file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1007119.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007119
loop_
_publ_author_name
'Durif, A'
'Forrat, F'
_publ_section_title
;
Sur quelques arseniates des terres rares a structure zircon.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1636
_journal_page_last 1638
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Dy As O4'
_chemical_formula_sum 'As Dy O4'
_chemical_name_systematic 'Dysprosium arsenate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.09
_cell_length_b 7.09
_cell_length_c 6.315
_cell_volume 317.4
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1007119
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007120.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007120
loop_
_publ_author_name
'Durif, A'
'Forrat, F'
_publ_section_title
;
Sur quelques arseniates des terres rares a structure zircon.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1636
_journal_page_last 1638
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Er As O4'
_chemical_formula_sum 'As Er O4'
_chemical_name_systematic 'Erbium arsenate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.045
_cell_length_b 7.045
_cell_length_c 6.3
_cell_volume 312.7
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1007120
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007121.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007121
loop_
_publ_author_name
'Durif, A'
'Forrat, F'
_publ_section_title
;
Sur quelques arseniates des terres rares a structure zircon.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 1636
_journal_page_last 1638
_journal_volume 245
_journal_year 1957
_chemical_formula_structural 'Yb As O4'
_chemical_formula_sum 'As O4 Yb'
_chemical_name_systematic 'Ytterbium arsenate'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 141
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.99
_cell_length_b 6.99
_cell_length_c 6.24
_cell_volume 304.9
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1007121
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007122.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007122
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques comooses isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Pb4 S O4 (P O4)2'
_chemical_formula_sum 'O12 P2 Pb4 S'
_chemical_name_systematic 'Tetralead sulfate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.443
_cell_length_b 10.443
_cell_length_c 10.443
_cell_volume 1138.9
_cod_database_code 1007122
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007123.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007123.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007123
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Pb4 Cr O4 (P O4)2'
_chemical_formula_sum 'Cr O12 P2 Pb4'
_chemical_name_systematic 'Tetralead chromate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.514
_cell_length_b 10.514
_cell_length_c 10.514
_cell_volume 1162.3
_cod_database_code 1007123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007124.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007124
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi Pb3 (P O4)3'
_chemical_formula_sum 'Bi O12 P3 Pb3'
_chemical_name_systematic 'Bismuth trilead phosphate'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.364
_cell_length_b 10.364
_cell_length_c 10.364
_cell_volume 1113.2
_cod_database_code 1007124
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007125.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007125
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi Pb3 (V O4)3'
_chemical_formula_sum 'Bi O12 Pb3 V3'
_chemical_name_systematic 'Bismuth trilead vanadate'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.733
_cell_length_b 10.733
_cell_length_c 10.733
_cell_volume 1236.4
_cod_database_code 1007125
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007126.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007126
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi Pb3 (As O4)3'
_chemical_formula_sum 'As3 Bi O12 Pb3'
_chemical_name_systematic 'Bismuth trilead arsenate'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.668
_cell_length_b 10.668
_cell_length_c 10.668
_cell_volume 1214.1
_cod_database_code 1007126
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007127.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007127
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorohes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi V O4 Pb3 (P O4)2'
_chemical_formula_sum 'Bi O12 P2 Pb3 V'
_chemical_name_systematic 'Bismuth trilead vanadate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.479
_cell_length_b 10.479
_cell_length_c 10.479
_cell_volume 1150.7
_cod_database_code 1007127
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007128.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007128
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi As O4 Pb3 (P O4)2'
_chemical_formula_sum 'As Bi O12 P2 Pb3'
_chemical_name_systematic 'Bismuth trilead arsenate bis(phosphate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.47
_cell_length_b 10.47
_cell_length_c 10.47
_cell_volume 1147.7
_cod_database_code 1007128
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007129.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007129
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi P O4 Pb3 (V O4)2'
_chemical_formula_sum 'Bi O12 P Pb3 V2'
_chemical_name_systematic 'Bismuth trilead phosphate bis(vanadate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.609
_cell_length_b 10.609
_cell_length_c 10.609
_cell_volume 1194.1
_cod_database_code 1007129
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007130.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007130
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi As O4 Pb3 (V O4)2'
_chemical_formula_sum 'As Bi O12 Pb3 V2'
_chemical_name_systematic 'Bismuth trilead arsenate bis(vanadate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.715
_cell_length_b 10.715
_cell_length_c 10.715
_cell_volume 1230.2
_cod_database_code 1007130
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007131.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007131
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi P O4 Pb3 (As O4)2'
_chemical_formula_sum 'As2 Bi O12 P Pb3'
_chemical_name_systematic 'Bismuth trilead phosphate bis(arsenate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.578
_cell_length_b 10.578
_cell_length_c 10.578
_cell_volume 1183.6
_cod_database_code 1007131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007132.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007132
loop_
_publ_author_name
'Durif, A'
_publ_section_title
;
Sur quelques composes isomorphes de l'Eulytine.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 2815
_journal_page_last 2817
_journal_volume 244
_journal_year 1957
_chemical_formula_structural 'Bi V O4 Pb3 (As O4)2'
_chemical_formula_sum 'As2 Bi O12 Pb3 V'
_chemical_name_systematic 'Bismuth trilead vanadate bis(arsenate)'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.692
_cell_length_b 10.692
_cell_length_c 10.692
_cell_volume 1222.3
_cod_database_code 1007132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1007133.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007133
loop_
_publ_author_name
'Rzaigui, M'
'Kbir Ariguib, N'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Structure of Triclinic Ce P~5~ O~14~: A New Type of
Ultraphosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 61
_journal_page_last 65
_journal_paper_doi 10.1016/0022-4596(84)90198-1
_journal_volume 52
_journal_year 1984
_chemical_formula_structural 'Ce P5 O14'
_chemical_formula_sum 'Ce O14 P5'
_chemical_name_systematic 'Cerium phyllo-14-oxopentaphosphate'
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_equiv_pos_as_xyz x,y,z
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 110.12(5)
_cell_angle_beta 102.68(5)
_cell_angle_gamma 82.13(5)
_cell_formula_units_Z 2
_cell_length_a 9.227(5)
_cell_length_b 8.890(5)
_cell_length_c 7.219(4)
_cell_volume 541.2
_exptl_crystal_density_meas 3.19
_refine_ls_R_factor_all 0.029
_cod_database_code 1007133
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce3+ 1 a 0. 0. 0. 1. 0 d
Ce2 Ce3+ 1 a 0.46469(3) 0.50580(4) 0.53310(6) 1. 0 d
P1 P5+ 1 a 0.1272(2) 0.0521(2) 0.5675(3) 1. 0 d
P2 P5+ 1 a 0.1553(2) 0.3997(2) 0.7406(3) 1. 0 d
P3 P5+ 1 a 0.1486(2) 0.6200(2) 0.1518(3) 1. 0 d
P4 P5+ 1 a 0.8759(2) 0.5883(2) 0.6283(3) 1. 0 d
P5 P5+ 1 a 0.9082(2) 0.4669(2) 0.2013(3) 1. 0 d
P6 P5+ 1 a 0.6009(2) 0.6054(2) 0.1177(3) 1. 0 d
P7 P5+ 1 a 0.6779(2) 0.9402(2) 0.2111(3) 1. 0 d
P8 P5+ 1 a 0.4024(2) 0.1177(2) 0.1051(3) 1. 0 d
P9 P5+ 1 a 0.6733(2) 0.1195(2) 0.6374(3) 1. 0 d
P10 P5+ 1 a 0.4346(2) 0.9568(2) 0.6850(3) 1. 0 d
O1 O2- 1 a 0.1473(6) 0.2268(5) 0.7409(8) 1. 0 d
O2 O2- 1 a 0.0848(6) 0.9525(6) 0.6696(8) 1. 0 d
O3 O2- 1 a 0.0446(6) 0.0703(7) 0.3798(8) 1. 0 d
O4 O2- 1 a 0.2097(5) 0.4864(7) 0.9679(9) 1. 0 d
O5 O2- 1 a -0.0117(6) 0.4504(7) 0.6890(9) 1. 0 d
O6 O2- 1 a 0.2503(6) 0.4162(7) 0.6122(9) 1. 0 d
O7 O2- 1 a 0.9792(5) 0.5666(6) 0.1091(8) 1. 0 d
O8 O2- 1 a 0.1369(7) 0.7782(6) 0.1202(11) 1. 0 d
O9 O2- 1 a 0.2308(6) 0.5920(7) 0.3360(9) 1. 0 d
O10 O2- 1 a 0.9232(6) 0.5777(6) 0.4234(8) 1. 0 d
O11 O2- 1 a 0.9117(8) 0.7459(6) 0.7710(9) 1. 0 d
O12 O2- 1 a 0.7277(5) 0.5302(7) 0.5897(9) 1. 0 d
O13 O2- 1 a 0.7409(5) 0.4730(6) 0.1053(8) 1. 0 d
O14 O2- 1 a 0.9720(6) 0.3034(6) 0.1727(9) 1. 0 d
O15 O2- 1 a 0.6958(6) 0.7651(5) 0.2128(10) 1. 0 d
O16 O2- 1 a 0.5237(6) 0.5896(6) 0.9132(8) 1. 0 d
O17 O2- 1 a 0.5215(6) 0.6036(7) 0.2718(9) 1. 0 d
O18 O2- 1 a 0.7365(5) 0.0445(6) 0.4316(8) 1. 0 d
O19 O2- 1 a 0.5048(5) 0.9756(6) 0.1699(8) 1. 0 d
O20 O2- 1 a 0.7567(5) 0.9696(7) 0.0738(8) 1. 0 d
O21 O2- 1 a 0.4448(5) 0.0954(5) 0.8914(8) 1. 0 d
O22 O2- 1 a 0.2491(5) 0.0800(7) 0.0811(9) 1. 0 d
O23 O2- 1 a 0.4564(7) 0.2738(6) 0.2381(9) 1. 0 d
O24 O2- 1 a 0.5730(5) 0.9725(6) 0.6064(8) 1. 0 d
O25 O2- 1 a 0.8017(5) 0.1232(6) 0.7991(8) 1. 0 d
O26 O2- 1 a 0.5736(6) 0.2628(6) 0.6339(9) 1. 0 d
O27 O2- 1 a 0.3008(5) 0.0081(6) 0.5413(8) 1. 0 d
O28 O2- 1 a 0.4320(6) 0.7973(6) 0.6974(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
P5+ 5.000
O2- -2.000
|
1007134.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007134.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007134
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Preparation and Crystal Structure of Copper Tetrasodium
Trimetaphosphate Tetrahydrate: Cu Na~4~ (P~3~ O~9~)~2~ (H~2~
O)~4~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 85
_journal_page_last 91
_journal_paper_doi 10.1002/zaac.19845140711
_journal_volume 514
_journal_year 1984
_chemical_formula_structural 'Cu Na4 (P3 O9)2 (H2 O)4'
_chemical_formula_sum 'Cu H8 Na4 O22 P6'
_chemical_name_systematic
;
Copper tetrasodium cyclo-triphosphate tetrahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 102.55(5)
_cell_angle_beta 97.85(5)
_cell_angle_gamma 84.00(5)
_cell_formula_units_Z 1
_cell_length_a 7.897(5)
_cell_length_b 8.361(5)
_cell_length_c 7.115(5)
_cell_volume 452.9
_exptl_crystal_density_meas 2.57
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'H8 Cu Na4 O22 P6'
_cod_database_code 1007134
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
P1 P5+ 2 i 0.79275(6) 0.16502(6) 0.44055(7) 1. 0 d
P2 P5+ 2 i 0.98434(6) 0.70453(6) 0.21542(7) 1. 0 d
P3 P5+ 2 i 0.28951(6) 0.50969(6) 0.33768(7) 1. 0 d
Na1 Na1+ 2 i 0.5781(1) 0.7970(1) 0.3549(1) 1. 0 d
Na2 Na1+ 2 i 0.6897(1) 0.4042(1) 0.1016(1) 1. 0 d
O1 O2- 2 i 0.3185(2) 0.9245(2) 0.4714(2) 1. 0 d
O2 O2- 2 i 0.8192(2) 0.1053(2) 0.2351(2) 1. 0 d
O3 O2- 2 i 0.0240(2) 0.8151(2) 0.4296(2) 1. 0 d
O4 O2- 2 i 0.7190(2) 0.3552(2) 0.4623(2) 1. 0 d
O5 O2- 2 i 0.0570(2) 0.7789(2) 0.0735(2) 1. 0 d
O6 O2- 2 i 0.8026(2) 0.6691(2) 0.1836(2) 1. 0 d
O7 O2- 2 i 0.0970(2) 0.5366(2) 0.234(2) 1. 0 d
O8 O2- 2 i 0.4133(2) 0.5543(2) 0.2224(2) 1. 0 d
O9 O2- 2 i 0.3066(2) 0.3460(2) 0.3879(2) 1. 0 d
O10 O2- 2 i 0.2042(2) 0.0717(2) 0.1686(2) 1. 0 d
O11 O2- 2 i 0.4846(2) 0.8242(2) 0.0209(2) 1. 0 d
H1 H1+ 2 i 0.213(4) 0.156(4) 0.220(5) 1. 0 d
H2 H1+ 2 i 0.242(5) 0.019(4) 0.243(5) 1. 0 d
H3 H1+ 2 i 0.566(5) 0.821(4) 0.973(5) 1. 0 d
H4 H1+ 2 i 0.576(5) 0.127(5) 0.032(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007135.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007135
loop_
_publ_author_name
'Jouini, O'
'Dabbabi, M'
'Averbuch-Pouchot, MT'
'Guitel, J C'
'Durif, A'
_publ_section_title
;
Structure du Phosphate de Cuivre(II) et de Trisodium Dodecahydrate, Cu
Na~3~ P~3~ O~10~ (H~2~ O)~12~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 728
_journal_page_last 730
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Cu Na3 P3 O10 (H2 O)12'
_chemical_formula_sum 'Cu H24 Na3 O22 P3'
_chemical_name_systematic 'Copper trisodium triphosphate dodecahydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.03(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.052(8)
_cell_length_b 9.234(3)
_cell_length_c 14.767(8)
_cell_volume 2052.5
_exptl_crystal_density_meas 1.95
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H24 Cu Na3 O22 P3'
_cod_database_code 1007135
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 e 0.17784(5) 0.04017(8) 0.25279(5) 1. 0 d
P1 P5+ 4 e 0.0993(1) 0.2760(2) 0.3865(1) 1. 0 d
P2 P5+ 4 e 0.9849(1) 0.1519(2) 0.2397(1) 1. 0 d
P3 P5+ 4 e 0.0973(1) 0.2674(2) 0.0932(1) 1. 0 d
Na1 Na1+ 4 e 0.4376(2) 0.2632(3) 0.2426(2) 1. 0 d
Na2 Na1+ 4 e 0.2917(2) 0.4671(3) 0.8547(2) 1. 0 d
Na3 Na1+ 4 e 0.3021(2) 0.3038(4) 0.6111(3) 1. 0 d
O1 O2- 4 e 0.0556(3) 0.2097(5) 0.4700(3) 1. 0 d
O2 O2- 4 e 0.1723(3) 0.1935(5) 0.3482(3) 1. 0 d
O3 O2- 4 e 0.1130(3) 0.4356(5) 0.3948(3) 1. 0 d
O4 O2- 4 e 0.0154(3) 0.2708(5) 0.3099(4) 1. 0 d
O5 O2- 4 e 0.3873(3) 0.3633(5) 0.7434(3) 1. 0 d
O6 O2- 4 e 0.0419(3) 0.0202(5) 0.2520(3) 1. 0 d
O7 O2- 4 e 0.5050(3) 0.2726(5) 0.6451(3) 1. 0 d
O8 O2- 4 e 0.1065(3) 0.4294(5) 0.0962(3) 1. 0 d
O9 O2- 4 e 0.1720(3) 0.1916(5) 0.1418(3) 1. 0 d
O10 O2- 4 e 0.0781(3) 0.2090(5) -0.0015(3) 1. 0 d
O11 O2- 4 e 0.1869(3) 0.5471(5) 0.2450(3) 1. 2 d
O12 O2- 4 e 0.3216(3) 0.3676(5) 0.3347(3) 1. 2 d
O13 O2- 4 e 0.5143(3) 0.1319(5) 0.3554(4) 1. 2 d
O14 O2- 4 e 0.3947(3) 0.4352(6) 0.9760(4) 1. 2 d
O15 O2- 4 e 0.2825(3) 0.1027(6) 0.5117(4) 1. 2 d
O16 O2- 4 e 0.1757(3) 0.2096(6) 0.6952(4) 1. 2 d
O17 O2- 4 e 0.5173(3) 0.1446(6) 0.1240(3) 1. 2 d
O18 O2- 4 e 0.2219(3) 0.2362(4) 0.8791(4) 1. 2 d
O19 O2- 4 e 0.3255(3) 0.3524(6) 0.1419(4) 1. 2 d
O20 O2- 4 e 0.3938(3) 0.4164(5) 0.4999(4) 1. 2 d
O21 O2- 4 e 0.1900(4) 0.4863(6) 0.5638(4) 1. 2 d
O22 O2- 4 e 0.3443(4) 0.0344(7) 0.7215(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007136.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007136
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal data for two new phosphate-tellurates: Te (O H)~6~ (Tl (H~2~ P
O~4~))~2~ (Tl~2~ (H P O~4~)) and Te (O H)~6~ (Tl (H~2~ P O~4~))~2~.
Crystal structure of Te (O H)~6~ (Tl (H~2~ P O~4~))~2~.
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 71
_journal_page_last 76
_journal_paper_doi 10.1016/0025-5408(81)90180-X
_journal_volume 16
_journal_year 1981
_chemical_formula_structural 'TE (O H)6 (TL (H2 P O4))2'
_chemical_formula_sum 'H10 O14 P2 Te Tl2'
_chemical_name_systematic
;
TELLURIUM(VI) HYDROXIDE BIS(THALLIUM DIHYDROGENPHOSPHATE)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 113.38(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.285(5)
_cell_length_b 14.74(1)
_cell_length_c 7.844(5)
_cell_volume 667.0
_exptl_crystal_density_meas 4.14
_refine_ls_R_factor_all 0.037
_cod_database_code 1007136
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 4 ? 0.31173(6) 0.08193(3) 0.60412(5) 1. 0 d
Te1 Te6+ 2 ? 0. 0. 0. 1. 0 d
P1 P5+ 4 ? 0.7245(3) 0.1831(1) 0.3905(3) 1. 0 d
O1 O2- 4 ? 0.770(1) 0.0027(4) 0.1017(8) 1. 1 d
O2 O2- 4 ? 0.382(1) 0.3896(4) 0.3648(7) 1. 1 d
O3 O2- 4 ? 0.202(1) 0.0693(5) 0.2078(8) 1. 1 d
O4 O2- 4 ? 0.588(1) 0.1522(4) 0.1930(8) 1. 0 d
O5 O2- 4 ? 0.889(1) 0.2614(5) 0.3830(9) 1. 0 d
O6 O2- 4 ? 0.849(1) 0.1077(5) 0.5174(8) 1. 0 d
O7 O2- 4 ? 0.559(1) 0.2248(5) 0.4775(8) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Te6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007137.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007137
loop_
_publ_author_name
'Tordjman, I'
'Guitel, J C'
'Durif, A'
'Averbuch, M T'
'Masse, R'
_publ_section_title
;
Structure cristalline du monophosphate Ag Co P O~4~100521-Syntheses of
Hollandite type Rb~2~ Cr~8~ O~16~, K~2~ Cr~2~ V~6~ O~16~ and K~2~ V~8~
O~16~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 983
_journal_page_last 988
_journal_paper_doi 10.1016/0025-5408(78)90111-3
_journal_volume 13
_journal_year 1978
_chemical_formula_structural 'AG CO P O4'
_chemical_formula_sum 'Ag Co O4 P'
_chemical_name_systematic 'SILVER COBALT PHOSPHATE'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 102.33(17)
_cell_angle_beta 106.27(17)
_cell_angle_gamma 80.13(17)
_cell_formula_units_Z 4
_cell_length_a 9.516(2)
_cell_length_b 5.547(1)
_cell_length_c 6.572(2)
_cell_volume 323.0
_refine_ls_R_factor_all 0.038
_cod_database_code 1007137
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ag1 Ag1+ 2 i 0.11878(4) 0.33457(7) 0.37342(5) 1. 0 d
Ag2 Ag1+ 2 i 0.24864(4) 0.84128(7) 0.47953(5) 1. 0 d
Co1 Co2+ 2 i 0.42991(5) 0.21377(8) 0.16703(7) 1. 0 d
Co2 Co2+ 2 i 0.21209(5) 0.67798(9) 0.93963(7) 1. 0 d
P1 P5+ 2 i 0.4643(1) 0.3216(1) 0.7139(1) 1. 0 d
P2 P5+ 2 i 0.0931(1) 0.1809(1) 0.8534(1) 1. 0 d
O1 O2- 2 i 0.4426(3) 0.1311(4) 0.8388(4) 1. 0 d
O2 O2- 2 i 0.6305(3) 0.3602(5) 0.7769(4) 1. 0 d
O3 O2- 2 i 0.4076(3) 0.2364(5) 0.4730(4) 1. 0 d
O4 O2- 2 i 0.3879(3) 0.5838(4) 0.7845(4) 1. 0 d
O5 O2- 2 i 0.2084(3) 0.1877(6) 0.0713(4) 1. 0 d
O6 O2- 2 i -0.0630(3) 0.2394(5) 0.8808(4) 1. 0 d
O7 O2- 2 i 0.1144(3) -0.0848(5) 0.7254(4) 1. 0 d
O8 O2- 2 i 0.1211(3) 0.3741(4) 0.7339(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1007138.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007138
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline d'un phospho-tellurate de rubidium: Te (O H)~6~
Rb~2~ (H P O~4~) Rb (H~2~ P O~4~)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1219
_journal_page_last 1223
_journal_paper_doi 10.1016/0025-5408(79)90217-4
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'TE (O H)6 RB2 (H P O4) RB (H2 P O4)'
_chemical_formula_sum 'H9 O14 P2 Rb3 Te'
_chemical_name_systematic
;
Telluric acid rubidium hydrogenphosphate dihydrogenphosphate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.32(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.26(1)
_cell_length_b 7.059(3)
_cell_length_c 8.225(3)
_cell_volume 711.8
_refine_ls_R_factor_all 0.051
_cod_database_code 1007138
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 2 a 0. 0. 0. 1. 0 d
Rb1 Rb1+ 2 c 0. 0. 0.5 1. 0 d
Rb2 Rb1+ 4 e 0.31319(7) 0.0028(2) 0.1671(1) 1. 0 d
P1 P5+ 4 e 0.3345(2) 0.0151(4) 0.6498(3) 1. 0 d
O1 O2- 4 e 0.1054(5) 0.4995(10) 0.1896(7) 1. 0 d
O2 O2- 4 e 0.0694(6) 0.1288(10) 0.1783(8) 1. 1 d
O3 O2- 4 e 0.0271(6) 0.2046(10) 0.8557(8) 1. 1 d
O4 O2- 4 e 0.8618(5) 0.1093(11) 0.0566(9) 1. 1 d
O5 O2- 4 e 0.2263(5) -0.0938(10) 0.6462(8) 1. 0 d
O6 O2- 4 e 0.0955(6) 0.4500(9) 0.4967(8) 1. 0 d
O7 O2- 4 e 0.3116(6) 0.2354(9) 0.6268(9) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 4.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007139.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007139
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structures of two cesium phosphate-tellurates: (Te(O H)~6~)
(Cs~2~ H P O~4~) and (Te(O H)~6~) (Cs~2~ H P O~4~) (Cs H~2~ P
O~4~)~2~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 387
_journal_page_last 395
_journal_paper_doi 10.1016/0025-5408(80)90183-X
_journal_volume 15
_journal_year 1980
_chemical_formula_structural '(TE (O H)6) (CS2 H P O4)'
_chemical_formula_sum 'Cs2 H7 O10 P Te'
_chemical_name_systematic
;
TELLURIUM(VI) HYDROXIDE DICAESIUM HYDROGENPHOSPHATE
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 89.89(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.204(5)
_cell_length_b 18.416(9)
_cell_length_c 6.995(5)
_cell_volume 1056.8
_exptl_crystal_density_meas 3.74
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H7 Cs2 O10 P Te'
_cod_database_code 1007139
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 ? 0.47879(8) 0.34915(4) 0.7460(1) 1. 0 d
Cs2 Cs1+ 4 ? 0.83857(9) 0.54866(4) 0.7301(1) 1. 0 d
Te1 Te6+ 4 ? 0.48322(7) 0.19505(3) 0.25707(9) 1. 0 d
P1 P5+ 4 ? 0.6819(3) 0.4537(1) 0.2443(4) 1. 0 d
O1 O2- 4 ? 0.705(1) 0.0155(4) 0.197(1) 1. 0 d
O2 O2- 4 ? 0.7713(8) 0.3800(4) 0.259(1) 1. 0 d
O3 O2- 4 ? 0.5896(10) 0.1192(4) 0.386(1) 1. 1 d
O4 O2- 4 ? 0.6324(10) 0.2604(4) 0.382(1) 1. 1 d
O5 O2- 4 ? 0.3744(9) 0.2783(4) 0.151(1) 1. 1 d
O6 O2- 4 ? 0.3376(9) 0.1280(4) 0.136(1) 1. 1 d
O7 O2- 4 ? 0.3317(10) 0.2041(4) 0.464(1) 1. 1 d
O8 O2- 4 ? 0.1219(11) 0.0371(5) 0.536(1) 1. 0 d
O9 O2- 4 ? 0.1215(10) 0.3147(5) 0.537(1) 1. 1 d
O10 O2- 4 ? 0.5305(10) 0.4501(5) 0.381(1) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 7. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Te6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007140.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007140
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structures of two cesium phosphate-tellurates: (Te(O H)~6~)
(Cs~2~ H P O~4~) and (Te(O H)~6~) (Cs~2~ H P O~4~) (Cs H~2~ P
O~4~)~2~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 387
_journal_page_last 395
_journal_paper_doi 10.1016/0025-5408(80)90183-X
_journal_volume 15
_journal_year 1980
_chemical_formula_structural '(TE (O H)6) (CS4 H P O4 (H2 P O4)2)'
_chemical_formula_sum 'Cs4 H11 O18 P3 Te'
_chemical_name_systematic
;
TELLURIUM(VI) HYDROXIDE TETRACAESIUM HYDROGENPHOSPHATE
BIS(DIHYDROGENPHOSPHATE)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 106.27(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.591(6)
_cell_length_b 13.163(9)
_cell_length_c 8.367(5)
_cell_volume 1014.0
_exptl_crystal_density_meas 3.46
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H11 Cs4 O18 P3 Te'
_cod_database_code 1007140
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 2 e -0.00589(6) 0.25 -0.02142(7) 1. 0 d
Cs1 Cs1+ 2 e 0.04312(7) 0.25 0.49539(8) 1. 0 d
Cs2 Cs1+ 4 f 0.26786(5) 0.01107(4) 0.26852(6) 1. 0 d
Cs3 Cs1+ 2 e 0.51306(7) 0.75 0.02478(9) 1. 0 d
P1 P5+ 4 f 0.7076(2) 0.4938(1) 0.2392(2) 1. 0 d
P2 P5+ 2 e 0.4856(3) 0.25 0.4737(3) 1. 0 d
O1 O2- 4 f 0.0104(5) 0.6482(4) 0.1867(6) 1. 1 d
O2 O2- 2 e 0.2167(7) 0.75 0.0948(9) 1. 1 d
O3 O2- 2 e 0.1996(7) 0.25 0.0458(9) 1. 1 d
O4 O2- 4 f -0.0052(5) 0.3506(4) 0.1443(6) 1. 1 d
O5 O2- 4 f 0.7092(6) 0.5940(4) 0.3331(7) 1. 0 d
O6 O2- 4 f 0.5521(5) 0.4654(4) 0.1428(7) 1. 0 d
O7 O2- 4 f 0.8089(5) 0.4999(5) 0.1275(6) 1. 0 d
O8 O2- 4 f 0.7612(6) 0.4073(5) 0.3731(7) 1. 0 d
O9 O2- 2 e 0.3357(9) 0.25 0.3575(10) 1. 0 d
O10 O2- 2 e 0.6091(8) 0.25 0.390(1) 1. 0 d
O11 O2- 4 f 0.4933(6) 0.8459(5) 0.4119(7) 1. 0 d
H1 H1+ 2 e -1. -1. -1. 11. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007141.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007141
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of (K H SO~4~)(K H~2~ P O~4~)
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 427
_journal_page_last 430
_journal_paper_doi 10.1016/0025-5408(80)90047-1
_journal_volume 15
_journal_year 1980
_chemical_formula_structural 'K2 (H S O4) (H2 P O4)'
_chemical_formula_sum 'H3 K2 O8 P S'
_chemical_name_systematic
;
DIPOTASSIUM HYDROGENSULFATE DIHYDROGENPHOSPHATE
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 99.56(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.434(3)
_cell_length_b 7.341(3)
_cell_length_c 7.148(3)
_cell_volume 384.7
_refine_ls_R_factor_all 0.034
_cod_database_code 1007141
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 ? 0.20842(9) 0.1953(1) 0.6023(1) 1. 0 d
S1 S6+ 4 ? 0.2473(2) 0.2024(2) 0.0942(2) 0.5 0 d
P1 P5+ 4 ? 0.2473(2) 0.2024(2) 0.0942(2) 0.5 0 d
O1 O2- 4 ? 0.1040(3) 0.2836(4) 0.1966(3) 1. 0 d
O2 O2- 4 ? 0.1579(3) 0.0463(3) 0.9731(3) 1. 0 d
O3 O2- 4 ? 0.3273(3) 0.3352(3) 0.9802(3) 1. 0 d
O4 O2- 4 ? 0.3968(4) 0.1214(4) 0.2429(4) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 1.5 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
S6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007142.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007142
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Affinement de la structure cristalline du germanate de bismuth Bi~4~
(Ge O~4~)~3~.
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 555
_journal_page_last 556
_journal_volume 295
_journal_year 1982
_chemical_formula_structural 'Bi4 (Ge O4)3'
_chemical_formula_sum 'Bi4 Ge3 O12'
_chemical_name_systematic 'Bismuth germanate'
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.497(8)
_cell_length_b 10.497(8)
_cell_length_c 10.497(8)
_cell_volume 1156.6
_refine_ls_R_factor_all 0.017
_cod_database_code 1007142
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 c 0.08746(13) 0.08746(13) 0.08746(13) 1. 0 d
Ge1 Ge4+ 12 a 0.375 0. 0.25 1. 0 d
O1 O2- 48 e 0.06948(92) 0.12673(90) 0.28873(84) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ge4+ 4.000
O2- -2.000
|
1007143.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007143
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Preparation and crystal structure of Copper tetrasodium
trimetaphosphate tetrahydrate: Cu Na~4~ (P~3~ O~9~)~2~ (H~2~
O)~4~
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 85
_journal_page_last 91
_journal_paper_doi 10.1002/zaac.19845140711
_journal_volume 514
_journal_year 1984
_chemical_formula_structural 'Cu Na4 (P3 O9)2 (H2 O)4'
_chemical_formula_sum 'Cu H8 Na4 O22 P6'
_chemical_name_systematic
;
Copper tetrasodium cyclo-triphosphate tetrahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 102.46(5)
_cell_angle_beta 97.89(5)
_cell_angle_gamma 84.04(5)
_cell_formula_units_Z 1
_cell_length_a 7.907(5)
_cell_length_b 8.364(5)
_cell_length_c 7.122(5)
_cell_volume 454.2
_refine_ls_R_factor_all 0.017
_cod_original_formula_sum 'H8 Cu Na4 O22 P6'
_cod_database_code 1007143
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
P1 P5+ 2 i 0.79275(6) 0.16502(6) 0.44055(7) 1. 0 d
P2 P5+ 2 i 0.98434(6) 0.70453(6) 0.21542(7) 1. 0 d
P3 P5+ 2 i 0.28951(6) 0.50969(6) 0.33768(7) 1. 0 d
Na1 Na1+ 2 i 0.5781(1) 0.7970(1) 0.3549(1) 1. 0 d
Na2 Na1+ 2 i 0.6897(1) 0.4042(1) 0.1016(1) 1. 0 d
O1 O2- 2 i 0.3185(2) 0.9245(2) 0.4714(2) 1. 0 d
O2 O2- 2 i 0.8192(2) 0.1053(2) 0.2351(2) 1. 0 d
O3 O2- 2 i 0.0240(2) 0.8151(2) 0.4296(2) 1. 0 d
O4 O2- 2 i 0.7190(2) 0.3552(2) 0.4623(2) 1. 0 d
O5 O2- 2 i 0.0570(2) 0.7789(2) 0.0735(2) 1. 0 d
O6 O2- 2 i 0.8026(2) 0.6691(2) 0.1836(2) 1. 0 d
O7 O2- 2 i 0.0970(2) 0.5366(2) 0.2334(2) 1. 0 d
O8 O2- 2 i 0.4133(2) 0.5543(2) 0.2224(2) 1. 0 d
O9 O2- 2 i 0.3066(2) 0.3460(2) 0.3879(2) 1. 0 d
O10 O2- 2 i 0.2042(2) 0.0717(2) 0.1686(2) 1. 0 d
O11 O2- 2 i 0.4846(2) 0.8242(2) 0.0209(2) 1. 0 d
H1 H1+ 2 i 0.213(4) 0.156(4) 0.220(5) 1. 0 d
H2 H1+ 2 i 0.242(5) 0.019(4) 0.243(5) 1. 0 d
H3 H1+ 2 i 0.566(5) 0.821(4) 0.973(5) 1. 0 d
H4 H1+ 2 i 0.576(5) 0.127(5) 0.032(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007144.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007144
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of a New Form of Rubidium Dihydrogenphosphate, Rb H~2~ P O~4~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 665
_journal_page_last 667
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Rb H2 P O4'
_chemical_formula_sum 'H2 O4 P Rb'
_chemical_name_systematic 'Rubidium dihydrogenphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 109.07(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.606(5)
_cell_length_b 6.236(5)
_cell_length_c 7.738(5)
_cell_volume 438.1
_refine_ls_R_factor_all 0.032
_cod_database_code 1007144
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 e 0.28464(6) 0.2383(1) 0.26559(8) 1. 0 d
P1 P5+ 4 e 0.4823(1) 0.2458(4) 0.7577(2) 1. 0 d
O1 O2- 4 e 0.4452(4) 0.7551(10) 0.3979(5) 1. 0 d
O2 O2- 4 e 0.9307(5) 0.5839(8) 0.0944(7) 1. 0 d
O3 O2- 4 e 0.6751(4) 0.8198(9) 0.3312(7) 1. 0 d
O4 O2- 4 e 0.0010(6) 0.9747(9) 0.1618(7) 1. 0 d
H1 H1+ 4 e 0.501(9) 0.55(1) 0.07(1) 1. 0 d
H2 H1+ 4 e 0.346(9) 0.74(2) 0.37(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007145.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007145
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of pentarubidium heptahydrogentetrakis(phosphate)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1555
_journal_page_last 1556
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Rb5 H7 (P O4)4'
_chemical_formula_sum 'H7 O16 P4 Rb5'
_chemical_name_systematic
;
Pentarubidium heptahydrogentetrakis(phosphate)
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 28.57(6)
_cell_length_b 10.277(5)
_cell_length_c 6.090(3)
_cell_volume 1788.1
_refine_ls_R_factor_all 0.056
_cod_database_code 1007145
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.37420(6) 0.1766(2) 0.75 1. 0 d
Rb2 Rb1+ 4 c 0.42038(7) 0.4120(2) 0.25 1. 0 d
Rb3 Rb1+ 4 c 0.06097(7) 0.2912(2) 0.25 1. 0 d
Rb4 Rb1+ 4 c 0.28078(7) 0.1424(2) 0.25 1. 0 d
Rb5 Rb1+ 4 c 0.19212(7) 0.2376(2) 0.75 1. 0 d
P1 P5+ 4 c 0.2248(2) 0.4547(6) 0.25 1. 0 d
P2 P5+ 4 c -0.0039(2) 0.1908(6) 0.75 1. 0 d
P3 P5+ 4 c 0.3474(2) 0.5170(6) 0.75 1. 0 d
P4 P5+ 4 c 0.4142(2) 0.0131(6) 0.25 1. 0 d
O1 O2- 4 c 0.2796(5) 0.096(2) 0.75 1. 0 d
O2 O2- 4 c 0.1732(5) 0.396(2) 0.25 1. 0 d
O3 O2- 8 d 0.2480(3) 0.401(1) 0.044(2) 1. 0 d
O4 O2- 8 d 0.4773(4) 0.248(1) 0.956(2) 1. 0 d
O5 O2- 4 c 0.9848(5) 0.040(1) 0.75 1. 0 d
O6 O2- 4 c 0.0501(4) 0.186(1) 0.75 1. 0 d
O7 O2- 8 d 0.3333(4) 0.434(1) 0.543(2) 1. 0 d
O8 O2- 4 c 0.1777(5) 0.143(2) 0.25 1. 0 d
O9 O2- 4 c 0.1010(5) 0.025(2) 0.25 1. 0 d
O10 O2- 8 d 0.0536(3) 0.522(1) 0.958(2) 1. 0 d
O11 O2- 4 c 0.1049(4) 0.375(1) 0.75 1. 0 d
O12 O2- 4 c 0.3792(4) 0.118(1) 0.25 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 7. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007146.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007146
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Cs~4~ Sr~3~ H~2~ (P~4~ O~12~)~3~, a new derivative of Al~4~ (P~4~
O~12~)~3~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1557
_journal_page_last 1558
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Cs4 Sr3 H2 (P4 O12)3'
_chemical_formula_sum 'Cs4 H2 O36 P12 Sr3'
_chemical_name_systematic
;
Tetracaesium tristrontium dihydrogentris(tetrametaphosphate)
;
_space_group_IT_number 220
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 220
_symmetry_space_group_name_Hall 'I -4bd 2c 3'
_symmetry_space_group_name_H-M 'I -4 3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.455(5)
_cell_length_b 15.455(5)
_cell_length_c 15.455(5)
_cell_volume 3691.5
_exptl_crystal_density_meas 3.14
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'H2 Cs4 O36 P12 Sr3'
_cod_database_code 1007146
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
1/2+y,1/2+z,1/2+x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
1/2+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 16 c 0.3678(2) 0.3678(2) 0.3678(2) 1. 0 d
Sr1 Sr2+ 12 a 0.875 0. 0.25 1. 0 d
P1 P5+ 48 e 0.2987(1) 0.3810(2) 0.1234(2) 1. 0 d
O1 O2- 48 e 0.4194(5) 0.0352(4) 0.3396(4) 1. 0 d
O2 O2- 48 e 0.4598(6) 0.1730(5) 0.2723(5) 1. 0 d
O3 O2- 48 e 0.1058(4) 0.0863(5) 0.4332(5) 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Sr2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007147.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007147
loop_
_publ_author_name
'Boubia, M'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Ordered As O~4~ and S O~4~ tetrahedra in diammonium trihydrogenarsenate
sulfate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1562
_journal_page_last 1564
_journal_volume 41
_journal_year 1985
_chemical_formula_structural '(N H4)2 H3 As O4 S O4'
_chemical_formula_sum 'As H11 N2 O8 S'
_chemical_name_systematic 'Diammonium trihydrogenarsenate sulfate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.40(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.95(1)
_cell_length_b 7.660(5)
_cell_length_c 9.658(6)
_cell_volume 883.3
_exptl_crystal_density_meas 2.06
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'H11 As N2 O8 S'
_cod_database_code 1007147
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
As1 As5+ 4 e 0.17602(6) 0.1862(9) 0.42489(7) 1. 0 d
S1 S6+ 4 e 0.3224(1) 0.6841(2) 0.5702(2) 1. 0 d
O1 O2- 4 e 0.1672(4) 0.0160(7) 0.3126(5) 1. 0 d
O2 O2- 4 e 0.3024(4) 0.2821(6) 0.4000(5) 1. 0 d
O3 O2- 4 e 0.1840(6) 0.0992(8) 0.5881(5) 1. 0 d
O4 O2- 4 e 0.0664(4) 0.3131(8) 0.4075(5) 1. 0 d
O5 O2- 4 e 0.3407(4) 0.5400(7) 0.6713(5) 1. 0 d
O6 O2- 4 e 0.2149(4) 0.7686(7) 0.5948(6) 1. 0 d
O7 O2- 4 e 0.3189(5) 0.6122(7) 0.4282(5) 1. 0 d
O8 O2- 4 e 0.4149(4) 0.8092(8) 0.5863(5) 1. 0 d
N1 N3- 4 e 0.0657(5) 0.6667(8) 0.3414(6) 1. 0 d
N2 N3- 4 e 0.4554(5) 0.1848(10) 0.6586(6) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 11. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
As5+ 5.000
S6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007148.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007148
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of tetrapotassium tetrametaphosphate tetrahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1564
_journal_page_last 1566
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'K4 P4 O12 (H2 O)4'
_chemical_formula_sum 'H8 K4 O16 P4'
_chemical_name_systematic
;
Tetrapotassium tetrametaphosphate tetrahydrate
;
_space_group_IT_number 82
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 82
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.061(3)
_cell_length_b 9.061(3)
_cell_length_c 10.284(5)
_cell_volume 844.3
_exptl_crystal_density_meas 2.14
_refine_ls_R_factor_all 0.03
_cod_database_code 1007148
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 g 0.45927(9) 0.2444(1) 0.13320(8) 1. 0 d
P1 P5+ 8 g 0.07129(8) 0.21842(8) -0.0005(1) 1. 0 d
O1 O2- 8 g 0.8406(3) 0.7240(3) 0.1108(3) 1. 0 d
O2 O2- 8 g 0.5367(3) 0.8180(3) 0.3895(3) 1. 0 d
O3 O2- 8 g 0.9243(3) 0.1497(3) 0.0625(2) 1. 0 d
O4 O2- 8 g 0.0488(4) 0.2078(4) 0.3613(3) 1. 0 d
H1 H1+ 8 g 0.966(7) 0.263(7) 0.372(6) 1. 0 d
H2 H1+ 8 g 0.106(9) 0.235(10) 0.285(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007149.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007149
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
Etude structurale de la forme haute temperature du monophosphate de
bismuth Bi P O~4~
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 849
_journal_page_last 851
_journal_volume 300
_journal_year 1985
_chemical_formula_structural 'Bi P O4'
_chemical_formula_sum 'Bi O4 P'
_chemical_name_systematic 'Bismut phosphate - high-temperature phase'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 96.24(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.871(3)
_cell_length_b 7.073(3)
_cell_length_c 4.709(3)
_cell_volume 161.3
_refine_ls_R_factor_all 0.037
_cod_database_code 1007149
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 2 e 0.14343(9) 0.25 0.16750(9) 1. 0 d
P1 P5+ 2 e 0.3736(6) 0.75 0.3042(6) 1. 0 d
O1 O2- 2 e 0.678(2) 0.75 0.230(2) 1. 0 d
O2 O2- 2 e 0.599(2) 0.25 0.368(2) 1. 0 d
O3 O2- 4 f 0.208(1) 0.579(1) 0.174(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
O2- -2.000
|
1007150.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007150
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of strontium tetrametaphosphate hexahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 927
_journal_page_last 928
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Sr2 P4 O12 (H2 O)6'
_chemical_formula_sum 'H12 O18 P4 Sr2'
_chemical_name_systematic 'Distrontium tetrametaphosphate hexahydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 101.62(5)
_cell_angle_beta 109.98(5)
_cell_angle_gamma 95.65(5)
_cell_formula_units_Z 1
_cell_length_a 6.644(3)
_cell_length_b 7.365(4)
_cell_length_c 8.618(4)
_cell_volume 381.7
_refine_ls_R_factor_all 0.042
_cod_database_code 1007150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 i 0.59881(8) 0.25201(7) 0.69116(6) 1. 0 d
P1 P5+ 2 i 0.2363(2) 0.1960(2) 0.2387(2) 1. 0 d
P2 P5+ 2 i 0.8421(2) 0.9056(2) 0.1247(2) 1. 0 d
O1 O2- 2 i 0.0216(6) 0.8825(5) 0.8242(5) 1. 0 d
O2 O2- 2 i 0.7048(6) 0.8855(6) 0.9265(5) 1. 0 d
O3 O2- 2 i 0.7417(7) 0.5965(5) 0.7254(5) 1. 0 d
O4 O2- 2 i 0.6422(6) 0.8946(5) 0.6273(5) 1. 0 d
O5 O2- 2 i 0.0062(6) 0.2320(5) 0.8588(5) 1. 0 d
O6 O2- 2 i 0.3108(6) 0.0872(6) 0.7835(5) 1. 0 d
O7 O2- 2 i 0.7340(7) 0.5717(6) 0.3568(5) 1. 0 d
O8 O2- 2 i 0.7368(8) 0.4064(6) 0.0279(6) 1. 0 d
O9 O2- 2 i 0.8182(7) 0.2533(6) 0.4895(5) 1. 0 d
H1 H1+ 2 i 0.74(1) 0.50(1) 0.27(1) 1. 0 d
H2 H1+ 2 i 0.75(1) 0.52(1) 0.43(1) 1. 0 d
H3 H1+ 2 i 0.78(1) 0.39(1) 0.12(1) 1. 0 d
H4 H1+ 2 i 0.83(2) 0.50(1) 0.04(1) 1. 0 d
H5 H1+ 2 i 0.03(1) 0.73(1) 0.47(1) 1. 0 d
H6 H1+ 2 i 0.79(1) 0.15(1) 0.39(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007151.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007151
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of mercury potassium trimetaphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 930
_journal_page_last 931
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Hg K P3 O9'
_chemical_formula_sum 'Hg K O9 P3'
_chemical_name_systematic 'Mercury potassium trimetaphosphate'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.164(6)
_cell_length_b 12.46(1)
_cell_length_c 5.622(2)
_cell_volume 782.0
_refine_ls_R_factor_all 0.042
_cod_database_code 1007151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 4 a 0.47903(4) 0.13628(3) 0.09635(8) 1. 0 d
K1 K1+ 4 a 0.1164(2) 0.0795(2) 0.0975(6) 1. 0 d
P1 P5+ 4 a 0.4169(2) 0.3719(2) 0.3821(6) 1. 0 d
P2 P5+ 4 a 0.3085(2) 0.1862(2) 0.5838(6) 1. 0 d
P3 P5+ 4 a 0.1574(2) 0.3572(2) 0.3946(6) 1. 0 d
O1 O2- 4 a 0.2831(7) 0.4209(6) 0.384(2) 1. 0 d
O2 O2- 4 a 0.4083(7) 0.2801(6) 0.582(2) 1. 0 d
O3 O2- 4 a 0.5014(8) 0.4553(7) 0.476(2) 1. 0 d
O4 O2- 4 a 0.4449(9) 0.3193(8) 0.147(2) 1. 0 d
O5 O2- 4 a 0.1882(7) 0.2561(7) 0.570(2) 1. 0 d
O6 O2- 4 a 0.3176(7) 0.1207(7) 0.361(1) 1. 0 d
O7 O2- 4 a 0.3149(8) 0.1291(8) 0.811(2) 1. 0 d
O8 O2- 4 a 0.1277(9) 0.3160(8) 0.155(2) 1. 0 d
O9 O2- 4 a 0.0687(8) 0.4241(8) 0.526(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1007152.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007152
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of Tetralithium Tetrametaphosphate Pentahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 129
_journal_page_last 131
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Li4 P4 O12 (H2 O)5'
_chemical_formula_sum 'H10 Li4 O17 P4'
_chemical_name_systematic
;
Tetralithium cyclo-tetraphosphate pentahydrate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 127.32(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.073(8)
_cell_length_b 17.029(8)
_cell_length_c 13.554(6)
_cell_volume 3133.8
_refine_ls_R_factor_all 0.034
_cod_database_code 1007152
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 8 f 0.10931(4) 0.21852(4) 0.72686(5) 1. 0 d
P2 P5+ 8 f 0.10514(4) 0.22532(4) 0.94042(5) 1. 0 d
P3 P5+ 8 f 0.10694(4) 0.47358(4) 0.22564(5) 1. 0 d
P4 P5+ 8 f 0.10625(4) 0.47192(4) 0.44027(5) 1. 0 d
O1 O2- 8 f 0.3302(7) 0.3359(6) 0.506(2) 1. 2 d
O2 O2- 8 f 0.1202(2) 0.0111(2) 0.4616(4) 1. 2 d
O3 O2- 8 f 0.10058(2) 0.2491(2) 0.1389(3) 1. 2 d
O4 O2- 8 f 0.1691(2) 0.1354(2) 0.2255(3) 1. 2 d
O5 O2- 8 f 0.0823(3) -0.0047(3) 0.190(1) 1. 2 d
O6 O2- 8 f 0.8239(1) 0.1498(1) 0.7280(2) 1. 0 d
O7 O2- 8 f 0.1187(1) 0.2823(1) 0.6603(1) 1. 0 d
O8 O2- 8 f 0.1129(1) 0.2586(1) 0.8361(2) 1. 0 d
O9 O2- 8 f 0.0003(1) 0.1824(1) 0.6394(2) 1. 0 d
O10 O2- 8 f 0.1020(1) 0.2945(1) 0.0042(2) 1. 0 d
O11 O2- 8 f 0.1790(1) 0.1637(1) 0.0161(2) 1. 0 d
O12 O2- 8 f 0.1129(1) 0.4083(1) 0.1581(1) 1. 0 d
O13 O2- 8 f 0.1801(1) 0.5383(1) 0.2786(1) 1. 0 d
O14 O2- 8 f 0.9999(1) 0.5135(1) 0.1396(2) 1. 0 d
O15 O2- 8 f 0.1819(1) 0.5347(1) 0.5036(1) 1. 0 d
O16 O2- 8 f 0.3915(1) 0.0938(1) 0.4858(2) 1. 0 d
O17 O2- 8 f 0.8913(1) 0.4330(1) 0.1662(1) 1. 0 d
Li1 Li1+ 8 f 0.1898(3) 0.3784(3) 0.1031(3) 1. 0 d
Li2 Li1+ 8 f 0.3313(3) 0.1227(3) 0.3127(4) 1. 0 d
Li3 Li1+ 8 f -0.0010(3) 0.3306(4) 0.4736(5) 1. 0 d
Li4 Li1+ 8 f 0.2316(3) 0.638(3) 0.0405(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1007153.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007153
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure du trimataphosphate de barium - sodium trihydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 390
_journal_page_last 392
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Ba Na P3 O9 (H2 O)3'
_chemical_formula_sum 'Ba H6 Na O12 P3'
_chemical_name_systematic 'Barium sodium trimetaphosphate trihydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 116.46(5)
_cell_angle_beta 95.97(5)
_cell_angle_gamma 74.03(5)
_cell_formula_units_Z 2
_cell_length_a 7.067(3)
_cell_length_b 9.071(3)
_cell_length_c 9.906(4)
_cell_volume 546.4
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H6 Ba Na O12 P3'
_cod_database_code 1007153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.05022(2) 0.23647(2) 0.19124(2) 1. 0 d
P1 P5+ 2 i 0.1428(1) 0.68964(8) 0.41784(7) 1. 0 d
P2 P5+ 2 i 0.1988(1) 0.77392(8) 0.17849(7) 1. 0 d
P3 P5+ 2 i 0.4572(1) 0.47217(8) 0.19898(7) 1. 0 d
Na1 Na1+ 2 i 0.7816(2) 0.6331(2) 0.1316(2) 1. 0 d
O1 O2- 2 i 0.1391(3) 0.8208(2) 0.3485(2) 1. 0 d
O2 O2- 2 i -0.0029(3) 0.5887(3) 0.3368(3) 1. 0 d
O3 O2- 2 i 0.8652(4) 0.2174(3) 0.4164(2) 1. 0 d
O4 O2- 2 i 0.4043(3) 0.6291(2) 0.1531(2) 1. 0 d
O5 O2- 2 i 0.0538(3) 0.6939(3) 0.0694(2) 1. 0 d
O6 O2- 2 i 0.2464(4) 0.9238(3) 0.1807(3) 1. 0 d
O7 O2- 2 i 0.3653(3) 0.5671(2) 0.3689(2) 1. 0 d
O8 O2- 2 i 0.3529(3) 0.3405(3) 0.1017(3) 1. 0 d
O9 O2- 2 i 0.6741(3) 0.4278(3) 0.2089(3) 1. 0 d
O10 O2- 2 i 0.6502(5) 0.9318(4) 0.2887(4) 1. 0 d
O11 O2- 2 i 0.7625(4) 0.0293(3) 0.0773(3) 1. 0 d
O12 O2- 2 i 0.3113(4) 0.2802(4) 0.4356(3) 1. 0 d
H1 H1+ 2 i 0.54(1) -0.012(8) 0.321(8) 1. 0 d
H2 H1+ 2 i 0.73(1) 0.002(9) 0.326(8) 1. 0 d
H3 H1+ 2 i 0.72(1) 0.001(7) 0.136(7) 1. 0 d
H4 H1+ 2 i 0.347(9) 0.916(7) 0.959(7) 1. 0 d
H5 H1+ 2 i 0.25(1) 0.303(8) 0.514(7) 1. 0 d
H6 H1+ 2 i 0.38(1) 0.332(3) 0.455(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007154.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007154
loop_
_publ_author_name
'Jouini, A'
'Dabbabi, M'
'Durif, A'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de nickelammonium
heptahydrate: Ni (N H~4~)~2~ P~4~ O~12~ (H~2~ O)~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 6
_journal_page_last 12
_journal_paper_doi 10.1016/0022-4596(85)90157-4
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Ni (N H4)2 P4 O12 (H2 O)7'
_chemical_formula_sum 'H22 N2 Ni O19 P4'
_chemical_name_systematic
;
Nickel bis(ammonium) tetraphosphate heptahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 98.05(4)
_cell_angle_beta 97.25(4)
_cell_angle_gamma 103.01(4)
_cell_formula_units_Z 2
_cell_length_a 13.841(3)
_cell_length_b 9.621(5)
_cell_length_c 7.482(2)
_cell_volume 948.3
_exptl_crystal_density_meas 1.88
_refine_ls_R_factor_all 0.056
_cod_database_code 1007154
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 1 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 1 h 0.5 0.5 0.5 1. 0 d
P1 P5+ 2 i 0.0299(2) 0.2889(2) 0.8216(4) 1. 0 d
P2 P5+ 2 i 0.1457(2) 0.0823(3) 0.6985(4) 1. 0 d
P3 P5+ 2 i 0.2161(2) 0.5136(3) -0.0248(5) 1. 0 d
P4 P5+ 2 i 0.3213(2) 0.2803(4) 0.9415(5) 1. 0 d
N1 N3- 2 i 0.1981(6) 0.468(1) 0.476(2) 1. 4 d
N2 N3- 2 i 0.0170(8) 0.675(1) 0.673(3) 1. 4 d
O1 O2- 2 i 0.9713(3) 0.1814(7) 0.915(1) 1. 0 d
O2 O2- 2 i 0.0222(4) 0.6284(7) 0.287(1) 1. 0 d
O3 O2- 2 i 0.0932(6) 0.2128(8) 0.690(1) 1. 0 d
O4 O2- 2 i 0.1086(4) -0.0032(7) 0.839(1) 1. 0 d
O5 O2- 2 i 0.1380(4) 0.0065(8) 0.508(1) 1. 0 d
O6 O2- 2 i 0.2623(5) 0.1649(8) 0.763(1) 1. 0 d
O7 O2- 2 i 0.2834(5) 0.2369(10) 0.108(1) 1. 0 d
O8 O2- 2 i 0.4295(4) 0.3027(8) 0.935(1) 1. 0 d
O9 O2- 2 i 0.2899(4) 0.4241(8) 0.897(1) 1. 0 d
O10 O2- 2 i 0.1969(5) 0.6034(9) 0.837(1) 1. 0 d
O11 O2- 2 i 0.2564(4) 0.5846(1) 0.164(1) 1. 0 d
O12 O2- 2 i 0.1172(5) 0.3931(9) 0.979(1) 1. 0 d
O13 O2- 2 i 0.3595(6) 0.3594(12) 0.461(1) 1. 2 d
O14 O2- 2 i 0.4531(4) 0.6232(9) 0.315(1) 1. 2 d
O15 O2- 2 i 0.4600(4) 0.6276(9) 0.707(1) 1. 2 d
O16 O2- 2 i 0.1058(4) 0.1267(7) 0.213(1) 1. 2 d
O17 O2- 2 i 0.248(2) 0.875(4) 0.250(11) 1. 2 d
O18 O2- 2 i 0.416(1) 0.055(2) 0.459(8) 1. 2 d
O19 O2- 2 i 0.341(2) 0.826(4) 0.703(10) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007155.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007155
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 13
_journal_page_last 19
_journal_paper_doi 10.1016/0022-4596(85)90158-6
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cs Na3 P4 O12 (H2 O)4'
_chemical_formula_sum 'Cs H8 Na3 O16 P4'
_chemical_name_systematic
;
Caesium trisodium tetrametaphosphate tetrahydrate
;
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I 2 -2'
_symmetry_space_group_name_H-M 'I m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.50(2)
_cell_length_b 7.804(3)
_cell_length_c 7.006(3)
_cell_volume 792.8
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H8 Cs Na3 O16 P4'
_cod_database_code 1007155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 8 e 0.10103(6) 0.1930(1) 0.4924(2) 1. 0 d
Na1 Na1+ 2 b 0. 0.5 0.1864(6) 1. 0 d
Na2 Na1+ 4 c 0.2784(2) 0. 0.7302(4) 1. 0 d
O1 O2- 8 e 0.1673(2) 0.2161(5) 0.6537(5) 1. 0 d
O2 O2- 8 e 0.3951(2) 0.1975(4) 0.8211(5) 1. 0 d
O3 O2- 4 d 0.5 0.2996(6) 0.0899(6) 1. 0 d
O4 O2- 4 c 0.6044(3) 0.5 0.9141(7) 1. 0 d
O5 O2- 4 c 0.2110(4) 0. 0.0389(8) 1. 0 d
O6 O2- 4 c 0.1290(5) 0.5 0.9293(8) 1. 0 d
H1 H1+ 8 e 0.230(6) 0.09(1) 0.09(1) 1. 0 d
H2 H1+ 8 e 0.354(6) 0.09(1) 0.37(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007156.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007156
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 13
_journal_page_last 19
_journal_paper_doi 10.1016/0022-4596(85)90158-6
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cs Na3 P4 O12 (H2 O)3'
_chemical_formula_sum 'Cs H6 Na3 O15 P4'
_chemical_name_systematic
;
Caesium trisodium tetrametaphosphate trihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.24(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.39(1)
_cell_length_b 10.92(1)
_cell_length_c 11.81(1)
_cell_volume 1462.8
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'H6 Cs Na3 O15 P4'
_cod_database_code 1007156
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 e 0.24599(1) 0.22621(2) 0.77168(2) 1. 0 d
P1 P5+ 4 e 0.19096(4) 0.98876(5) 0.03137(5) 1. 0 d
P2 P5+ 4 e 0.01130(4) 0.18602(5) -0.00139(5) 1. 0 d
P3 P5+ 4 e 0.32137(4) 0.50783(5) 0.00100(5) 1. 0 d
P4 P5+ 4 e 0.49428(5) 0.19685(5) 0.53014(5) 1. 0 d
Na1 Na1+ 2 b 0.5 0. 0. 1. 0 d
Na2 Na1+ 2 c 0. 0.5 0. 1. 0 d
Na3 Na1+ 4 e 0.88677(8) 0.37445(9) 0.21109(8) 1. 0 d
Na4 Na1+ 4 e 0.39201(8) 0.65797(9) 0.71500(8) 1. 0 d
O1 O2- 4 e 0.2812(1) 0.0021(2) 0.9496(1) 1. 0 d
O2 O2- 4 e 0.2241(1) 0.5598(2) 0.6463(1) 1. 0 d
O3 O2- 4 e -0.0018(1) 0.7030(1) 0.9305(1) 1. 0 d
O4 O2- 4 e 0.0087(1) 0.1976(2) 0.8736(1) 1. 0 d
O5 O2- 4 e 0.0850(1) 0.5887(1) 0.4666(1) 1. 0 d
O6 O2- 4 e 0.8695(1) 0.6197(2) 0.4525(2) 1. 0 d
O7 O2- 4 e 0.2050(1) 0.0014(2) 0.4358(2) 1. 0 d
O8 O2- 4 e 0.6701(2) 0.4745(2) 0.8750(1) 1. 0 d
O9 O2- 4 e 0.5401(1) 0.7351(2) 0.8567(1) 1. 0 d
O10 O2- 4 e 0.5177(2) 0.2906(1) 0.4451(1) 1. 0 d
O11 O2- 4 e 0.6066(2) 0.3890(2) 0.0596(2) 1. 0 d
O12 O2- 4 e 0.3964(2) 0.3908(2) 0.9690(1) 1. 0 d
O13 O2- 4 e 0.4900(2) 0.0256(2) 0.2046(2) 1. 0 d
O14 O2- 4 e 0.9786(2) 0.0551(2) 0.2971(2) 1. 0 d
O15 O2- 4 e 0.2528(2) 0.6928(2) 0.2805(2) 1. 0 d
H1 H1+ 4 e 0.478(3) 0.401(3) 0.689(3) 1. 0 d
H2 H1+ 4 e 0.457(3) 0.530(3) 0.243(3) 1. 0 d
H3 H1+ 4 e 0.063(3) 0.563(4) 0.256(3) 1. 0 d
H4 H1+ 4 e 0.010(3) 0.629(4) 0.187(3) 1. 0 d
H5 H1+ 4 e 0.251(3) 0.640(3) 0.231(3) 1. 0 d
H6 H1+ 4 e 0.261(3) 0.647(4) 0.334(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007157.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007157
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the Crystal Chemistry of Tetrametaphosphates(II)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 13
_journal_page_last 19
_journal_paper_doi 10.1016/0022-4596(85)90158-6
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cs Na3 P4 O12 (H2 O)4'
_chemical_formula_sum 'Cs H8 Na3 O16 P4'
_chemical_name_systematic
;
Caesium trisodium tetrametaphosphate tetrahydrate
;
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I 2 -2'
_symmetry_space_group_name_H-M 'I m m 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.50(2)
_cell_length_b 7.804(3)
_cell_length_c 7.006(3)
_cell_volume 792.8
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H8 Cs Na3 O16 P4'
_cod_database_code 1007157
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 8 e 0.10103(6) 0.1930(1) 0.4924(2) 1. 0 d
Na1 Na1+ 2 b 0. 0.5 0.1864(6) 1. 0 d
Na2 Na1+ 4 c 0.2784(2) 0. 0.7302(4) 1. 0 d
O1 O2- 8 e 0.1673(2) 0.2161(5) 0.6537(5) 1. 0 d
O2 O2- 8 e 0.3951(2) 0.1975(4) 0.8211(5) 1. 0 d
O3 O2- 4 ? 0.5 0.2996(6) 0.0899(6) 1. 0 d
O4 O2- 4 ? 0.6044(3) 0.5 0.9141(7) 1. 0 d
O5 O2- 4 c 0.2110(4) 0. 0.0389(8) 1. 2 d
O6 O2- 4 ? 0.1290(5) 0.5 0.9293(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1007158.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007158
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the Crystal Chemistry of Tetrametaphosphates(II)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 13
_journal_page_last 19
_journal_paper_doi 10.1016/0022-4596(85)90158-6
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Cs Na3 P4 O12 (H2 O)3'
_chemical_formula_sum 'Cs H6 Na3 O15 P4'
_chemical_name_systematic
;
Caesium trisodium tetrametaphosphate trihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.24(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.39(1)
_cell_length_b 10.92(1)
_cell_length_c 11.81(1)
_cell_volume 1462.8
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'H6 Cs Na3 O15 P4'
_cod_database_code 1007158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 e 0.24599(1) 0.22621(2) 0.77168(2) 1. 0 d
P1 P5+ 4 e 0.19096(4) 0.98876(5) 0.03137(5) 1. 0 d
P2 P5+ 4 e 0.01130(4) 0.18602(5) -0.00139(5) 1. 0 d
P3 P5+ 4 e 0.32137(4) 0.50783(5) 0.00100(5) 1. 0 d
P4 P5+ 4 e 0.49428(5) 0.19685(5) 0.53014(5) 1. 0 d
Na1 Na1+ 2 b 0.5 0. 0. 1. 0 d
Na2 Na1+ 2 c 0. 0.5 0. 1. 0 d
Na3 Na1+ 4 e 0.88677(8) 0.37445(9) 0.21109(8) 1. 0 d
Na4 Na1+ 4 e 0.39201(8) 0.65797(9) 0.71500(8) 1. 0 d
O1 O2- 4 e 0.2812(1) 0.0021(2) 0.9496(1) 1. 0 d
O2 O2- 4 e 0.2241(1) 0.5598(2) 0.6463(1) 1. 0 d
O3 O2- 4 e -0.0018(1) 0.7030(1) 0.9305(1) 1. 0 d
O4 O2- 4 e 0.0087(1) 0.1976(2) 0.8736(1) 1. 0 d
O5 O2- 4 e 0.0850(1) 0.5887(1) 0.4666(1) 1. 0 d
O6 O2- 4 e 0.8695(1) 0.6197(2) 0.4525(2) 1. 0 d
O7 O2- 4 e 0.2050(1) 0.0014(2) 0.4358(2) 1. 0 d
O8 O2- 4 e 0.6701(2) 0.4745(2) 0.8750(1) 1. 0 d
O9 O2- 4 e 0.5401(1) 0.7351(2) 0.8567(1) 1. 0 d
O10 O2- 4 e 0.5177(2) 0.2906(1) 0.4451(1) 1. 0 d
O11 O2- 4 e 0.6066(2) 0.3890(2) 0.0596(2) 1. 0 d
O12 O2- 4 e 0.3964(2) 0.3908(2) 0.9690(1) 1. 0 d
O13 O2- 4 e 0.4900(2) 0.0256(2) 0.2046(2) 1. 0 d
O14 O2- 4 e 0.9786(2) 0.0551(2) 0.2971(2) 1. 0 d
O15 O2- 4 e 0.2528(2) 0.6928(2) 0.2805(2) 1. 0 d
H1 H1+ 4 e 0.478(3) 0.401(3) 0.689(3) 1. 0 d
H2 H1+ 4 e 0.457(3) 0.530(3) 0.243(3) 1. 0 d
H3 H1+ 4 e 0.063(3) 0.563(4) 0.256(3) 1. 0 d
H4 H1+ 4 e 0.010(3) 0.629(4) 0.187(3) 1. 0 d
H5 H1+ 4 e 0.251(3) 0.640(3) 0.231(3) 1. 0 d
H6 H1+ 4 e 0.261(3) 0.647(4) 0.334(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1007156
|
1007159.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007159
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of tetralithium tetrametaphosphate pentahydrate.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 129
_journal_page_last 131
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Li4 (P4 O12) (H2 O)5'
_chemical_formula_sum 'H10 Li4 O17 P4'
_chemical_name_systematic
;
Tetralithium cyclo-tetraphosphate pentahydrate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 127.32(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.073(8)
_cell_length_b 17.029(8)
_cell_length_c 13.554(6)
_cell_volume 3133.8
_exptl_crystal_density_meas 1.84
_refine_ls_R_factor_all 0.034
_cod_database_code 1007159
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 8 f 0.1898(3) 0.3784(3) 0.1031(3) 1. 0 d
Li2 Li1+ 8 f 0.3113(3) 0.1227(3) 0.3127(4) 1. 0 d
Li3 Li1+ 8 f -0.0010(3) 0.3306(4) 0.4736(5) 1. 0 d
Li4 Li1+ 8 f 0.2316(3) 0.0638(3) 0.0405(4) 1. 0 d
P1 P5+ 8 f 0.10931(4) 0.21852(4) 0.72686(5) 1. 0 d
P2 P5+ 8 f 0.10514(4) 0.22532(4) 0.94042(5) 1. 0 d
P3 P5+ 8 f 0.10694(4) 0.47358(4) 0.22564(5) 1. 0 d
P4 P5+ 8 f 0.10625(4) 0.47192(4) 0.44027(5) 1. 0 d
O1 O2- 8 f 0.3302(7) 0.3359(6) 0.506(2) 1. 2 d
O2 O2- 8 f 0.1202(2) 0.0111(2) 0.4616(4) 1. 2 d
O3 O2- 8 f 0.0058(2) 0.2491(2) 0.1389(3) 1. 2 d
O4 O2- 8 f 0.1691(2) 0.1354(2) 0.2255(3) 1. 2 d
O5 O2- 8 f 0.0823(3) -0.0047(3) 0.190(1) 1. 2 d
O6 O2- 8 f 0.8239(1) 0.1498(1) 0.7280(2) 1. 0 d
O7 O2- 8 f 0.1187(1) 0.2823(1) 0.6603(2) 1. 0 d
O8 O2- 8 f 0.1129(1) 0.2586(1) 0.8361(2) 1. 0 d
O9 O2- 8 f 0.0003(1) 0.1824(1) 0.6394(2) 1. 0 d
O10 O2- 8 f 0.1020(1) 0.2945(1) 0.0042(2) 1. 0 d
O11 O2- 8 f 0.1790(1) 0.1637(1) 0.0161(2) 1. 0 d
O12 O2- 8 f 0.1129(1) 0.4083(1) 0.1581(1) 1. 0 d
O13 O2- 8 f 0.1801(1) 0.5383(1) 0.2786(2) 1. 0 d
O14 O2- 8 f 0.9999(1) 0.5135(1) 0.1396(2) 1. 0 d
O15 O2- 8 f 0.1819(1) 0.5347(1) 0.5036(1) 1. 0 d
O16 O2- 8 f 0.3915(1) 0.0938(1) 0.4858(2) 1. 0 d
O17 O2- 8 f 0.8913(1) 0.4330(1) 0.1662(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007160.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007160
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title 'Structure of lead tetrapolyphosphate.'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 631
_journal_page_last 632
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Pb3 P4 O13'
_chemical_formula_sum 'O13 P4 Pb3'
_chemical_name_systematic 'Trilead tetraphosphate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 104.35(1)
_cell_angle_beta 101.81(1)
_cell_angle_gamma 94.27(1)
_cell_formula_units_Z 2
_cell_length_a 7.830(5)
_cell_length_b 7.347(5)
_cell_length_c 10.215(8)
_cell_volume 552.4
_exptl_crystal_density_meas 5.73
_refine_ls_R_factor_all 0.048
_cod_database_code 1007160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 i 0.48156(9) 0.2464(1) 0.23124(7) 1. 0 d
Pb2 Pb2+ 2 i 0.27124(9) 0.3042(1) 0.85226(7) 1. 0 d
Pb3 Pb2+ 2 i 0.27198(9) 0.7926(1) 0.38156(7) 1. 0 d
P1 P5+ 2 i 0.3036(6) 0.3312(6) 0.5099(5) 1. 0 d
P2 P5+ 2 i 0.0343(6) 0.8614(7) 0.6613(5) 1. 0 d
P3 P5+ 2 i 0.0410(6) 0.3614(7) 0.1388(5) 1. 0 d
P4 P5+ 2 i 0.3039(6) 0.8146(7) 0.0295(5) 1. 0 d
O1 O2- 2 i 0.647(2) 0.576(2) 0.335(1) 1. 0 d
O2 O2- 2 i 0.613(2) 0.848(2) 0.530(1) 1. 0 d
O3 O2- 2 i 0.322(2) 0.466(2) 0.421(1) 1. 0 d
O4 O2- 2 i 0.904(2) 0.741(3) 0.524(1) 1. 0 d
O5 O2- 2 i -0.007(2) 0.936(2) 0.313(2) 1. 0 d
O6 O2- 2 i 0.785(2) 0.184(3) 0.344(3) 1. 0 d
O7 O2- 2 i 0.038(2) 0.200(2) 0.219(1) 1. 0 d
O8 O2- 2 i 0.984(2) 0.539(2) 0.215(2) 1. 0 d
O9 O2- 2 i 0.216(2) 0.380(2) 0.107(1) 1. 0 d
O10 O2- 2 i 0.901(2) 0.276(2) -0.003(1) 1. 0 d
O11 O2- 2 i 0.308(2) -0.006(2) -0.018(2) 1. 0 d
O12 O2- 2 i 0.378(2) 0.854(3) 0.185(1) 1. 0 d
O13 O2- 2 i 0.613(2) 0.348(2) 0.051(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
P5+ 5.000
O2- -2.000
|
1007161.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007161
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
Chemical preparation and crystal structure refinement of K Ba P O~4~
monophosphate
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 574
_journal_page_last 576
_journal_paper_doi 10.1016/0022-4596(87)90270-2
_journal_volume 71
_journal_year 1987
_chemical_formula_structural 'K Ba P O4'
_chemical_formula_sum 'Ba K O4 P'
_chemical_name_systematic 'Potassium barium phosphate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.709(4)
_cell_length_b 5.663(4)
_cell_length_c 9.972(5)
_cell_volume 435.3
_refine_ls_R_factor_all 0.016
_cod_database_code 1007161
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c -0.00928(2) 0.25 0.19501(2) 1. 0 d
P1 P5+ 4 c 0.2361(1) 0.25 0.91761(9) 1. 0 d
K1 K1+ 4 c 0.1619(1) 0.25 0.58597(9) 1. 0 d
O1 O2- 8 d 0.1976(2) -0.0268(3) 0.3460(2) 1. 0 d
O2 O2- 4 c 0.0358(3) 0.25 0.9164(3) 1. 0 d
O3 O2- 4 c 0.3015(3) 0.25 0.0643(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
K1+ 1.000
O2- -2.000
|
1007162.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007162
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of barium cyclotriphosphate tetrahydrate, Ba~3~ (P
O~9~)~3~ (H~2~ O)~4~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 219
_journal_page_last 224
_journal_volume 174
_journal_year 1986
_chemical_formula_structural 'Ba3 (P3 O9)2 (H2 O)4'
_chemical_formula_sum 'Ba3 H8 O22 P6'
_chemical_name_systematic 'Barium cyclo-triphosphate tetrahydrate'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 95.38(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.09(1)
_cell_length_b 8.368(5)
_cell_length_c 7.717(3)
_cell_volume 1034.4
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H8 Ba3 O22 P6'
_cod_database_code 1007162
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 i 0.19029(3) 0. 0.95150(7) 0.75 0 d
Ba2 Ba2+ 4 i 0.04701(6) 0. 0.4317(1) 0.75 0 d
P1 P5+ 8 j 0.13574(9) 0.3311(2) 0.7000(2) 1. 0 d
P2 P5+ 4 i 0.3080(1) 0. 0.5976(3) 1. 0 d
O1 O2- 8 j 0.1545(3) 0.3507(5) 0.4997(5) 1. 0 d
O2 O2- 8 j 0.2143(3) 0.3147(6) 0.8157(6) 1. 0 d
O3 O2- 8 j 0.0735(3) 0.2025(6) 0.7069(6) 1. 0 d
O4 O2- 4 i 0.0926(4) 0.5 0.7327(8) 1. 0 d
O5 O2- 4 i 0.3465(5) 0. 0.7812(9) 1. 0 d
O6 O2- 4 i 0.2158(5) 0. 0.575(1) 1. 0 d
O7 O2- 8 j 0.0788(4) 0.2067(9) 0.1154(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007163.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007163.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007163
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of tantalum cadmium diphosphate, Ta~2~ Cd (P~2~ O~7~)~3~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1861
_journal_page_last 1863
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Ta2 Cd (P2 O7)3'
_chemical_formula_sum 'Cd O21 P6 Ta2'
_chemical_name_systematic 'Cadmium ditantalum tris(diphosphate)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.094(10)
_cell_length_b 8.365(8)
_cell_length_c 15.796(12)
_cell_volume 1730.2
_refine_ls_R_factor_all 0.032
_cod_database_code 1007163
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 8 d 0.8656(2) 0.1621(3) 0.9148(2) 1. 0 d
Cd1 Cd2+ 4 c 0.8511(5) 0.1750(9) 0.25 1. 0 d
P1 P5+ 8 d 0.0283(1) 0.2051(2) 0.4172(1) 1. 0 d
P2 P5+ 8 d 0.1962(1) 0.4412(2) 0.4291(1) 1. 0 d
P3 P5+ 4 c 0.9689(2) 0.7870(3) 0.25 1. 0 d
P4 P5+ 4 c 0.2879(2) 0.9201(3) 0.25 1. 0 d
O1 O2- 8 d 0.5351(5) 0.7596(9) 0.6518(5) 1. 0 d
O2 O2- 8 d 0.4703(5) 0.3367(9) 0.0010(4) 1. 0 d
O3 O2- 8 d 0.0994(4) 0.0647(6) 0.1024(3) 1. 0 d
O4 O2- 8 d 0.4029(4) 0.8427(9) 0.5467(5) 1. 0 d
O5 O2- 8 d 0.2354(6) 0.3994(11) 0.3471(5) 1. 0 d
O6 O2- 8 d 0.8368(5) 0.3849(6) 0.9390(4) 1. 0 d
O7 O2- 8 d 0.7654(5) 0.0930(11) -0.0044(5) 1. 0 d
O8 O2- 8 d 0.0376(5) 0.7721(9) 0.1726(4) 1. 0 d
O9 O2- 4 c 0.4025(7) 0.5752(11) 0.25 1. 0 d
O10 O2- 4 c 0.5940(5) 0.1268(8) 0.75 1. 0 d
O11 O2- 4 c 0.7241(6) 0.9071(9) 0.75 1. 0 d
O12 O2- 8 d 0.2413(4) 0.8406(8) 0.1713(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
Cd2+ 2.000
P5+ 5.000
O2- -2.000
|
1007164.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007164
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of tetrapotassium copper cyclo-triphosphate tetrahydrate.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 819
_journal_page_last 821
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Cu K4 (P3 O9)2 (H2 O)4'
_chemical_formula_sum 'Cu H8 K4 O22 P6'
_chemical_name_systematic
;
Tetrapotassium copper bis(cyclo-triphosphate) tetrahydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 96.51(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.510(5)
_cell_length_b 14.303(8)
_cell_length_c 8.487(5)
_cell_volume 1026.4
_exptl_crystal_density_meas 2.48
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H8 Cu K4 O22 P6'
_cod_database_code 1007164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 d 0. 0. 0.5 1. 0 d
K1 K1+ 4 e 0.67548(8) 0.40312(5) 0.94663(9) 1. 0 d
K2 K1+ 4 e 0.50340(9) 0.21887(6) 0.33325(9) 1. 0 d
P1 P5+ 4 e 0.75728(9) 0.16541(5) 0.00048(9) 1. 0 d
P2 P5+ 4 e 0.80958(8) 0.17353(5) 0.67164(8) 1. 0 d
P3 P5+ 4 e 0.56549(8) 0.05025(5) 0.76721(9) 1. 0 d
O1 O2- 4 e 0.7063(3) 0.2359(2) 0.1106(3) 1. 0 d
O2 O2- 4 e 0.8880(3) 0.1012(2) 0.0587(3) 1. 0 d
O3 O2- 4 e 0.7962(2) 0.2197(1) 0.8435(2) 1. 0 d
O4 O2- 4 e 0.9439(3) 0.1072(2) 0.6879(3) 1. 0 d
O5 O2- 4 e 0.7986(3) 0.2485(2) 0.5520(3) 1. 0 d
O6 O2- 4 e 0.3924(3) 0.0555(2) 0.7295(3) 1. 0 d
O7 O2- 4 e 0.6438(4) 0.9576(2) 0.7734(3) 1. 0 d
O8 O2- 4 e 0.6442(2) 0.1171(2) 0.6459(2) 1. 0 d
O9 O2- 4 e 0.6068(3) 0.1040(2) 0.9326(3) 1. 0 d
O10 O2- 4 e 0.6489(3) 0.4053(2) 0.4243(3) 1. 0 d
O11 O2- 4 e 0.8339(3) 0.0575(2) 0.3557(3) 1. 0 d
H1 H1+ 4 e 0.702(5) 0.426(3) 0.361(5) 1. 0 d
H2 H1+ 4 e 0.691(5) 0.371(3) 0.486(5) 1. 0 d
H3 H1+ 4 e 0.856(5) 0.074(3) 0.279(5) 1. 0 d
H4 H1+ 4 e 0.733(5) 0.022(3) 0.332(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007165.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-16 02:03:56 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007165.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007165
loop_
_publ_author_name
'Masse, R.'
'Tordjman, I.'
'Durif, A.'
_publ_section_title
;
Etude structurale d'un sous-oxyde d'argent bismuth Bi~4~Ag~18~O~12~
;
_journal_coden_ASTM CRAMED
_journal_issue 9
_journal_name_full
;
Comptes Rendus des Seances de l'Academie des Sciences, Serie 2:
Mecanique-Physique, Chimie, Sciences de l'Univers, Sciences de la Terre
;
_journal_page_first 631
_journal_page_last 633
_journal_volume 302
_journal_year 1986
_chemical_formula_structural 'Bi4 Ag18 O12'
_chemical_formula_sum 'Ag18 Bi4 O12'
_chemical_name_systematic 'Bismuth silver oxide (4/18/12)'
_space_group_crystal_system orthorhombic
_space_group_IT_number 63
_space_group_name_Hall '-C 2c 2'
_space_group_name_H-M_alt 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.630(4)
_cell_length_b 14.229(5)
_cell_length_c 23.91(3)
_cell_volume 3616.5
_refine_ls_R_factor_all 0.057
_cod_database_code 1007165
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 x,y,1/2-z
4 x,-y,1/2+z
5 -x,-y,-z
6 -x,y,z
7 -x,-y,1/2+z
8 -x,y,1/2-z
9 1/2+x,1/2+y,z
10 1/2+x,1/2-y,-z
11 1/2+x,1/2+y,1/2-z
12 1/2+x,1/2-y,1/2+z
13 1/2-x,1/2-y,-z
14 1/2-x,1/2+y,z
15 1/2-x,1/2-y,1/2+z
16 1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi2+ 16 h 0.18925(8) 0.87282(6) 0.12334(3) 1. 0 d
Ag1 Ag1+ 16 h 0.2602(2) 0.6209(2) 0.15190(9) 1. 0 d
Ag2 Ag1+ 8 g 0.1934(4) 0.4721(2) 0.25 1. 0 d
Ag3 Ag1+ 8 f 0. 0.4794(2) 0.15291(14) 1. 0 d
Ag4 Ag1+ 8 g 0.2079(4) 0.2692(2) 0.25 1. 0 d
Ag5 Ag1+ 8 f 0. 0.2708(2) 0.15862(15) 1. 0 d
Ag6 Ag1+ 8 f 0. 0.3635(3) 0.05124(12) 1. 0 d
Ag7 Ag1+ 8 e 0.2797(4) 0. 0. 1. 0 d
Ag8 Ag1+ 8 d 0.25 0.25 0. 1. 0 d
O1 O2- 16 h 0.198(2) 0.272(1) 0.1623(9) 1. 0 d
O2 O2- 16 h 0.199(2) 0.373(1) 0.0511(7) 1. 0 d
O3 O2- 16 h 0.199(2) 0.477(1) 0.1603(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi2+ 1.500
Ag1+ 1.000
O2- -2.000
|
1007166.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007166
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of tetracaesium tetrametaphosphate tetrahydrate.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 131
_journal_page_last 133
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Cs4 (P4 O12) (H2 O)4'
_chemical_formula_sum 'Cs4 H8 O16 P4'
_chemical_name_systematic
;
Tetracaesium cyclo-tetraphosphate tetrahydrate
;
_space_group_IT_number 76
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 76
_symmetry_space_group_name_Hall 'P 4w'
_symmetry_space_group_name_H-M 'P 41'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.466(5)
_cell_length_b 9.466(5)
_cell_length_c 21.933(3)
_cell_volume 1965.3
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'H8 Cs4 O16 P4'
_cod_database_code 1007166
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,1/4+z
y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 a 0.4821(1) 0.1962(1) 0. 1. 0 d
Cs2 Cs1+ 4 a 0.4515(1) 0.3128(1) 0.50468(7) 1. 0 d
Cs3 Cs1+ 4 a 0.0867(1) 0.2556(1) 0.08807(7) 1. 0 d
Cs4 Cs1+ 4 a 0.2354(1) 0.0202(1) 0.33618(7) 1. 0 d
P1 P5+ 4 a 0.1983(5) 0.6275(5) 0.4270(2) 1. 0 d
P2 P5+ 4 a 0.3510(5) 0.9431(5) 0.1640(2) 1. 0 d
P3 P5+ 4 a 0.4922(5) 0.2178(5) 0.1793(2) 1. 0 d
P4 P5+ 4 a 0.9207(5) 0.7679(5) 0.4100(2) 1. 0 d
O1 O2- 4 a 0.730(1) 0.412(1) 0.9845(7) 1. 0 d
O2 O2- 4 a 0.277(1) 0.709(1) 0.3806(7) 1. 0 d
O3 O2- 4 a 0.493(1) 0.865(1) 0.1414(6) 1. 0 d
O4 O2- 4 a 0.710(1) 0.943(1) 0.1971(6) 1. 0 d
O5 O2- 4 a 0.274(1) 0.858(1) 0.2107(7) 1. 0 d
O6 O2- 4 a 0.280(2) -0.010(1) 0.1076(7) 1. 0 d
O7 O2- 4 a 0.926(1) 0.413(1) 0.4514(6) 1. 0 d
O8 O2- 4 a 0.404(1) 0.298(1) 0.1359(7) 1. 0 d
O9 O2- 4 a 0.541(2) 0.287(1) 0.2356(7) 1. 0 d
O10 O2- 4 a 0.839(1) 0.035(1) 0.1025(6) 1. 0 d
O11 O2- 4 a 0.846(1) 0.165(1) 0.2065(7) 1. 0 d
O12 O2- 4 a 0.624(1) 0.156(1) 0.1395(6) 1. 0 d
O13 O2- 4 a 0.525(2) 0.834(2) 0.3509(7) 1. 2 d
O14 O2- 4 a 0.446(2) 0.285(2) 0.3524(7) 1. 2 d
O15 O2- 4 a 0.721(2) 0.103(2) 0.4921(8) 1. 2 d
O16 O2- 4 a 0.734(2) 0.982(2) 0.9883(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007167.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007167.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007167
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of a new adduct between telluric acid and a condensed
phosphate: K~4~ P~4~ O~12~ * Te (O H)~6~ * ~2~ H~2~ O.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1245
_journal_page_last 1247
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'K4 (P4 O12) (Te (O H)6) (H2 O)2'
_chemical_formula_sum 'H10 K4 O20 P4 Te'
_chemical_name_systematic
;
Tetrapotassium cyclo-tetraphosphate telluric acid dihydrate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 99.45(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.731(5)
_cell_length_b 11.43(1)
_cell_length_c 17.16(1)
_cell_volume 1882.7
_refine_ls_R_factor_all 0.024
_cod_database_code 1007167
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 8 f -0.01124(8) 0.35775(7) 0.13535(5) 1. 0 d
P2 P5+ 8 f 0.20354(8) 0.43673(7) 0.26261(5) 1. 0 d
K1 K1+ 4 e 0.5 0.4216(1) 0.75 1. 0 d
K2 K1+ 8 f 0.32913(8) 0.12355(7) 0.43095(5) 1. 0 d
K3 K1+ 4 e 0.5 0.2087(1) 0.25 1. 0 d
O1 O2- 8 f 0.5959(3) 0.3939(2) 0.5760(2) 1. 0 d
O2 O2- 8 f 0.3704(3) 0.3793(2) 0.4605(2) 1. 0 d
O3 O2- 8 f 0.6202(3) 0.4588(2) 0.4261(2) 1. 0 d
O4 O2- 8 f 0.6217(2) 0.1583(2) 0.7042(1) 1. 0 d
O5 O2- 8 f 0.3979(2) 0.0473(2) 0.6726(1) 1. 0 d
O6 O2- 8 f 0.5320(3) 0.0923(2) 0.5642(1) 1. 0 d
O7 O2- 8 f 0.4169(2) 0.2578(2) 0.6299(2) 1. 0 d
O8 O2- 8 f 0.3356(2) 0.3810(2) 0.2997(2) 1. 0 d
O9 O2- 8 f 0.2929(3) 0.0520(2) 0.2769(1) 1. 0 d
O10 O2- 8 f 0.6289(3) 0.2058(3) 0.4250(2) 1. 0 d
H1 H1+ 8 f 0.522(7) 0.331(6) 0.601(4) 1. 0 d
H2 H1+ 8 f 0.348(5) 0.380(4) 0.410(3) 1. 0 d
H3 H1+ 8 f 0.651(5) 0.400(4) 0.438(3) 1. 0 d
H4 H1+ 8 f 0.731(6) 0.171(6) 0.433(4) 1. 0 d
H5 H1+ 8 f 0.618(6) 0.195(6) 0.473(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1007168.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007168.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007168
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of a new adduct between telluric acid and alkali
cyclo-triphosphates: Te (O H)~6~ * Na~3~ P~3~ O~9~ * K~3~ P~3~
O~9~.
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1653
_journal_page_last 1655
_journal_volume 43
_journal_year 1987
_chemical_formula_structural 'Te (O H)6 (Na3 P3 O9) (K3 P3 O9)'
_chemical_formula_sum 'H6 K3 Na3 O24 P6 Te'
_chemical_name_systematic
;
Trisodium tripotassium cyclo-triphosphate telluric acid
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 119.76(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.42(1)
_cell_length_b 10.644(5)
_cell_length_c 12.348(8)
_cell_volume 2101.7
_refine_ls_R_factor_all 0.017
_cod_database_code 1007168
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 4 c 0.25 0.25 0. 1. 0 d
K1 K1+ 4 e 0.5 0.14423(8) 0.25 1. 0 d
K2 K1+ 8 f 0.19707(3) 0.05296(6) 0.24996(5) 1. 0 d
P1 P5+ 8 f 0.33257(3) 0.33279(6) 0.47715(5) 1. 0 d
P2 P5+ 8 f 0.48865(3) 0.32332(6) 0.47711(5) 1. 0 d
P3 P5+ 8 f 0.09408(3) 0.40606(6) 0.52284(5) 1. 0 d
Na1 Na1+ 8 f 0.09947(6) 0.3495(1) 0.24998(9) 1. 0 d
Na2 Na1+ 4 e 0.5 0.5510(2) 0.25 1. 0 d
O1 O2- 8 f 0.33408(10) 0.3676(2) 0.1046(2) 1. 0 d
O2 O2- 8 f 0.20158(10) 0.2649(2) 0.1048(1) 1. 0 d
O3 O2- 8 f 0.31902(11) 0.1174(2) 0.1049(2) 1. 0 d
O4 O2- 8 f 0.39884(9) 0.3845(2) 0.4375(1) 1. 0 d
O5 O2- 8 f 0.25159(10) 0.3925(2) 0.3908(2) 1. 0 d
O6 O2- 8 f 0.13088(10) 0.1578(2) 0.3858(1) 1. 0 d
O7 O2- 8 f 0.32711(9) 0.1871(2) 0.4374(1) 1. 0 d
O8 O2- 8 f 0.0435(1) 0.1678(2) 0.1142(1) 1. 0 d
O9 O2- 8 f 0.51584(9) 0.3718(2) 0.3906(1) 1. 0 d
O10 O2- 8 f 0.46155(9) 0.1783(2) 0.4374(1) 1. 0 d
O11 O2- 8 f 0.1265(1) 0.4856(2) 0.1090(1) 1. 0 d
O12 O2- 8 f 0.04861(10) 0.4242(2) 0.3860(1) 1. 0 d
H1 H1+ 8 f 0.370(2) 0.364(4) 0.093(3) 1. 0 d
H2 H1+ 8 f 0.178(2) 0.323(4) 0.095(3) 1. 0 d
H3 H1+ 8 f 0.293(2) 0.067(4) 0.087(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
K1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007169.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007169
loop_
_publ_author_name
'Jouini, A'
'Dabbabi, M'
'Durif, A'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de nickel ammonium
heptahydrate: Ni(N H~4~)~2~ P~4~ O~12~ 7 H~2~ O.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 6
_journal_page_last 12
_journal_paper_doi 10.1016/0022-4596(85)90157-4
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Ni (N H4)2 P4 O12 (H2 O)7'
_chemical_formula_sum 'H22 N2 Ni O19 P4'
_chemical_name_systematic
;
Nickel diammonium tetrametaphosphate heptahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 98.05(4)
_cell_angle_beta 97.25(4)
_cell_angle_gamma 103.01(4)
_cell_formula_units_Z 2
_cell_length_a 13.841(3)
_cell_length_b 9.621(5)
_cell_length_c 7.482(2)
_cell_volume 948.3
_refine_ls_R_factor_all 0.056
_cod_database_code 1007169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 1 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 1 h 0.5 0.5 0.5 1. 0 d
P1 P5+ 2 i 0.0299(2) 0.2889(2) 0.8216(4) 1. 0 d
P2 P5+ 2 i 0.1457(2) 0.0823(3) 0.6985(4) 1. 0 d
P3 P5+ 2 i 0.2161(2) 0.5136(3) -0.0248(5) 1. 0 d
P4 P5+ 2 i 0.3213(2) 0.2803(4) 0.9415(5) 1. 0 d
N1 N3- 2 i 0.1981(6) 0.468(1) 0.476(2) 1. 4 d
N2 N3- 2 i 0.0170(8) 0.675(1) 0.673(3) 1. 4 d
O1 O2- 2 i 0.9713(3) 0.1814(7) 0.915(1) 1. 0 d
O2 O2- 2 i 0.0222(4) 0.6284(7) 0.287(1) 1. 0 d
O3 O2- 2 i 0.0932(6) 0.2128(8) 0.690(1) 1. 0 d
O4 O2- 2 i 0.1086(4) -0.0032(7) 0.839(1) 1. 0 d
O5 O2- 2 i 0.1380(4) 0.0065(8) 0.508(1) 1. 0 d
O6 O2- 2 i 0.2623(5) 0.1649(8) 0.763(1) 1. 0 d
O7 O2- 2 i 0.2834(5) 0.2369(10) 0.108(1) 1. 0 d
O8 O2- 2 i 0.4295(4) 0.3027(8) 0.935(1) 1. 0 d
O9 O2- 2 i 0.2899(4) 0.4241(8) 0.897(1) 1. 0 d
O10 O2- 2 i 0.1969(5) 0.6034(9) 0.837(1) 1. 0 d
O11 O2- 2 i 0.2564(4) 0.5846(1) 0.164(1) 1. 0 d
O12 O2- 2 i 0.1172(5) 0.3931(3) 0.979(1) 1. 0 d
O13 O2- 2 i 0.3595(6) 0.3594(12) 0.461(1) 1. 2 d
O14 O2- 2 i 0.4531(4) 0.6232(9) 0.315(1) 1. 2 d
O15 O2- 2 i 0.4600(4) 0.6276(9) 0.707(1) 1. 2 d
O16 O2- 2 i 0.1058(4) 0.1267(7) 0.213(1) 1. 2 d
O17 O2- 2 i 0.248(2) 0.875(4) 0.250(11) 1. 2 d
O18 O2- 2 i 0.416(1) 0.055(2) 0.459(8) 1. 2 d
O19 O2- 2 i 0.341(2) 0.826(4) 0.703(10) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1007154
|
1007170.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007170
loop_
_publ_author_name
'Masse, R'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structures of phosphomolybdyl salts: Pb (Mo O~2~)~2~ (P
O~4~)~2~ and Ba (Mo O~2~)~2~ (P O~4~)~2~.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 157
_journal_page_last 163
_journal_paper_doi 10.1016/0022-4596(85)90229-4
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Pb (Mo O2)2 (P O4)2'
_chemical_formula_sum 'Mo2 O12 P2 Pb'
_chemical_name_systematic
;
Lead bis(dioxomolybdenum) phosphate - prepared at T = 650 C
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.56(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.353(7)
_cell_length_b 12.289(4)
_cell_length_c 11.8
_cell_volume 920.3
_exptl_crystal_thermal_history 'prepared at T = 650 C'
_refine_ls_R_factor_all 0.027
_cod_database_code 1007170
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 e 0.02431(5) 0.37740(3) 0.23488(2) 1. 0 d
Mo1 Mo6+ 4 e 0.25540(8) 0.12866(5) 0.09581(4) 1. 0 d
Mo2 Mo6+ 4 e 0.74089(8) 0.11607(5) 0.40192(4) 1. 0 d
O1 O2- 4 e 0.2488(9) 0.0093(5) 0.1697(5) 1. 0 d
O2 O2- 4 e 0.7769(8) 0.3660(5) 0.0446(4) 1. 0 d
O3 O2- 4 e 0.2890(9) 0.2243(5) 0.2003(5) 1. 0 d
O4 O2- 4 e 0.7426(9) 0.2450(5) 0.3486(5) 1. 0 d
P1 P5+ 4 e 0.2414(2) 0.1239(2) 0.4570(1) 1. 0 d
P2 P5+ 4 e 0.7581(3) 0.0675(1) 0.1099(1) 1. 0 d
O5 O2- 4 e 0.0512(8) 0.0867(4) 0.3777(4) 1. 0 d
O6 O2- 4 e 0.2364(8) 0.4350(4) 0.0715(4) 1. 0 d
O7 O2- 4 e 0.2342(8) 0.2467(4) 0.4717(4) 1. 0 d
O8 O2- 4 e 0.4392(8) 0.0880(5) 0.3952(5) 1. 0 d
O9 O2- 4 e 0.7392(8) 0.0429(5) 0.2369(4) 1. 0 d
O10 O2- 4 e 0.9386(8) 0.1485(4) 0.0929(5) 1. 0 d
O11 O2- 4 e 0.1924(8) 0.4567(4) 0.4407(5) 1. 0 d
O12 O2- 4 e 0.5545(7) 0.1189(5) 0.0579(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Mo6+ 6.000
O2- -2.000
P5+ 5.000
|
1007171.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007171
loop_
_publ_author_name
'Masse, R'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structures of phosphomolybdyl salts: Pb (Mo O~2~)~2~ (P
O~4~)~2~ and Ba (Mo O~2~)~2~ (P O~4~)~2~.
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 157
_journal_page_last 163
_journal_paper_doi 10.1016/0022-4596(85)90229-4
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Ba (Mo O2)2 (P O4)2'
_chemical_formula_sum 'Ba Mo2 O12 P2'
_chemical_name_systematic
;
Barium bis(dioxomolybdenum) phosphate - prepared at T = 650 C
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.46(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.383(8)
_cell_length_b 7.142(7)
_cell_length_c 9.953(8)
_cell_volume 451.7
_exptl_crystal_thermal_history 'prepared at T = 650 C'
_refine_ls_R_factor_all 0.031
_cod_database_code 1007171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 a 0. 0. 0. 1. 0 d
Mo1 Mo6+ 4 e 0.27632(6) 0.46559(5) 0.17490(4) 1. 0 d
P1 P5+ 4 e 0.2340(2) 0.0515(2) 0.3426(1) 1. 0 d
O1 O2- 4 e 0.0413(5) 0.9240(5) 0.3124(4) 1. 0 d
O2 O2- 4 e 0.2143(6) 0.3374(5) 0.9721(3) 1. 0 d
O3 O2- 4 e 0.2528(6) 0.1747(5) 0.2181(3) 1. 0 d
O4 O2- 4 e 0.5700(5) 0.4226(5) 0.1418(3) 1. 0 d
O5 O2- 4 e 0.6757(6) 0.0177(6) 0.1588(4) 1. 0 d
O6 O2- 4 e 0.7624(6) 0.1813(5) 0.3961(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Mo6+ 6.000
P5+ 5.000
O2- -2.000
|
1007172.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007172
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 119
_journal_page_last 132
_journal_paper_doi 10.1016/0022-4596(85)90275-0
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'K4 P4 O12 (H2 O)2'
_chemical_formula_sum 'H4 K4 O14 P4'
_chemical_name_systematic
;
Tetrapotassium cyclo-tetraphosphate dihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.37(3)
_cell_angle_beta 95.43(3)
_cell_angle_gamma 88.84(4)
_cell_formula_units_Z 2
_cell_length_a 8.165(4)
_cell_length_b 8.228(4)
_cell_length_c 11.154(6)
_cell_volume 739.8
_refine_ls_R_factor_all 0.021
_cod_database_code 1007172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 i 0.24600(7) 0.70492(7) 0.05166(5) 1. 0 d
K2 K1+ 2 i 0.71314(7) 0.88032(7) 0.07416(5) 1. 0 d
K3 K1+ 2 i 0.60796(8) 0.70057(7) 0.42953(5) 1. 0 d
K4 K1+ 2 i 0.82115(8) 0.22230(8) 0.45222(5) 1. 0 d
P1 P5+ 2 i 0.37233(8) -0.00357(7) 0.29608(5) 1. 0 d
P2 P5+ 2 i 0.05761(7) 0.13909(8) 0.19794(6) 1. 0 d
P3 P5+ 2 i 0.21499(8) 0.45424(7) 0.28555(5) 1. 0 d
P4 P5+ 2 i 0.51787(7) 0.28620(7) 0.21755(5) 1. 0 d
O1 O2- 2 i 0.2258(2) 0.0314(2) 0.1940(2) 1. 0 d
O2 O2- 2 i 0.3109(2) -0.0165(2) 0.4146(2) 1. 0 d
O3 O2- 2 i 0.4725(2) 0.8629(2) 0.2371(2) 1. 0 d
O4 O2- 2 i 0.9316(2) 0.0510(2) 0.2515(2) 1. 0 d
O5 O2- 2 i 0.0225(2) 0.1897(2) 0.0759(2) 1. 0 d
O6 O2- 2 i 0.1137(2) 0.2923(2) 0.2986(1) 1. 0 d
O7 O2- 2 i 0.2966(2) 0.5115(2) 0.4074(2) 1. 0 d
O8 O2- 2 i 0.1073(2) 0.5695(2) 0.2214(2) 1. 0 d
O9 O2- 2 i 0.6440(2) 0.4007(2) 0.2832(2) 1. 0 d
O10 O2- 2 i 0.5485(2) 0.1907(2) 0.1000(2) 1. 0 d
O11 O2- 2 i 0.4735(2) 0.1680(2) 0.3143(1) 1. 0 d
O12 O2- 2 i 0.3470(2) 0.3839(2) 0.1929(1) 1. 0 d
O13 O2- 2 i 0.7846(3) 0.5651(3) 0.1158(2) 1. 0 d
O14 O2- 2 i 0.9181(3) 0.7819(3) 0.3737(2) 1. 0 d
H1 H1+ 2 i 0.726(5) 0.528(5) 0.167(3) 1. 0 d
H2 H1+ 2 i 0.888(5) 0.555(4) 0.134(3) 1. 0 d
H3 H1+ 2 i 0.941(4) 0.887(4) 0.350(3) 1. 0 d
H4 H1+ 2 i 0.969(5) 0.695(5) 0.330(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007173.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007173
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 119
_journal_page_last 132
_journal_paper_doi 10.1016/0022-4596(85)90275-0
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Na2 K2 P4 O12 (H2 O)2'
_chemical_formula_sum 'H4 K2 Na2 O14 P4'
_chemical_name_systematic
;
Disodium dipotassium cyclo-tetraphosphate dihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.94(9)
_cell_angle_beta 106.95(8)
_cell_angle_gamma 95.61(7)
_cell_formula_units_Z 2
_cell_length_a 11.341(17)
_cell_length_b 7.907(12)
_cell_length_c 7.918(14)
_cell_volume 675.7
_refine_ls_R_factor_all 0.022
_cod_database_code 1007173
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 i 0.43767(5) 0.22608(8) 0.64107(8) 1. 0 d
K2 K1+ 2 i 0.06139(5) 0.34210(8) 0.76355(8) 1. 0 d
Na1 Na1+ 2 i 0.42060(9) 0.6667(1) 0.8525(1) 1. 0 d
Na2 Na1+ 2 i 0.07762(9) 0.1235(1) 0.2097(1) 1. 0 d
P1 P5+ 2 i 0.29076(5) 0.44672(8) 0.15962(8) 1. 0 d
P2 P5+ 2 i 0.21053(5) 0.78151(8) 0.06786(8) 1. 0 d
P3 P5+ 2 i 0.28748(5) 0.85313(8) 0.44719(8) 1. 0 d
P4 P5+ 2 i 0.20919(5) 0.49185(8) 0.47291(8) 1. 0 d
O1 O2- 2 i 0.1982(1) 0.5770(2) 0.0796(2) 1. 0 d
O2 O2- 2 i 0.3107(1) 0.8323(2) 0.2554(2) 1. 0 d
O3 O2- 2 i 0.1885(1) 0.6911(2) 0.4431(2) 1. 0 d
O4 O2- 2 i 0.3103(1) 0.4668(2) 0.3690(2) 1. 0 d
O5 O2- 2 i 0.2290(2) 0.2754(2) 0.0927(2) 1. 0 d
O6 O2- 2 i 0.4110(1) 0.5071(2) 0.1310(2) 1. 0 d
O7 O2- 2 i 0.0905(1) 0.8459(2) 0.0575(1) 1. 0 d
O8 O2- 2 i 0.2727(2) 0.8238(2) 0.9305(2) 1. 0 d
O9 O2- 2 i 0.4075(2) 0.8348(2) 0.5797(2) 1. 0 d
O10 O2- 2 i 0.2240(2) 0.0078(2) 0.4494(2) 1. 0 d
O11 O2- 2 i 0.2719(2) 0.4642(2) 0.6608(2) 1. 0 d
O12 O2- 2 i 0.0889(2) 0.3951(2) 0.3824(2) 1. 0 d
O13 O2- 2 i 0.4123(2) 0.1433(2) 0.9646(3) 1. 0 d
O14 O2- 2 i 0.0907(2) 0.0121(3) 0.6962(3) 1. 0 d
H1 H1+ 2 i 0.350(3) 0.175(4) 0.001(5) 1. 0 d
H2 H1+ 2 i 0.404(3) 0.049(5) -0.014(5) 1. 0 d
H3 H1+ 2 i 0.116(3) 0.017(4) 0.610(5) 1. 0 d
H4 H1+ 2 i 0.149(3) 0.966(4) 0.770(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007174.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007174.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007174
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 119
_journal_page_last 132
_journal_paper_doi 10.1016/0022-4596(85)90275-0
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Na2 K2 P4 O12 (H2 O)2'
_chemical_formula_sum 'H4 K2 Na2 O14 P4'
_chemical_name_systematic
;
Disodium dipotassium cyclo-tetraphosphate dihydrate
;
_space_group_IT_number 76
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 76
_symmetry_space_group_name_Hall 'P 4w'
_symmetry_space_group_name_H-M 'P 41'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.928(5)
_cell_length_b 7.928(5)
_cell_length_c 21.66(2)
_cell_volume 1361.4
_refine_ls_R_factor_all 0.036
_cod_database_code 1007174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
-y,x,1/4+z
y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0.3486(2) 0.1546(2) 0.57318(9) 1. 0 d
K2 K1+ 4 a -0.0160(3) 0.3723(2) 0.13493(9) 1. 0 d
P1 P5+ 4 a 0.0719(2) 0.0876(2) 0. 1. 0 d
P2 P5+ 4 a 0.1442(2) 0.2756(2) 0.70911(9) 1. 0 d
P3 P5+ 4 a 0.7831(2) 0.4939(2) 0.99844(9) 1. 0 d
P4 P5+ 4 a 0.1303(2) 0.4334(2) 0.95992(9) 1. 0 d
Na1 Na1+ 4 a 0.7945(4) 0.0664(4) 0.6439(2) 1. 0 d
Na2 Na1+ 4 a 0.4330(4) 0.2900(4) 0.0656(1) 1. 0 d
O1 O2- 4 a 0.1507(6) 0.1305(7) 0.0603(2) 1. 0 d
O2 O2- 4 a 0.0748(7) 0.1137(7) 0.2192(3) 1. 0 d
O3 O2- 4 a 0.1053(7) 0.1297(6) 0.7600(3) 1. 0 d
O4 O2- 4 a 0.7644(8) 0.0654(7) 0.8987(3) 1. 0 d
O5 O2- 4 a 0.5609(7) 0.1062(7) 0.9904(3) 1. 0 d
O6 O2- 4 a 0.7456(7) 0.3449(6) 0.9487(2) 1. 0 d
O7 O2- 4 a 0.6570(7) 0.2455(7) 0.7165(3) 1. 0 d
O8 O2- 4 a 0.4562(7) 0.3004(7) 0.8082(2) 1. 0 d
O9 O2- 4 a 0.0154(6) 0.5300(6) 0.5098(2) 1. 0 d
O10 O2- 4 a 0.7062(6) 0.5324(7) 0.4910(3) 1. 0 d
O11 O2- 4 a 0.4867(7) 0.0915(7) 0.1496(2) 1. 0 d
O12 O2- 4 a 0.7681(7) 0.1107(7) 0.1992(2) 1. 0 d
O13 O2- 4 a 0.6826(8) 0.2330(8) 0.5605(3) 1. 2 d
O14 O2- 4 a 0.3185(8) 0.4531(8) 0.1505(3) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007175.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007175
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 119
_journal_page_last 132
_journal_paper_doi 10.1016/0022-4596(85)90275-0
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Na4 P4 O12 (H2 O)4'
_chemical_formula_sum 'H8 Na4 O16 P4'
_chemical_name_systematic
;
Tetrasodium cyclo-tetraphosphate tetrahydrate - triclinic
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 103.4
_cell_angle_beta 106.98
_cell_angle_gamma 93.28
_cell_formula_units_Z 1
_cell_length_a 6.652
_cell_length_b 9.579
_cell_length_c 6.32
_cell_volume 371.3
_refine_ls_R_factor_all 0.021
_cod_database_code 1007175
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 2 i 0.26653(5) 0.08995(3) 0.24381(5) 1. 0 d
P2 P5+ 2 i 0.89850(5) 0.21206(3) 0.98661(5) 1. 0 d
Na1 Na1+ 2 i 0.82110(9) 0.126 0.42149(9) 1. 0 d
Na2 Na1+ 2 i 0.55608(9) 0.40321(6) 0.23963(10) 1. 0 d
O1 O2- 2 i 0.1207(1) 0.1505(1) 0.0431(2) 1. 0 d
O2 O2- 2 i 0.1579(1) 0.0795(1) 0.4148(2) 1. 0 d
O3 O2- 2 i 0.4806(1) 0.1711(1) 0.3179(2) 1. 0 d
O4 O2- 2 i 0.8916(2) 0.2747(1) 0.7915(2) 1. 0 d
O5 O2- 2 i 0.8695(1) 0.3008(1) 0.1987(2) 1. 0 d
O6 O2- 2 i 0.7270(1) 0.0698(1) 0.9047(2) 1. 0 d
O7 O2- 2 i 0.3493(2) 0.3582(1) 0.8208(2) 1. 0 d
O8 O2- 2 i 0.2613(2) 0.4951(1) 0.3559(2) 1. 0 d
H1 H1+ 2 i 0.342(4) 0.275(3) 0.727(4) 1. 0 d
H2 H1+ 2 i 0.219(4) 0.334(3) 0.833(4) 1. 0 d
H3 H1+ 2 i 0.778(4) 0.431(3) 0.692(4) 1. 0 d
H4 H1+ 2 i 0.143(4) 0.437(3) 0.331(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007176.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007176
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 119
_journal_page_last 132
_journal_paper_doi 10.1016/0022-4596(85)90275-0
_journal_volume 58
_journal_year 1985
_chemical_formula_structural 'Na4 P4 O12 (H2 O)4'
_chemical_formula_sum 'H8 Na4 O16 P4'
_chemical_name_systematic
;
Tetrasodium cyclo-tetraphosphate tetrahydrate - monoclinic
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 92.27(17)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.667
_cell_length_b 12.358
_cell_length_c 6.17
_cell_volume 736.5
_refine_ls_R_factor_all 0.021
_cod_database_code 1007176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0.18699(5) -0.00348(4) 0.40241(8) 1. 0 d
P2 P5+ 4 e 0.4905(5) 0.32181(4) 0.45642(7) 1. 0 d
Na1 Na1+ 4 e 0.07184(9) 0.12550(7) 0.9391(1) 1. 0 d
Na2 Na1+ 4 e 0.47394(9) 0.06384(7) 0.7368(1) 1. 0 d
O1 O2- 4 e 0.1190(1) 0.0993(1) 0.5173(2) 1. 0 d
O2 O2- 4 e 0.3618(1) 0.4031(1) 0.4365(2) 1. 0 d
O3 O2- 4 e 0.1622(1) 0.5073(1) 0.5666(2) 1. 0 d
O4 O2- 4 e 0.3785(1) 0.4800(1) 0.8178(2) 1. 0 d
O5 O2- 4 e 0.4801(2) 0.2521(1) 0.6498(2) 1. 0 d
O6 O2- 4 e 0.5041(2) 0.2743(1) 0.2384(2) 1. 0 d
O7 O2- 4 e 0.1187(2) 0.4160(1) 0.0593(3) 1. 0 d
O8 O2- 4 e 0.2957(2) 0.1835(2) 0.9492(3) 1. 0 d
H1 H1+ 4 e 0.201(3) 0.417(2) 0.002(5) 1. 0 d
H2 H1+ 4 e 0.117(3) 0.360(2) 0.137(5) 1. 0 d
H3 H1+ 4 e 0.337(3) 0.195(3) 0.052(5) 1. 0 d
H4 H1+ 4 e 0.336(3) 0.221(2) 0.856(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007177.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007177
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
A Copper(III) Periodate Peroxo Complex K~4~H~4~Cu(IO~6~)~2~O~2~ 6H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 206
_journal_page_last 210
_journal_paper_doi 10.1016/0022-4596(88)90070-9
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'K4 H4 Cu (I O6)2 O2 (H2 O)6'
_chemical_formula_sum 'Cu H16 I2 K4 O20'
_chemical_name_systematic
;
Tetrapotassium tetrahydro copper(III) bis(periodate) peroxo hexawater
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 95.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.650(2)
_cell_length_b 9.780(2)
_cell_length_c 7.710(2)
_cell_volume 949.9
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H16 Cu I2 K4 O20'
_cod_database_code 1007177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I7+ 4 e 0.01689(3) 0.26716(4) 0.14655(6) 1. 0 d
Cu1 Cu3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.9755(5) 0.1922(6) 0.3477(8) 1. 0 d
O2 O2- 4 e 0.9190(4) 0.4039(5) 0.1429(7) 1. 0 d
O3 O2- 4 e 0.1036(4) 0.1091(5) 0.1054(7) 1. 0 d
O4 O2- 4 e 0.4177(4) 0.3491(5) 0.5083(7) 1. 0 d
O5 O2- 4 e 0.1305(5) 0.3573(6) 0.2513(8) 1. 0 d
O6 O2- 4 e 0.5592(5) 0.1702(6) 0.4201(7) 1. 0 d
O7 O0- 4 e 0.4964(4) 0.0497(6) 0.0463(6) 1. 0 d
O8 O2- 4 e 0.6168(6) 0.4421(8) 0.096(1) 1. 2 d
O9 O2- 4 e 0.7153(5) 0.0984(7) 0.0775(9) 1. 2 d
O10 O2- 4 e 0.376(1) 0.233(2) 0.146(1) 1. 2 d
K1 K1+ 4 e 0.7451(1) 0.3083(2) 0.3401(2) 1. 0 d
K2 K1+ 4 e 0.2694(2) 0.0823(4) 0.3564(3) 1. 0 d
H1 H1+ 4 ? -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
I7+ 7.000
Cu3+ 3.000
O2- -2.000
O0- -0.500
K1+ 1.000
H1+ 1.000
|
1007178.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007178.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007178
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structures of two new types of cyclo-tetraphosphates:
tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 212
_journal_page_last 216
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Ca4 K4 (P4 O12)3 (H2 O)8'
_chemical_formula_sum 'Ca4 H16 K4 O44 P12'
_chemical_name_systematic
;
Tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 89.31(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 20.38(1)
_cell_length_b 12.683(5)
_cell_length_c 7.830(2)
_cell_volume 2023.7
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'H16 Ca4 K4 O44 P12'
_cod_database_code 1007178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0.12316(4) 0.25512(6) 0.4940(1) 1. 0 d
Ca2 Ca2+ 4 e 0.08625(4) 0.80389(6) -0.0005(1) 1. 0 d
K1 K1+ 4 e 0.16263(5) 0.23065(9) 0.0115(1) 1. 0 d
K2 K1+ 4 e 0.33452(5) 0.05043(9) 0.2650(2) 1. 0 d
P1 P5+ 4 e 0.28343(5) 0.32829(8) 0.3149(1) 1. 0 d
P2 P5+ 4 e 0.38260(5) 0.49243(8) 0.3322(1) 1. 0 d
P3 P5+ 4 e 0.13871(5) 0.00394(8) 0.2994(1) 1. 0 d
P4 P5+ 4 e 0.28189(5) 0.31449(8) 0.6836(1) 1. 0 d
P5 P5+ 4 e 0.52083(5) 0.11376(8) 0.1677(1) 1. 0 d
P6 P5+ 4 e 0.51679(5) 0.11080(8) -0.2094(1) 1. 0 d
O1 O2- 4 e 0.3185(1) 0.2670(2) 0.1815(4) 1. 0 d
O2 O2- 4 e 0.2105(1) 0.3335(2) 0.3141(4) 1. 0 d
O3 O2- 4 e 0.3085(1) 0.4487(2) 0.3134(4) 1. 0 d
O4 O2- 4 e 0.0715(1) 0.9252(2) 0.7691(4) 1. 0 d
O5 O2- 4 e 0.1206(2) 0.1076(2) 0.7002(4) 1. 0 d
O6 O2- 4 e 0.1021(1) 0.9678(2) 0.4721(4) 1. 0 d
O7 O2- 4 e 0.0995(2) -0.0351(2) 0.1545(4) 1. 0 d
O8 O2- 4 e 0.1562(2) 0.1170(2) 0.3102(4) 1. 0 d
O9 O2- 4 e 0.2927(1) 0.4402(2) 0.6908(4) 1. 0 d
O10 O2- 4 e 0.3255(1) 0.2619(2) 0.8076(4) 1. 0 d
O11 O2- 4 e 0.2904(1) 0.7983(3) 0.3058(4) 1. 0 d
O12 O2- 4 e 0.1911(1) 0.7856(2) 0.5038(4) 1. 0 d
O13 O2- 4 e 0.4528(1) 0.1563(2) 0.1619(4) 1. 0 d
O14 O2- 4 e 0.4258(1) 0.8306(3) 0.7459(4) 1. 0 d
O15 O2- 4 e 0.4790(2) 0.0029(2) 0.7562(4) 1. 0 d
O16 O2- 4 e 0.4667(2) 0.1960(2) 0.7904(4) 1. 0 d
O17 O2- 4 e 0.4257(1) 0.8810(3) 0.3269(4) 1. 0 d
O18 O2- 4 e 0.4526(1) 0.9079(2) 0.0242(4) 1. 0 d
O19 O2- 4 e 0.2311(2) 0.5768(3) 0.0405(6) 1. 0 d
O20 O2- 4 e 0.4880(2) 0.6839(3) 0.5074(5) 1. 0 d
O21 O2- 4 e 0.0291(1) 0.1365(3) -0.0131(4) 1. 0 d
O22 O2- 4 e 0.1572(2) 0.5517(4) 0.3928(7) 1. 0 d
H1 H1+ 4 e 0.297(4) 0.124(7) 0.91(1) 1. 0 d
H2 H1+ 4 e 0.241(4) 0.545(6) 0.12(1) 1. 0 d
H3 H1+ 4 e 0.500(4) 0.304(6) 0.57(1) 1. 0 d
H4 H1+ 4 e 0.513(4) 0.664(7) 0.60(1) 1. 0 d
H5 H1+ 4 e 0.464(3) 0.582(6) 0.97(1) 1. 0 d
H6 H1+ 4 e 0.048(4) 0.128(6) 0.90(1) 1. 0 d
H7 H1+ 4 e 0.360(4) 0.104(7) 0.64(1) 1. 0 d
H8 H1+ 4 e 0.140(4) 0.493(7) 0.38(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007179.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007179
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structures of two new types of cyclo-tetraphosphates:
tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 212
_journal_page_last 216
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Ca Na2 P4 O12 (H2 O)5.5'
_chemical_formula_sum 'Ca H11 Na2 O17.5 P4'
_chemical_name_systematic
;
Calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
_space_group_IT_number 28
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 28
_symmetry_space_group_name_Hall 'P 2 -2a'
_symmetry_space_group_name_H-M 'P m a 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 27.88(10)
_cell_length_b 7.536(5)
_cell_length_c 7.378(5)
_cell_volume 1550.1
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'H11 Ca Na2 O17.5 P4'
_cod_database_code 1007179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
Ca2 Ca2+ 2 c 0.25 0.3718(3) 0.6183(4) 1. 0 d
P1 P5+ 4 d 0.04968(7) 0.2925(3) 0.3414(4) 1. 0 d
P2 P5+ 4 d 0.05558(7) 0.6884(3) 0.3313(3) 1. 0 d
P3 P5+ 4 d 0.19791(8) 0.7170(3) 0.9129(3) 1. 0 d
P4 P5+ 4 d 0.19704(8) 0.4374(3) 0.1889(3) 1. 0 d
Na1 Na1+ 4 d 0.3765(1) 0.0261(6) 0.1048(8) 1. 0 d
Na2 Na1+ 4 d 0.1320(1) 0.4781(5) 0.6142(6) 1. 0 d
O1 O2- 4 d 0.4178(2) 0.2602(10) 0.4954(11) 1. 0 d
O2 O2- 4 d 0.4489(2) 0.1711(7) 0.1822(10) 1. 0 d
O3 O2- 4 d 0.4449(2) 0.4871(8) 0.2597(8) 1. 0 d
O4 O2- 4 d 0.0036(2) 0.7030(9) 0.4242(8) 1. 0 d
O5 O2- 4 d 0.0907(2) 0.7105(10) 0.4772(10) 1. 0 d
O6 O2- 4 d 0.4422(2) 0.8007(8) 0.1671(10) 1. 0 d
O7 O2- 4 d 0.1986(2) 0.5699(9) 0.7773(11) 1. 0 d
O8 O2- 4 d 0.3354(2) 0.8656(9) 0.8931(10) 1. 0 d
O9 O2- 4 d 0.3369(2) 0.3150(9) 0.0967(11) 1. 0 d
O10 O2- 4 d 0.1954(2) 0.4532(9) 0.3878(8) 1. 0 d
O11 O2- 2 c 0.25 0.3916(13) 0.1212(13) 1. 0 d
O12 O2- 2 c 0.25 0.8017(12) 0.9331(15) 1. 0 d
O13 O2- 4 d 0.3103(2) 0.6357(9) 0.1112(10) 1. 0 d
O14 O2- 4 d 0.4162(3) 0.4865(11) 0.8768(10) 1. 2 d
O15 O2- 4 d 0.1853(3) 0.2105(11) 0.7521(11) 1. 2 d
O16 O2- 4 d 0.0731(2) 0.0095(11) 0.8022(11) 1. 2 d
O17 O2- 4 d 0.4995(3) 0.2816(10) 0.8279(11) 1. 2 d
O18 O2- 4 d 0.1548(3) -0.0123(13) 0.3991(14) 1. 2 d
O19 O2- 2 c 0.25 0.0926(15) 0.4593(20) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007180.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-16 02:03:56 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007180.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007180
loop_
_publ_author_name
'Masse, R.'
'Tordjman, I.'
'Durif, A.'
_publ_section_title
;
Etude structurale d'un sous-oxyde d'argent bismuth Bi~4~Ag~18~O~12~
;
_journal_coden_ASTM CRAMED
_journal_issue 9
_journal_name_full
;
Comptes Rendus des Seances de l'Academie des Sciences, Serie 2:
Mecanique-Physique, Chimie, Sciences de l'Univers, Sciences de la Terre
;
_journal_page_first 631
_journal_page_last 633
_journal_volume 302
_journal_year 1986
_chemical_formula_structural 'Bi4 Ag18 O12'
_chemical_formula_sum 'Ag18 Bi4 O12'
_chemical_name_systematic 'Bismuth silver oxide (4/18/12)'
_space_group_crystal_system orthorhombic
_space_group_IT_number 63
_space_group_name_Hall '-C 2c 2'
_space_group_name_H-M_alt 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.630(4)
_cell_length_b 14.229(5)
_cell_length_c 23.91(3)
_cell_volume 3616.5
_refine_ls_R_factor_all 0.057
_cod_duplicate_entry 1007165
_cod_database_code 1007180
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 x,y,1/2-z
4 x,-y,1/2+z
5 -x,-y,-z
6 -x,y,z
7 -x,-y,1/2+z
8 -x,y,1/2-z
9 1/2+x,1/2+y,z
10 1/2+x,1/2-y,-z
11 1/2+x,1/2+y,1/2-z
12 1/2+x,1/2-y,1/2+z
13 1/2-x,1/2-y,-z
14 1/2-x,1/2+y,z
15 1/2-x,1/2-y,1/2+z
16 1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 h 0.18925(8) 0.87282(6) 0.12334(3) 1. 0 d
Ag1 Ag1+ 16 h 0.2602(2) 0.6209(2) 0.15190(9) 1. 0 d
Ag2 Ag1+ 8 g 0.1934(4) 0.4721(2) 0.25 1. 0 d
Ag3 Ag1+ 8 f 0. 0.4794(2) 0.15291(14) 1. 0 d
Ag4 Ag1+ 8 g 0.2079(4) 0.2692(2) 0.25 1. 0 d
Ag5 Ag1+ 8 f 0. 0.2708(2) 0.15862(15) 1. 0 d
Ag6 Ag1+ 8 f 0. 0.3635(3) 0.05124(12) 1. 0 d
Ag7 Ag1+ 8 e 0.2797(4) 0. 0. 1. 0 d
Ag8 Ag1+ 8 d 0.25 0.25 0. 1. 0 d
O1 O2- 16 h 0.198(2) 0.272(1) 0.1623(9) 1. 0 d
O2 O2- 16 h 0.199(2) 0.373(1) 0.0511(7) 1. 0 d
O3 O2- 16 h 0.199(2) 0.477(1) 0.1603(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ag1+ 0.670
O2- -2.000
|
1007181.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007181
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal data and structure of Nb~2~Co(P~2~O~7~)~3~ and
Nb~2~Mg(P~2~O~7~)~3~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 195
_journal_page_last 202
_journal_volume 180
_journal_year 1987
_chemical_formula_structural 'Nb2 Co (P2 O7)3'
_chemical_formula_sum 'Co Nb2 O21 P6'
_chemical_name_systematic 'Diniobium cobalt tris(diphosphate)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.76(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.32(1)
_cell_length_b 7.890(5)
_cell_length_c 6.490(5)
_cell_volume 784.4
_refine_ls_R_factor_all 0.043
_cod_database_code 1007181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 e 0.16612(5) 0.0227(1) 0.4611(1) 1. 0 d
Co1 Co2+ 2 c 0. 0.5 0. 1. 0 d
P1 P5+ 4 e 0.1668(2) 0.3916(3) 0.7188(4) 1. 0 d
P2 P5+ 4 e 0.1607(2) 0.6035(3) 0.3437(4) 1. 0 d
P3 P5+ 4 e 0.0181(2) 0.8863(3) 0.8140(4) 1. 0 d
O1 O2- 4 e 0.2589(5) 0.9226(9) 0.627(1) 1. 0 d
O2 O2- 4 e 0.1943(5) 0.2426(9) 0.579(1) 1. 0 d
O3 O2- 4 e 0.0809(5) 0.365(1) 0.811(1) 1. 0 d
O4 O2- 4 e 0.1707(5) 0.5555(8) 0.579(1) 1. 0 d
O5 O2- 4 e 0.3559(5) 0.2957(9) 0.150(1) 1. 0 d
O6 O2- 4 e 0.2458(5) 0.076(1) 0.242(1) 1. 0 d
O7 O2- 4 e 0.0934(5) 0.5029(9) 0.238(1) 1. 0 d
O8 O2- 4 e 0.4162(5) 0.483(1) 0.813(1) 1. 0 d
O9 O2- 4 e 0.4521(5) 0.220(1) 0.621(1) 1. 0 d
O10 O2- 4 e 0.0688(5) 0.112(1) 0.304(1) 1. 0 d
O11 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1007182.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007182
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
Contribution to the Crystal Chemistry of M(I) M(II) P O~4~
Monophosphates (M(I) = K, Rb, Cs; M(II) = Be)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 468
_journal_page_last 472
_journal_paper_doi 10.1016/0022-4596(88)90132-6
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'K Be P O4'
_chemical_formula_sum 'Be K O4 P'
_chemical_name_systematic 'Potassium beryllium phosphate'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2n -2ac'
_symmetry_space_group_name_H-M 'P c 21 n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.506(4)
_cell_length_b 4.937(4)
_cell_length_c 8.344(5)
_cell_volume 350.4
_refine_ls_R_factor_all 0.043
_cod_database_code 1007182
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2+x,1/2+y,1/2-z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0.2092(2) 0.25 -0.0020(2) 1. 0 d
P1 P5+ 4 a 0.4185(2) 0.7361(7) 0.1910(2) 1. 0 d
O1 O2- 4 a 0.4589(5) 0.023(1) 0.2519(6) 1. 0 d
O2 O2- 4 a 0.4528(5) 1.039(1) 0.7516(6) 1. 0 d
O3 O2- 4 a 0.4072(5) 0.736(2) 0.0090(5) 1. 0 d
O4 O2- 4 a 0.2614(6) 0.645(1) 0.2600(6) 1. 0 d
Be1 Be2+ 4 a 0.0891(8) 0.756(2) 0.3169(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
Be2+ 2.000
|
1007183.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007183
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
Contribution to the Crystal Chemistry of M(I) M(II) P O~4~
Monophosphates (M(I) = K, Rb, Cs; M(II) = Be)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 468
_journal_page_last 472
_journal_paper_doi 10.1016/0022-4596(88)90132-6
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Cs Be P O4'
_chemical_formula_sum 'Be Cs O4 P'
_chemical_name_systematic 'Caesium beryllium phosphate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.713(4)
_cell_length_b 8.836(5)
_cell_length_c 5.147(4)
_cell_volume 396.3
_refine_ls_R_factor_all 0.027
_cod_database_code 1007183
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 c -0.00637(8) 0.19614(8) 0.25 1. 0 d
P1 P5+ 4 c 0.1829(3) 0.4161(3) 0.75 1. 0 d
O1 O2- 8 g 0.7633(5) 0.4978(9) 0.009(1) 1. 0 d
O2 O2- 4 c 0.257(1) 0.261(1) 0.75 1. 0 d
O3 O2- 4 c 0.0105(9) 0.4000(9) 0.75 1. 0 d
Be1 Be2+ 4 c 0.326(2) 0.090(2) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
O2- -2.000
Be2+ 2.000
|
1007184.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007184
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
A Copper(III) Periodate Peroxo Complex: K~4~ H~4~ Cu (I O~6~)~2~ O~2~
6(H~2~ O)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 206
_journal_page_last 210
_journal_paper_doi 10.1016/0022-4596(88)90070-9
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'K4 Cu (I O6 H2)2 (O2) (H2 O)6'
_chemical_formula_sum 'Cu H16 I2 K4 O20'
_chemical_name_systematic
;
Tetrapotassium bis(dihydrogeniodato(VII))cuprate(III) superoxide
hexahydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 95.2(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.650(2)
_cell_length_b 9.780(2)
_cell_length_c 7.710(2)
_cell_volume 949.9
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H16 Cu I2 K4 O20'
_cod_database_code 1007184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
I1 I7+ 4 e 0.01689(3) 0.26716(4) 0.14655(6) 1. 0 d
Cu1 Cu3+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.9755(5) 0.1922(6) 0.3477(8) 1. 0 d
O2 O2- 4 e 0.9190(4) 0.4039(5) 0.1429(7) 1. 0 d
O3 O2- 4 e 0.1036(4) 0.1091(5) 0.1054(7) 1. 0 d
O4 O2- 4 e 0.4177(4) 0.3491(5) 0.5083(7) 1. 0 d
O5 O2- 4 e 0.1305(5) 0.3573(6) 0.2513(8) 1. 0 d
O6 O2- 4 e 0.5592(5) 0.1702(6) 0.4201(7) 1. 1 d
O7 O0- 4 e 0.4964(4) 0.0497(6) 0.0463(6) 1. 1 d
O8 O2- 4 e 0.6168(6) 0.4421(8) 0.096(1) 1. 2 d
O9 O2- 4 e 0.7153(5) 0.0984(7) 0.0775(9) 1. 2 d
O10 O2- 4 e 0.376(1) 0.233(2) 0.146(1) 1. 2 d
K1 K1+ 4 e 0.745(1) 0.3083(2) 0.3401(2) 1. 0 d
K2 K1+ 4 e 0.2694(2) 0.0823(4) 0.3564(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I7+ 7.000
Cu3+ 3.000
O2- -2.000
O0- -0.500
K1+ 1.000
H1+ 1.000
|
1007185.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007185.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007185
loop_
_publ_author_name
'Joubert, J'
'Brunel, M'
'Waintal, A'
'Durif, A'
_publ_section_title
;
Etude cristallographique du gallate de lithium et de sa solution solide
avec l`aluminate
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 5324
_journal_page_last 5326
_journal_volume 256
_journal_year 1963
_chemical_formula_structural 'Ga5 Li O8'
_chemical_formula_sum 'Ga5 Li O8'
_chemical_name_systematic 'Lithium pentagallium oxide'
_space_group_IT_number 212
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 212
_symmetry_space_group_name_Hall 'P 4acd 2ab 3'
_symmetry_space_group_name_H-M 'P 43 3 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.203
_cell_length_b 8.203
_cell_length_c 8.203
_cell_volume 552.0
_cod_database_code 1007185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
y,z,x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,-z,1/2+x
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
1/4-z,1/4-y,1/4-x
3/4+z,3/4-y,1/4+x
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
3/4-z,1/4+y,3/4+x
1/4+z,3/4+y,3/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 b 0.625 0.625 0.625 1. 0 d
Ga1 Ga3+ 12 d 0.125 0.375 0.875 1. 0 d
Ga2 Ga3+ 8 c 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.375 0.375 0.375 1. 0 d
O2 O2- 24 e 0.125 0.125 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Ga3+ 3.000
O2- -2.000
|
1007186.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007186
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure cristalline du cyclohexaphosphate de cesium hexahydrate:
Cs~6~ P~6~ O~18~ (H~2~ O)~6~ et donnees cristallographiques sur Rb~6~
P~6~ O~18~ (H~2~ O)~6~
;
_journal_coden_ASTM CHDCAQ
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_page_first 1699
_journal_page_last 1702
_journal_volume 308
_journal_year 1989
_chemical_formula_structural 'Cs6 (P6 O18) (H2 O)6'
_chemical_formula_sum 'Cs6 H12 O24 P6'
_chemical_name_systematic 'Caesium cyclo-hexaphosphate hexahydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 111.53(5)
_cell_angle_beta 106.53(5)
_cell_angle_gamma 60.08(5)
_cell_formula_units_Z 1
_cell_length_a 9.904(5)
_cell_length_b 9.898(5)
_cell_length_c 9.013(5)
_cell_volume 706.7
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'H12 Cs6 O24 P6'
_cod_database_code 1007186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 i 0.44284(4) 0.28513(4) 0.86081(4) 1. 0 d
Cs2 Cs1+ 2 i 0.19504(4) 0.51639(4) 0.25293(4) 1. 0 d
Cs3 Cs1+ 2 i 0.16439(4) 0.02524(4) 0.41299(4) 1. 0 d
P1 P5+ 2 i 0.7278(1) 0.2464(1) 0.2471(1) 1. 0 d
P2 P5+ 2 i 0.8074(1) 0.9008(1) 0.0839(1) 1. 0 d
P3 P5+ 2 i 0.8978(1) 0.2646(1) 0.0440(1) 1. 0 d
O1 O2- 2 i 0.7013(3) 0.0953(3) 0.1221(4) 1. 0 d
O2 O2- 2 i 0.8805(3) 0.2278(3) 0.1958(3) 1. 0 d
O3 O2- 2 i 0.5856(4) 0.3943(4) 0.2137(4) 1. 0 d
O4 O2- 2 i 0.7743(4) 0.2302(4) 0.4140(4) 1. 0 d
O5 O2- 2 i 0.9313(3) 0.8827(3) -0.0145(4) 1. 0 d
O6 O2- 2 i 0.8913(5) 0.8517(4) 0.2333(4) 1. 0 d
O7 O2- 2 i 0.2960(4) 0.1713(4) 0.0278(5) 1. 0 d
O8 O2- 2 i 0.2212(4) 0.7533(4) 0.0937(4) 1. 0 d
O9 O2- 2 i 0.9097(4) 0.4213(3) 0.1037(4) 1. 0 d
O10 O2- 2 i 0.4177(6) 0.0814(5) 0.3171(6) 1. 0 d
O11 O2- 2 i 0.5007(4) 0.3281(4) 0.5382(5) 1. 0 d
O12 O2- 2 i 0.885(1) 0.598(1) 0.419(1) 1. 0 d
H1 H1+ 2 i 0.573(8) 0.861(8) 0.627(9) 1. 0 d
H2 H1+ 2 i 0.38(1) 0.11(1) 0.23(1) 1. 0 d
H3 H1+ 2 i 0.427(8) 0.691(8) 0.519(9) 1. 0 d
H4 H1+ 2 i 0.54(1) 0.71(1) 0.49(1) 1. 0 d
H5 H1+ 2 i 0.110(9) 0.35(1) 0.64(1) 1. 0 d
H6 H1+ 2 i 0.797(7) 0.608(8) 0.413(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007187.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-09 11:58:01 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007187
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
'Durif, A.'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. VI. Structure of ammonium
cyclo-hexaphosphate tellurate dihydrate
;
_journal_coden_ASTM ACSCEE
_journal_issue 2
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 179
_journal_page_last 181
_journal_paper_doi 10.1107/s0108270189006190
_journal_volume 46
_journal_year 1990
_chemical_formula_structural '(N H4)6 (P6 O18) (Te (O H)6) (H2 O)2'
_chemical_formula_sum 'H34 N6 O26 P6 Te'
_chemical_name_systematic
;
Ammonium cyclo-hexaphosphate telluric acid dihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 109.53(6)
_cell_angle_beta 106.74(6)
_cell_angle_gamma 100.91(4)
_cell_formula_units_Z 1
_cell_length_a 9.899(4)
_cell_length_b 11.042(7)
_cell_length_c 7.632(9)
_cell_volume 714.2
_refine_ls_R_factor_all 0.018
_cod_depositor_comments
;
Marking atoms 'O13', 'H16', 'H17' and 'O14' as belonging to disorder group
'1' and '2' respectively.
Antanas Vaitkus,
2017-08-09
Marking hydrogen atoms 'H16' and 'H17' as having the same occupancy 0.783(4)
as the oxygen atom 'O13' that they are attached to.
Antanas Vaitkus,
2017-08-09
Removing attached hydrogen atoms that are already expressed by explicit
hydrogen atom coordinates.
Antanas Vaitkus,
2017-08-09
;
_cod_database_code 1007187
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_disorder_group
Te1 Te6+ 1 a 0. 0. 0. 1. 0 d .
P1 P5+ 2 i 0.75105(4) 0.52787(3) 0.27314(5) 1. 0 d .
P2 P5+ 2 i 0.66720(4) 0.75207(3) 0.21783(4) 1. 0 d .
P3 P5+ 2 i 0.65136(3) 0.28090(3) 0.89719(5) 1. 0 d .
O1 O2- 2 i 0.3009(1) 0.4534(1) 0.5580(2) 1. 0 d .
O2 O2- 2 i 0.0876(1) 0.4360(1) 0.6841(2) 1. 0 d .
O3 O2- 2 i 0.6783(1) 0.6015(1) 0.1395(2) 1. 0 d .
O4 O2- 2 i 0.3319(1) 0.6274(1) 0.8800(2) 1. 0 d .
O5 O2- 2 i 0.6601(1) 0.7958(1) 0.0524(1) 1. 0 d .
O6 O2- 2 i 0.2173(1) 0.1628(1) 0.5797(2) 1. 0 d .
O7 O2- 2 i 0.6443(1) 0.1437(1) 0.8916(2) 1. 0 d .
O8 O2- 2 i 0.7623(1) 0.3484(1) 0.8370(2) 1. 0 d .
O9 O2- 2 i 0.4913(1) 0.2767(1) 0.7623(1) 1. 0 d .
O10 O2- 2 i 0.8447(1) 0.8448(1) 0.7888(1) 1. 0 d .
O11 O2- 2 i 0.0828(1) 0.8785(1) 0.0957(2) 1. 0 d .
O12 O2- 2 i 0.1113(1) -0.0082(1) 0.8338(1) 1. 0 d .
N1 N3- 2 i 0.4756(2) 0.3085(2) 0.3657(2) 1. 0 d .
N2 N3- 2 i 0.0884(2) 0.4149(1) 0.1799(2) 1. 0 d .
N3 N3- 2 i 0.8944(2) 0.1655(1) 0.5479(2) 1. 0 d .
O13 O2- 2 i 0.4013(2) 0.9033(2) 0.7466(3) 0.783(4) 0 d 1
O14 O2- 2 i 0.4324(7) 0.9216(6) 0.578(3) 0.236(4) 2 d 2
H1 H1+ 2 i 0.171(2) 0.152(2) 0.322(3) 1. 0 d .
H2 H1+ 2 i 0.161(2) 0.883(2) 0.065(3) 1. 0 d .
H3 H1+ 2 i 0.818(2) 0.941(2) 0.120(3) 1. 0 d .
H4 H1+ 2 i 0.425(3) 0.279(3) 0.225(4) 1. 0 d .
H5 H1+ 2 i 0.510(3) 0.235(3) 0.375(4) 1. 0 d .
H6 H1+ 2 i 0.418(3) 0.343(3) 0.432(4) 1. 0 d .
H7 H1+ 2 i 0.457(3) 0.618(3) 0.592(1) 1. 0 d .
H8 H1+ 2 i 0.149(3) 0.411(2) 0.281(3) 1. 0 d .
H9 H1+ 2 i 0.031(3) 0.450(3) 0.208(4) 1. 0 d .
H10 H1+ 2 i 0.141(3) 0.476(2) 0.153(3) 1. 0 d .
H11 H1+ 2 i 0.061(3) 0.338(3) 0.098(4) 1. 0 d .
H12 H1+ 2 i 0.060(3) 0.747(2) 0.402(4) 1. 0 d .
H13 H1+ 2 i 0.899(3) 0.143(3) 0.652(4) 1. 0 d .
H14 H1+ 2 i 0.811(3) 0.162(3) 0.502(4) 1. 0 d .
H15 H1+ 2 i 0.911(3) 0.105(3) 0.443(4) 1. 0 d .
H16 H1+ 2 i 0.480(4) 0.982(4) 0.806(5) 0.783(4) 0 d 1
H17 H1+ 2 i 0.380(5) 0.892(4) 0.841(6) 0.783(4) 0 d 1
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007188.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-15 19:25:53 +0300 (Tue, 15 Aug 2017) $
#$Revision: 199771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007188.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007188
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
'Durif, A.'
_publ_section_title
;
Determination des liaisons hydrogene dans le compose d'addition uree-
acide tellurique: Te(OH)~6~(CO(NH~2~)~2~)~2~
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus des Seances de l'Academie des Sciences, Serie 2:
Mecanique-Physique, Chimie, Sciences de l'Univers, Sciences de la Terre
;
_journal_page_first 25
_journal_page_last 28
_journal_volume 309
_journal_year 1989
_chemical_formula_structural 'Te(OH)6 (CO(NH2)2)2'
_chemical_formula_sum 'C2 H14 N4 O8 Te'
_chemical_name_systematic 'Telluric acid urea (1/2)'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 129.15(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.815(8)
_cell_length_b 8.882(5)
_cell_length_c 10.020(5)
_cell_volume 1022.5
_refine_ls_R_factor_all 0.031
_cod_database_code 1007188
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
Te1 Te6+ 4 e 0 0.43225(2) 0.25 1 d
O1 O2- 8 f 0.1185(1) 0.4282(2) 0.4966(1) 1 d
O2 O2- 8 f 0.0788(1) 0.2864(2) 0.2178(1) 1 d
O3 O2- 8 f 0.0814(1) 0.5888(2) 0.2350(1) 1 d
O4 O2- 8 f 0.1612(1) 0.0338(2) 0.3907(1) 1 d
C1 C4+ 8 f 0.1429(1) -0.0208(2) 0.4888(2) 1 d
N1 N3- 8 f 0.1269(2) -0.1674(2) 0.4900(2) 1 d
N2 N3- 8 f 0.1404(1) 0.0685(3) 0.5929(2) 1 d
H1 H1+ 8 f 0.811(3) 0.460(4) 0.964(4) 1 d
H2 H1+ 8 f 0.395(2) 0.734(4) 0.201(3) 1 d
H3 H1+ 8 f 0.896(3) 0.560(4) 0.318(4) 1 d
H4 H1+ 8 f 0.396(2) 0.307(4) 0.953(3) 1 d
H5 H1+ 8 f 0.113(3) 0.245(4) 0.891(4) 1 d
H6 H1+ 8 f 0.863(2) 0.957(4) 0.320(3) 1 d
H7 H1+ 8 f 0.851(3) 0.164(6) 0.906(1) 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Te6+ 6.000 1.47
O2- -2.000 0.68
C4+ 4.000 0.68
N3- -3.000 0.68
H1+ 1.000 0.23
|
1007189.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-15 19:25:53 +0300 (Tue, 15 Aug 2017) $
#$Revision: 199771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007189
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
'Durif, A.'
_publ_section_title
;
Determination des liaisons hydrogene dans le compose d'addition uree-
acide tellurique: Te(OH)~6~(CO(NH~2~)~2~)~2~
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus des Seances de l'Academie des Sciences, Serie 2:
Mecanique-Physique, Chimie, Sciences de l'Univers, Sciences de la Terre
;
_journal_page_first 25
_journal_page_last 28
_journal_volume 309
_journal_year 1989
_chemical_formula_structural 'Te(OH)6 (CO(NH2)2)2'
_chemical_formula_sum 'C2 H14 N4 O8 Te'
_chemical_name_systematic 'Telluric acid urea (1/2)'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 129.15(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.815(8)
_cell_length_b 8.882(5)
_cell_length_c 10.020(5)
_cell_volume 1022.5
_refine_ls_R_factor_all 0.031
_cod_duplicate_entry 1007188
_cod_database_code 1007189
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
Te1 Te6+ 4 e 0 0.43225(2) 0.25 1 d
O1 O2- 8 f 0.1185(1) 0.4282(2) 0.4966(1) 1 d
O2 O2- 8 f 0.0788(1) 0.2864(2) 0.2178(1) 1 d
O3 O2- 8 f 0.0814(1) 0.5888(2) 0.2350(1) 1 d
O4 O2- 8 f 0.1612(1) 0.0338(2) 0.3907(1) 1 d
C1 C4+ 8 f 0.1429(1) -0.0208(2) 0.4888(2) 1 d
N1 N3- 8 f 0.1269(2) -0.1674(2) 0.4900(2) 1 d
N2 N3- 8 f 0.1404(1) 0.0685(3) 0.5929(2) 1 d
H1 H1+ 8 f 0.811(3) 0.460(4) 0.964(4) 1 d
H2 H1+ 8 f 0.395(2) 0.734(4) 0.201(3) 1 d
H3 H1+ 8 f 0.896(3) 0.560(4) 0.318(4) 1 d
H4 H1+ 8 f 0.396(2) 0.307(4) 0.953(3) 1 d
H5 H1+ 8 f 0.113(3) 0.245(4) 0.891(4) 1 d
H6 H1+ 8 f 0.863(2) 0.957(4) 0.320(3) 1 d
H7 H1+ 8 f 0.851(3) 0.164(6) 0.906(1) 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Te6+ 6.000 1.47
O2- -2.000 0.68
C4+ 4.000 0.68
N3- -3.000 0.68
H1+ 1.000 0.23
|
1007190.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007190
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal chemistry of cyclo-Hexaphosphates. VIII. Structure of
Hydroxylammonium cyclo-Hexaphosphate Tetrahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2026
_journal_page_last 2028
_journal_volume 46
_journal_year 1990
_chemical_formula_structural '(N H3 (O H))6 (P6 O18) (H2 O)4'
_chemical_formula_sum 'H32 N6 O28 P6'
_chemical_name_systematic
;
Hydroxylammonium cyclo-hexaphosphate tetrahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 108.39(5)
_cell_angle_beta 100.30(5)
_cell_angle_gamma 96.02(5)
_cell_formula_units_Z 1
_cell_length_a 10.365(5)
_cell_length_b 9.278(4)
_cell_length_c 7.280(3)
_cell_volume 643.8
_refine_ls_R_factor_all 0.028
_cod_database_code 1007190
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 2 i 0.28199(3) 0.49585(3) 0.39028(4) 1. 0 d
P2 P5+ 2 i 0.40646(3) 0.76239(3) 0.73136(4) 1. 0 d
P3 P5+ 2 i 0.30424(3) 0.17000(3) 0.22317(4) 1. 0 d
O1 O2- 2 i 0.39626(9) 0.58996(9) 0.5839(1) 1. 0 d
O2 O2- 2 i 0.29873(9) 0.32754(9) 0.3920(1) 1. 0 d
O3 O2- 2 i 0.15037(8) 0.5286(1) 0.4293(1) 1. 0 d
O4 O2- 2 i 0.31926(9) 0.5197(1) 0.2119(1) 1. 0 d
O5 O2- 2 i 0.37873(9) 0.86386(9) 0.6122(1) 1. 0 d
O6 O2- 2 i 0.66977(8) 0.2377(1) 0.1145(1) 1. 0 d
O7 O2- 2 i 0.55982(8) 0.79580(9) 0.8421(1) 1. 0 d
O8 O2- 2 i 0.31287(9) 0.05327(9) 0.3234(1) 1. 0 d
O9 O2- 2 i 0.19463(9) 0.1420(1) 0.0484(1) 1. 0 d
N1 N1- 2 i 0.5208(1) 0.1704(1) 0.7353(1) 1. 3 d
O10 O2- 2 i 0.5450(1) 0.7016(1) 0.2345(2) 1. 1 d
N2 N1- 2 i 0.0896(1) 0.8220(1) 0.4192(2) 1. 3 d
O11 O2- 2 i 0.1267(1) 0.8206(1) 0.2420(1) 1. 1 d
N3 N1- 2 i 0.9068(1) 0.4123(1) 0.1395(2) 1. 3 d
O12 O2- 2 i 0.8804(1) 0.5498(1) 0.1089(2) 1. 1 d
O13 O2- 2 i 0.1757(1) 0.1324(1) 0.6666(1) 1. 2 d
O14 O2- 2 i 0.9599(1) 0.1501(1) 0.2108(2) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N1- -1.000
H1+ 1.000
|
1007191.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-24 15:22:33 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007191.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007191
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
'Durif, A.'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. IX. Structure of
tetraammonium dimanganese cyclo-hexaphosphate oxalate hexahydrate
;
_journal_coden_ASTM ACSCEE
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 965
_journal_page_last 968
_journal_paper_doi 10.1107/s0108270189010371
_journal_volume 46
_journal_year 1990
_chemical_formula_structural '(N H4)4 Mn2 (P6 O18) (C2 O4) (H2 O)6'
_chemical_formula_sum 'C2 H28 Mn2 N4 O28 P6'
_chemical_name_systematic
;
Tetraammonium dimanganese cyclo-hexaphosphate oxalate hexahydrate
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_cell_angle_alpha 99.92(5)
_cell_angle_beta 105.88(5)
_cell_angle_gamma 100.08(5)
_cell_formula_units_Z 1
_cell_length_a 9.747(3)
_cell_length_b 9.751(3)
_cell_length_c 7.689(3)
_cell_volume 673.1
_refine_ls_R_factor_all 0.03
_cod_duplicate_entry 2000082
_cod_database_code 1007191
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_U_iso_or_equiv
Mn1 Mn2+ 2 i 0.84208(5) 0.11847(4) 0.70887(6) 1. 0 d 0.01507(8)
P1 P5+ 2 i 0.17081(7) 0.40931(7) 0.37697(9) 1. 0 d 0.01381(12)
P2 P5+ 2 i 0.63293(8) -0.21426(7) 0.6301(1) 1. 0 d 0.01507(12)
P3 P5+ 2 i 0.37492(8) -0.35663(7) 0.3171(1) 1. 0 d 0.01520(12)
O1 O2- 2 i 0.0394(2) 0.4170(2) 0.2285(3) 1. 0 d 0.02128(50)
O2 O2- 2 i 0.1536(2) 0.3809(2) 0.5538(3) 1. 0 d 0.02318(50)
O3 O2- 2 i 0.7575(2) 0.7064(2) 0.7169(3) 1. 0 d 0.01874(50)
O4 O2- 2 i 0.7060(2) 0.4459(2) 0.5685(3) 1. 0 d 0.02191(50)
O5 O2- 2 i 0.7029(3) -0.0871(2) 0.5761(3) 1. 0 d 0.02596(63)
O6 O2- 2 i 0.5459(2) -0.1985(3) 0.7583(3) 1. 0 d 0.02837(63)
O7 O2- 2 i 0.5419(2) -0.3315(2) 0.4408(3) 1. 0 d 0.01925(63)
O8 O2- 2 i 0.3591(3) -0.4438(3) 0.1318(3) 1. 0 d 0.02584(63)
O9 O2- 2 i 0.3339(2) -0.2169(2) 0.3301(4) 1. 0 d 0.02888(63)
O10 O2- 2 i 0.0348(2) 0.0210(2) 0.7936(3) 1. 0 d 0.02140(50)
O11 O2- 2 i 0.1451(2) 0.9156(2) 0.0101(3) 1. 0 d 0.02330(50)
O12 O2- 2 i 0.9075(3) 0.1655(3) 0.4750(3) 1. 2 d 0.02647(63)
O13 O2- 2 i -0.0020(3) 0.6739(2) 0.1387(3) 1. 2 d 0.02432(50)
O14 O2- 2 i 0.5653(4) 0.9481(3) 0.1881(5) 1. 2 d 0.06763(101)
N1 N3- 2 i 0.3020(3) 0.2850(3) 0.8798(4) 1. 4 d 0.02989(75)
N2 N3- 2 i 0.7216(3) 0.2989(4) 0.1666(4) 1. 4 d 0.03432(75)
C1 C3+ 2 i 0.9476(3) 0.0192(3) 0.0564(4) 1. 0 d 0.01608(63)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C3+ 3 0.68
Mn2+ 2 1.35
N3- 3 0.68
O2- 2 0.68
P5+ 5 1.05
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010139
|
1007192.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007192
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. X.Structure of dicalcium
dilithium cyclo-hexaphosphate octahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 968
_journal_page_last 970
_journal_volume 46
_journal_year 1990
_chemical_formula_structural 'Ca2 Li2 (P6 O18) (H2 O)8'
_chemical_formula_sum 'Ca2 H16 Li2 O26 P6'
_chemical_name_systematic
;
Dicalcium dilithium cyclo-hexaphosphate octahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 105.17(4)
_cell_angle_beta 102.76(4)
_cell_angle_gamma 84.95(4)
_cell_formula_units_Z 1
_cell_length_a 7.767(2)
_cell_length_b 10.144(3)
_cell_length_c 7.225(2)
_cell_volume 535.6
_refine_ls_R_factor_all 0.023
_cod_original_formula_sum 'H16 Ca2 Li2 O26 P6'
_cod_database_code 1007192
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 i 0.19038(5) 0.24157(3) 0.82356(5) 1. 0 d
Li1 Li1+ 1 e 0.5 0.5 0. 1. 0 d
Li2 Li1+ 1 a 0. 0. 0. 1. 0 d
P1 P5+ 2 i 0.79668(6) 0.47973(4) 0.75598(7) 1. 0 d
P2 P5+ 2 i 0.53968(6) 0.27279(5) 0.59329(7) 1. 0 d
P3 P5+ 2 i 0.19655(6) 0.25937(4) 0.32919(7) 1. 0 d
O1 O2- 2 i 0.7039(2) 0.5607(1) 0.9110(2) 1. 0 d
O2 O2- 2 i 0.9500(2) 0.3905(2) 0.8071(2) 1. 0 d
O3 O2- 2 i 0.6550(2) 0.3918(1) 0.5794(2) 1. 0 d
O4 O2- 2 i 0.1489(2) 0.4205(1) 0.3593(2) 1. 0 d
O5 O2- 2 i 0.4453(2) 0.3260(1) 0.7572(2) 1. 0 d
O6 O2- 2 i 0.6468(2) 0.1434(1) 0.5855(2) 1. 0 d
O7 O2- 2 i 0.4082(2) 0.2561(2) 0.3850(2) 1. 0 d
O8 O2- 2 i 0.1456(2) 0.1883(1) 0.1183(2) 1. 0 d
O9 O2- 2 i 0.1234(2) 0.2134(1) 0.4743(2) 1. 0 d
O10 O2- 2 i 0.6183(2) -0.0415(2) 0.2172(2) 1. 0 d
O11 O2- 2 i 0.0203(2) 0.9436(1) 0.2759(2) 1. 0 d
O12 O2- 2 i 0.2784(3) 0.6130(2) 0.8194(3) 1. 0 d
O13 O2- 2 i 0.2539(2) 0.8918(2) 0.9822(2) 1. 0 d
H1 H1+ 2 i 0.376(5) -0.006(4) 0.666(6) 1. 0 d
H2 H1+ 2 i 0.354(5) -0.007(4) 0.839(5) 1. 0 d
H3 H1+ 2 i 0.032(5) 0.027(4) 0.353(6) 1. 0 d
H4 H1+ 2 i 0.115(5) 0.909(4) 0.303(6) 1. 0 d
H5 H1+ 2 i 0.290(5) 0.596(4) 0.711(5) 1. 0 d
H6 H1+ 2 i 0.203(6) 0.578(5) 0.805(7) 1. 0 d
H7 H1+ 2 i 0.259(5) 0.807(4) 0.929(6) 1. 0 d
H8 H1+ 2 i 0.322(6) 0.914(4) 0.085(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Li1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007193.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007193
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XV.Structures of sodium
ammonium cyclo-hexaphosphate dihydrate and sodium rubidium cyclo-
hexaphosphate hexahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 932
_journal_page_last 936
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Na2 (N H4)4 (P6 O18) (H2 O)2'
_chemical_formula_sum 'H20 N4 Na2 O20 P6'
_chemical_name_systematic
;
Disodium tetraammonium cyclo-hexaphosphate dihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 101.87(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.363(7)
_cell_length_b 11.580(12)
_cell_length_c 6.809(5)
_cell_volume 1031.1
_refine_ls_R_factor_all 0.023
_cod_database_code 1007193
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0.34893(2) 0.46059(3) 0.17916(5) 1. 0 d
P2 P5+ 4 e 0.64252(2) 0.33170(3) 0.04981(5) 1. 0 d
P3 P5+ 4 e 0.48112(2) 0.25573(3) 0.25302(5) 1. 0 d
Na1 Na1+ 4 e 0.21742(4) 0.20204(5) 0.07810(8) 1. 0 d
N1 N3- 4 e 0.3615(1) 0.3627(1) 0.6722(2) 1. 0 d
N2 N3- 4 e 0.4228(1) 0.9419(1) 0.2449(2) 1. 0 d
O1 O2- 4 e 0.19563(8) 0.01024(9) 0.1591(2) 1. 0 d
O2 O2- 4 e 0.21796(8) 0.89388(9) 0.4819(2) 1. 0 d
O3 O2- 4 e 0.40730(7) 0.55918(8) 0.0805(2) 1. 0 d
O4 O2- 4 e 0.05342(7) 0.88645(8) 0.2186(2) 1. 0 d
O5 O2- 4 e 0.30563(8) 0.74226(9) 0.0757(2) 1. 0 d
O6 O2- 4 e 0.30041(8) 0.6299(1) 0.7528(2) 1. 0 d
O7 O2- 4 e 0.03826(7) 0.23126(9) 0.5683(2) 1. 0 d
O8 O2- 4 e 0.44628(8) 0.7746(1) 0.5604(2) 1. 0 d
O9 O2- 4 e 0.39182(7) 0.18145(8) 0.1808(2) 1. 0 d
O10 O2- 4 e 0.3760(1) -0.0035(1) 0.7902(2) 1. 0 d
H1 H1+ 4 e 0.338(2) 0.365(3) 0.807(5) 1. 0 d
H2 H1+ 4 e 0.428(2) 0.343(3) 0.685(5) 1. 0 d
H3 H1+ 4 e 0.319(2) 0.313(3) 0.593(5) 1. 0 d
H4 H1+ 4 e 0.154(3) 0.924(3) 0.898(5) 1. 0 d
H5 H1+ 4 e 0.069(2) 0.399(3) 0.139(5) 1. 0 d
H6 H1+ 4 e 0.479(2) 0.953(3) 0.225(5) 1. 0 d
H7 H1+ 4 e 0.113(2) 0.501(3) 0.237(5) 1. 0 d
H8 H1+ 4 e 0.384(2) 0.897(3) 0.175(5) 1. 0 d
H9 H1+ 4 e 0.178(3) 0.553(3) 0.718(5) 1. 0 d
H10 H1+ 4 e 0.157(3) 0.452(3) 0.812(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007194.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007194
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XV.Structures of sodium
ammonium cyclo-hexaphosphate dihydrate and sodium rubidium cyclo-
hexaphosphate hexahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 932
_journal_page_last 936
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Na4 Rb2 (P6 O18) (H2 O)6'
_chemical_formula_sum 'H12 Na4 O24 P6 Rb2'
_chemical_name_systematic
;
Tetrasodium dirubidium cyclo-hexaphosphate hexahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 113.92(4)
_cell_angle_beta 102.29(4)
_cell_angle_gamma 85.00(4)
_cell_formula_units_Z 1
_cell_length_a 7.532(3)
_cell_length_b 9.752(3)
_cell_length_c 8.730(3)
_cell_volume 572.7
_refine_ls_R_factor_all 0.04
_cod_database_code 1007194
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 2 i 0.24345(5) 0.37992(4) 0.84913(4) 1. 0 d
P1 P5+ 2 i 0.0750(1) 0.24108(8) 0.13752(9) 1. 0 d
P2 P5+ 2 i 0.7412(1) 0.88303(8) 0.61883(9) 1. 0 d
P3 P5+ 2 i 0.2429(1) 0.80028(8) 0.12834(9) 1. 0 d
Na1 Na1+ 2 i 0.5352(2) 0.2863(2) 0.2214(2) 1. 0 d
Na2 Na1+ 2 i 0.1511(2) 0.8597(2) 0.5250(2) 1. 0 d
O1 O2- 2 i 0.7600(3) 0.7884(3) 0.9380(3) 1. 0 d
O2 O2- 2 i -0.0182(4) 0.6013(3) 0.7729(3) 1. 0 d
O3 O2- 2 i 0.0860(3) 0.1553(2) 0.2615(3) 1. 0 d
O4 O2- 2 i 0.0911(3) 0.8521(3) 0.0036(3) 1. 0 d
O5 O2- 2 i 0.3316(3) 0.9614(2) 0.2529(3) 1. 0 d
O6 O2- 2 i 0.8168(4) 0.9068(3) 0.4883(3) 1. 0 d
O7 O2- 2 i 0.5937(4) 0.7737(3) 0.5698(3) 1. 0 d
O8 O2- 2 i 0.1556(4) 0.7386(3) 0.2239(3) 1. 0 d
O9 O2- 2 i 0.6150(3) 0.2883(3) 0.9660(3) 1. 0 d
O10 O2- 2 i 0.3327(4) 0.9537(3) 0.8047(3) 1. 0 d
O11 O2- 2 i 0.5511(4) 0.4669(3) 0.7129(4) 1. 0 d
O12 O2- 2 i 0.1936(4) 0.6218(3) 0.5519(3) 1. 0 d
H1 H1+ 2 i 0.31(1) 0.017(8) 0.886(9) 1. 0 d
H2 H1+ 2 i 0.41(1) 0.017(9) 0.81(1) 1. 0 d
H3 H1+ 2 i 0.490(9) 0.604(7) 0.370(8) 1. 0 d
H4 H1+ 2 i 0.37(1) 0.609(8) 0.286(9) 1. 0 d
H5 H1+ 2 i 0.188(9) 0.545(7) 0.453(8) 1. 0 d
H6 H1+ 2 i 0.14(1) 0.586(8) 0.616(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007195.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007195
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XI.Structure of
ammoniumcopper cyclo-hexaphosphate octahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1148
_journal_page_last 1150
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Cu2 (N H4)2 (P6 O18) (H2 O)8'
_chemical_formula_sum 'Cu2 H24 N2 O26 P6'
_chemical_name_systematic
;
Dicopper diammonium cyclo-hexaphosphate octahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 116.23(5)
_cell_angle_beta 107.98(5)
_cell_angle_gamma 83.1
_cell_formula_units_Z 1
_cell_length_a 7.413(3)
_cell_length_b 9.334(4)
_cell_length_c 9.634(4)
_cell_volume 568.7
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'H24 Cu2 N2 O26 P6'
_cod_database_code 1007195
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 1 e 0.5 0.5 0. 1. 0 d
P1 P5+ 2 i 0.0588(1) 0.77460(9) 0.35030(8) 1. 0 d
P2 P5+ 2 i 0.8224(1) 0.21588(9) 0.32442(8) 1. 0 d
P3 P5+ 2 i 0.7343(1) 0.87383(9) 0.14231(8) 1. 0 d
O1 O2- 2 i 0.2049(3) 0.8862(3) 0.3759(3) 1. 0 d
O2 O2- 2 i 0.0759(4) 0.6025(3) 0.2460(3) 1. 0 d
O3 O2- 2 i 0.0376(3) 0.7988(3) 0.5193(2) 1. 0 d
O4 O2- 2 i 0.8497(3) 0.8310(3) 0.2887(2) 1. 0 d
O5 O2- 2 i 0.6970(3) 0.3542(3) 0.3761(3) 1. 0 d
O6 O2- 2 i 0.9401(3) 0.2067(3) 0.2222(3) 1. 0 d
O7 O2- 2 i 0.6903(3) 0.0580(3) 0.2378(3) 1. 0 d
O8 O2- 2 i 0.5514(3) 0.7850(3) 0.0642(3) 1. 0 d
O9 O2- 2 i 0.8603(3) 0.8550(3) 0.0410(2) 1. 0 d
O10 O2- 2 i 0.2383(3) 0.9628(3) 0.1396(2) 1. 2 d
O11 O2- 2 i 0.2379(3) 0.5575(3) 0.0067(3) 1. 2 d
O12 O2- 2 i 0.5729(4) 0.5419(3) 0.2250(3) 1. 2 d
O13 O2- 2 i 0.4102(4) 0.1856(3) 0.5242(3) 1. 2 d
N1 N3- 2 i 0.2936(4) 0.3481(4) 0.3092(4) 1. 4 d
H1 H1+ 2 i 0.314(8) 0.888(6) 0.089(6) 1. 0 d
H2 H1+ 2 i 0.226(8) 0.923(6) 0.195(6) 1. 0 d
H3 H1+ 2 i 0.847(8) 0.486(6) 0.063(6) 1. 0 d
H4 H1+ 2 i 0.206(8) 0.567(7) 0.088(6) 1. 0 d
H5 H1+ 2 i 0.587(8) 0.637(6) 0.293(6) 1. 0 d
H6 H1+ 2 i 0.605(8) 0.477(7) 0.249(6) 1. 0 d
H7 H1+ 2 i 0.338(8) 0.105(7) 0.493(6) 1. 0 d
H8 H1+ 2 i 0.507(9) 0.847(7) 0.458(7) 1. 0 d
H9 H1+ 2 i 0.254(9) 0.448(7) 0.345(7) 1. 0 d
H10 H1+ 2 i 0.293(9) 0.290(8) 0.373(7) 1. 0 d
H11 H1+ 2 i 0.379(9) 0.348(7) 0.284(7) 1. 0 d
H12 H1+ 2 i 0.21(1) 0.314(8) 0.221(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007196.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007196
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XIII.Structure of silver
lithium cyclo-hexaphosphate dihydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1150
_journal_page_last 1152
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Ag4 Li2 (P6 O18) (H2 O)2'
_chemical_formula_sum 'Ag4 H4 Li2 O20 P6'
_chemical_name_systematic
;
Tetrasilver dilithium cyclo-hexaphosphate dihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 107.47(3)
_cell_angle_beta 106.09(3)
_cell_angle_gamma 72.64(3)
_cell_formula_units_Z 1
_cell_length_a 8.408(2)
_cell_length_b 7.602(2)
_cell_length_c 7.566(2)
_cell_volume 430.8
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H4 Ag4 Li2 O20 P6'
_cod_database_code 1007196
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ag1 Ag1+ 2 i 0.59886(3) 0.43519(4) 0.33443(4) 1. 0 d
Ag2 Ag1+ 2 i 0.01486(4) 0.69332(4) 0.41424(5) 1. 0 d
Li1 Li1+ 2 i 0.6644(7) 0.7130(9) 0.0867(9) 1. 0 d
P1 P5+ 2 i 0.73148(9) 0.7614(1) 0.7368(1) 1. 0 d
P2 P5+ 2 i 0.90706(9) 0.2881(1) 0.0999(1) 1. 0 d
P3 P5+ 2 i 0.67323(9) 0.1752(1) 0.7404(1) 1. 0 d
O1 O2- 2 i 0.6047(3) 0.7386(4) 0.8246(4) 1. 0 d
O2 O2- 2 i 0.7840(3) 0.6154(4) 0.5682(4) 1. 0 d
O3 O2- 2 i 0.6706(4) 0.9572(3) 0.6772(4) 1. 0 d
O4 O2- 2 i 0.8943(3) 0.7851(3) 0.9016(3) 1. 0 d
O5 O2- 2 i 0.6933(4) 0.2200(4) 0.5714(4) 1. 0 d
O6 O2- 2 i 0.5288(3) 0.2910(4) 0.8304(4) 1. 0 d
O7 O2- 2 i 0.8483(3) 0.1725(3) 0.8900(4) 1. 0 d
O8 O2- 2 i 0.8672(3) 0.2125(3) 0.2382(4) 1. 0 d
O9 O2- 2 i 0.8513(3) 0.4952(3) 0.1152(4) 1. 0 d
O10 O2- 2 i 0.2201(3) 0.0899(3) 0.7261(3) 1. 2 d
H1 H1+ 2 i 0.196(8) 0.020(9) 0.77(1) 1. 0 d
H2 H1+ 2 i 0.710(8) 0.982(9) 0.31(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Li1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007197.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007197
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XVI.Structures of potassium
cyclo-hexaphosphate ditellurate trihydrate and rubidium cyclo-
hexaphosphate tritellurate tetrahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1576
_journal_page_last 1579
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Rb6 (P6 O18) (Te (O H)6)3 (H2 O)4'
_chemical_formula_sum 'H26 O40 P6 Rb6 Te3'
_chemical_name_systematic
;
Rubidium cyclo-hexaphosphate tris(hexahydrogentellurate) trihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 111.11(2)
_cell_angle_beta 104.66(2)
_cell_angle_gamma 83.25(2)
_cell_formula_units_Z 1
_cell_length_a 11.222(8)
_cell_length_b 8.077(6)
_cell_length_c 11.731(9)
_cell_volume 959.2
_refine_ls_R_factor_all 0.03
_cod_database_code 1007197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 1 a 0. 0. 0. 1. 0 d
Te2 Te6+ 1 b 0. 0. 0.5 1. 0 d
Te3 Te6+ 1 h 0.5 0.5 0.5 1. 0 d
Rb1 Rb1+ 2 i 0.09874(4) 0.50476(6) 0.20369(5) 1. 0 d
Rb2 Rb1+ 2 i 0.28192(5) 0.78401(6) 0.80670(5) 1. 0 d
Rb3 Rb1+ 2 i 0.30979(5) 0.01054(9) 0.39746(6) 1. 0 d
P1 P5+ 2 i 0.4291(1) 0.1608(1) 0.7742(1) 1. 0 d
P2 P5+ 2 i 0.2224(1) 0.3856(1) 0.8636(1) 1. 0 d
P3 P5+ 2 i 0.3651(1) 0.6012(1) 0.1024(1) 1. 0 d
O1 O2- 2 i 0.0845(3) 0.7741(4) 0.9694(3) 1. 0 d
O2 O2- 2 i 0.0686(3) 0.0342(4) 0.8756(3) 1. 0 d
O3 O2- 2 i 0.1327(3) 0.1155(5) 0.1344(3) 1. 0 d
O4 O2- 2 i 0.1051(3) 0.1872(5) 0.5280(3) 1. 0 d
O5 O2- 2 i 0.1372(4) 0.8785(5) 0.5731(4) 1. 0 d
O6 O2- 2 i 0.0421(3) 0.8856(5) 0.3403(3) 1. 0 d
O7 O2- 2 i 0.4494(4) 0.7423(5) 0.5216(4) 1. 0 d
O8 O2- 2 i 0.3717(4) 0.4266(6) 0.3524(4) 1. 0 d
O9 O2- 2 i 0.3846(3) 0.4904(5) 0.5929(3) 1. 0 d
O10 O2- 2 i 0.4619(3) 0.9720(4) 0.7622(3) 1. 0 d
O11 O2- 2 i 0.4173(3) 0.2101(5) 0.6611(3) 1. 0 d
O12 O2- 2 i 0.3082(3) 0.2087(4) 0.8288(3) 1. 0 d
O13 O2- 2 i 0.4747(3) 0.7158(4) 0.1087(3) 1. 0 d
O14 O2- 2 i 0.3193(3) 0.5362(4) 0.9513(3) 1. 0 d
O15 O2- 2 i 0.1667(3) 0.4311(4) 0.7489(3) 1. 0 d
O16 O2- 2 i 0.1428(3) 0.3579(4) 0.9380(3) 1. 0 d
O17 O2- 2 i 0.2692(3) 0.7215(5) 0.1599(3) 1. 0 d
O18 O2- 2 i 0.4123(4) 0.4468(5) 0.1421(3) 1. 0 d
O19 O2- 2 i 0.3442(4) 0.0833(5) 0.0578(4) 1. 0 d
O20 O2- 2 i 0.1329(4) 0.5120(6) 0.4702(5) 1. 0 d
H1 H1+ 2 i 0.144(8) 0.76(1) 0.051(8) 1. 0 d
H2 H1+ 2 i 0.083(9) 0.13(1) 0.895(9) 1. 0 d
H3 H1+ 2 i 0.192(8) 0.11(1) 0.111(8) 1. 0 d
H4 H1+ 2 i 0.128(9) 0.27(1) 0.620(9) 1. 0 d
H5 H1+ 2 i 0.13(1) 0.77(1) 0.52(1) 1. 0 d
H6 H1+ 2 i 0.001(9) 0.09(1) 0.725(9) 1. 0 d
H7 H1+ 2 i 0.455(8) 0.78(1) 0.571(8) 1. 0 d
H8 H1+ 2 i 0.382(9) 0.44(1) 0.276(9) 1. 0 d
H9 H1+ 2 i 0.404(9) 0.37(1) 0.618(9) 1. 0 d
H10 H1+ 2 i 0.390(9) 0.08(1) 0.129(9) 1. 0 d
H11 H1+ 2 i 0.36(1) 0.20(2) 0.05(1) 1. 0 d
H12 H1+ 2 i 0.100(8) 0.42(1) 0.468(8) 1. 0 d
H13 H1+ 2 i 0.195(9) 0.50(1) 0.480(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007198.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 12:55:04 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007198.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007198
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates.XVIII.Structures of
ethylammonium cyclo-hexaphosphate tetrahydrate and hydrazinium(1+)
hydrazinium(2+) cyclo-hexaphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1579
_journal_page_last 1583
_journal_volume 47
_journal_year 1991
_chemical_formula_structural '(N2 H5)2 (N2 H6)2 (P6 O18)'
_chemical_formula_sum 'H22 N8 O18 P6'
_chemical_name_systematic
;
Dihydrazinium dihydrazinedium cyclo-hexaphosphate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 105.05(2)
_cell_angle_beta 102.08(2)
_cell_angle_gamma 86.42(2)
_cell_formula_units_Z 1
_cell_length_a 8.175(8)
_cell_length_b 7.926(8)
_cell_length_c 8.457(7)
_cell_volume 517.4
_refine_ls_R_factor_all 0.032
_cod_database_code 1007198
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 2 i 0.28808(4) 0.84072(4) 0.53859(4) 1. 0 d
P2 P5+ 2 i 0.00459(4) 0.30620(4) 0.69467(4) 1. 0 d
P3 P5+ 2 i 0.18826(4) 0.03972(4) 0.84784(4) 1. 0 d
O1 O2- 2 i 0.0923(1) 0.7878(1) 0.4899(1) 1. 0 d
O2 O2- 2 i 0.2874(1) 0.0003(1) 0.6982(1) 1. 0 d
O3 O2- 2 i 0.0284(1) 0.1482(1) 0.7830(1) 1. 0 d
O4 O2- 2 i 0.6112(1) 0.3065(1) 0.4134(2) 1. 0 d
O5 O2- 2 i 0.3300(1) 0.9111(1) 0.4062(1) 1. 0 d
O6 O2- 2 i 0.1679(1) 0.3633(1) 0.6783(1) 1. 0 d
O7 O2- 2 i 0.8915(1) 0.4374(1) 0.7791(1) 1. 0 d
O8 O2- 2 i 0.8790(1) 0.1234(1) 0.1367(1) 1. 0 d
O9 O2- 2 i 0.2968(1) 0.1531(2) -0.0058(1) 1. 0 d
N1 N2- 2 i 0.7852(2) 0.8172(2) 0.7122(1) 1. 0 d
N2 N2- 2 i 0.2823(1) 0.3434(1) 0.3994(1) 1. 0 d
N3 N2- 2 i 0.2942(2) 0.6111(2) -0.0106(2) 1. 0 d
N4 N2- 2 i 0.5555(2) 0.3284(2) 0.8907(2) 1. 0 d
H1 H1+ 2 i 0.251(3) 0.095(3) 0.333(3) 1. 0 d
H2 H1+ 2 i 0.750(3) 0.832(3) 0.813(3) 1. 0 d
H3 H1+ 2 i 0.902(3) 0.813(3) 0.735(3) 1. 0 d
H4 H1+ 2 i 0.752(3) 0.569(4) 0.648(3) 1. 0 d
H5 H1+ 2 i 0.608(3) 0.662(3) 0.586(3) 1. 0 d
H6 H1+ 2 i 0.262(3) 0.352(3) 0.492(3) 1. 0 d
H7 H1+ 2 i 0.226(3) 0.575(3) 0.049(3) 1. 0 d
H8 H1+ 2 i 0.239(3) 0.706(3) 0.940(3) 1. 0 d
H9 H1+ 2 i 0.331(3) 0.534(3) 0.904(3) 1. 0 d
H10 H1+ 2 i 0.584(3) 0.267(3) 0.807(3) 1. 0 d
H11 H1+ 2 i 0.503(3) 0.270(3) 0.940(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N2- -2.000
H1+ 1.000
|
1007199.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/71/1007199.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007199
loop_
_publ_author_name
'Rzaigui, M'
'Averbuch-Pouchot, M'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XIX. Structure of barium
cyclo-hexaphosphate octahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 241
_journal_page_last 243
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Ba3 (P6 O18) (H2 O)8'
_chemical_formula_sum 'Ba3 H16 O26 P6'
_chemical_name_systematic 'Barium cyclo-hexaphosphate octahydrate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 119.56(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 20.98(2)
_cell_length_b 7.227(3)
_cell_length_c 17.44(1)
_cell_volume 2300.1
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H16 Ba3 O26 P6'
_cod_database_code 1007199
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 f 0.29249(2) 0.89119(5) 0.71863(2) 1. 0 d
Ba2 Ba2+ 4 e 0. 0.26714(8) 0.75 1. 0 d
P1 P5+ 8 f 0.12812(8) 0.8848(2) 0.7833(1) 1. 0 d
P2 P5+ 8 f 0.46599(8) 0.8279(3) 0.3701(1) 1. 0 d
P3 P5+ 8 f 0.37650(8) 0.1503(2) 0.5828(1) 1. 0 d
O1 O2- 8 f 0.3733(3) 0.3394(7) 0.6286(3) 1. 0 d
O2 O2- 8 f 0.3130(2) 0.2796(7) 0.7222(3) 1. 0 d
O3 O2- 8 f 0.3743(3) 0.5911(7) 0.7222(3) 1. 0 d
O4 O2- 8 f 0.4431(3) -0.0167(7) 0.8343(3) 1. 0 d
O5 O2- 8 f 0.4351(3) 0.2565(9) 0.9222(3) 1. 0 d
O6 O2- 8 f 0.4472(2) 0.8127(8) 0.0725(3) 1. 0 d
O7 O2- 8 f 0.3873(3) 0.0068(7) 0.1425(3) 1. 0 d
O8 O2- 8 f 0.3138(3) 0.1509(8) 0.4908(3) 1. 0 d
O9 O2- 8 f 0.4513(2) 0.3101(7) 0.7903(3) 1. 0 d
O10 O2- 8 f 0.1979(2) 0.5914(8) 0.6366(3) 1. 2 d
O11 O2- 8 f 0.2206(3) 0.1019(9) 0.0265(4) 1. 2 d
O12 O2- 8 f 0.1658(3) 0.8670(9) 0.1343(4) 1. 2 d
O13 O2- 8 f 0.4432(4) 0.361(1) 0.0767(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007200.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007200
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of nonasilver sodium cyclooctaphosphate dinitrate
tetrahydrate: Ag~9~NaP~8~O~24~(NO~3~)~2~ . 4H~2~O
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1173
_journal_page_last 1176
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Ag9 Na (P8 O24) (N O3)2 (H2 O)4'
_chemical_formula_sum 'Ag9 H8 N2 Na O34 P8'
_chemical_name_systematic
;
Nonasilver sodium cyclo-octaphosphate bis(nitrate) tetrahydrate
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.254(5)
_cell_length_b 7.543(1)
_cell_length_c 23.465(5)
_cell_volume 3053.9
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'H8 Ag9 N2 Na O34 P8'
_cod_database_code 1007200
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ag1 Ag1+ 8 f 0. 0.3385(1) 0.03390(4) 1. 0 d
Ag2 Ag1+ 16 h 0.21658(5) 0.3718(1) 0.14692(3) 1. 0 d
Ag3 Ag1+ 8 g 0.38723(8) 0.2476(2) 0.25 1. 0 d
Ag4 Ag1+ 8 e 0.3160(1) 0. 0. 0.5 0 d
Na1 Na1+ 8 e 0.3160(1) 0. 0. 0.5 0 d
P1 P5+ 16 h 0.1376(1) 0.0385(3) 0.43819(8) 1. 0 d
P2 P5+ 16 h 0.4160(1) 0.2084(2) 0.38980(7) 1. 0 d
O1 O2- 16 h 0.1192(4) 0.2272(8) 0.0765(2) 1. 0 d
O2 O2- 8 e 0.1012(4) 0. 0. 1. 0 d
O3 O2- 16 h 0.4166(3) 0.4188(7) 0.3990(2) 1. 0 d
O4 O2- 16 h 0.2816(3) 0.4734(9) 0.0650(2) 1. 0 d
O5 O2- 16 h 0.4128(4) 0.1185(8) 0.0533(2) 1. 0 d
O6 O2- 16 h 0.3582(4) 0.1593(8) 0.1541(2) 1. 0 d
O7 O2- 8 f 0.5 0.1843(9) 0.3612(3) 1. 0 d
N1 N5+ 8 g 0.1828(6) 0.152(1) 0.25 1. 0 d
O8 O2- 8 g 0.2096(8) 0.305(2) 0.25 1. 0 d
O9 O2- 16 h 0.1701(5) 0.077(1) 0.2043(3) 1. 0 d
O10 O2- 8 f 0. 0.239(1) 0.1692(4) 1. 2 d
O11 O2- 4 c 0. 0.958(2) 0.25 1. 2 d
O12 O2- 4 c 0. 0.522(2) 0.25 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
N5+ 5.000
H1+ 1.000
|
1007201.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007201
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
(NH~4~)~6~P~6~O~18~.NH~4~X.H~2~O (X=Cl,Br,I). The first examples of
cyclohexaphosphate-halides
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 447
_journal_page_last 459
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '((N H4)6 (P6 O18)) ((N H4) Cl) (H2 O)'
_chemical_formula_sum 'Cl H30 N7 O19 P6'
_chemical_name_systematic
;
Ammonium cyclo-hexaphosphate - ammonium chloride - water (1/1/1)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 101.48(2)
_cell_angle_beta 90.84(3)
_cell_angle_gamma 107.31(2)
_cell_formula_units_Z 2
_cell_length_a 6.738(3)
_cell_length_b 10.101(8)
_cell_length_c 19.33(1)
_cell_volume 1227.1
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'H30 Cl N7 O19 P6'
_cod_database_code 1007201
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 2 i 0.0644(4) 0.2946(2) 0.3605(1) 1. 0 d
N2 N3- 2 i 0.4354(4) 0.7135(3) 0.1413(1) 1. 0 d
N3 N3- 2 i 0.0021(4) 0.8537(3) 0.2722(1) 1. 0 d
N4 N3- 2 i 0.5178(4) 0.2046(4) 0.2258(1) 1. 0 d
N5 N3- 2 i 0.7165(4) 0.5495(3) 0.4099(2) 1. 0 d
N6 N3- 2 i 0.8159(4) 0.4533(3) 0.0797(2) 1. 0 d
N7 N3- 1 d 0.5 0. 0. 1. 4 d
N8 N3- 1 b 0. 0. 0.5 1. 4 d
P1 P5+ 2 i 0.27970(9) 0.70853(6) 0.45687(3) 1. 0 d
P2 P5+ 2 i 0.51262(9) 0.85868(6) 0.59077(3) 1. 0 d
P3 P5+ 2 i 0.5089(1) 0.85813(7) 0.35311(3) 1. 0 d
P4 P5+ 2 i 0.03196(9) 0.90136(6) 0.85140(3) 1. 0 d
P5 P5+ 2 i 0.7612(1) 0.71340(6) 0.93432(3) 1. 0 d
P6 P5+ 2 i 0.99034(9) 0.82591(6) 0.07175(3) 1. 0 d
O1 O2- 2 i 0.5164(3) 0.1947(2) 0.49296(9) 1. 0 d
O2 O2- 2 i 0.3101(3) 0.7858(2) 0.3916(1) 1. 0 d
O3 O2- 2 i 0.3023(4) 0.5661(2) 0.4363(1) 1. 0 d
O4 O2- 2 i 0.0888(3) 0.7269(2) 0.4892(1) 1. 0 d
O5 O2- 2 i 0.5872(3) 0.0146(2) 0.4008(1) 1. 0 d
O6 O2- 2 i 0.6212(3) 0.2508(2) 0.37474(9) 1. 0 d
O7 O2- 2 i 0.2600(3) 0.0890(2) 0.3897(1) 1. 0 d
O8 O2- 2 i 0.4308(4) 0.8628(3) 0.2820(1) 1. 0 d
O9 O2- 2 i 0.6784(3) 0.7959(2) 0.3620(1) 1. 0 d
O10 O2- 2 i 0.0776(3) -0.0085(2) 0.1028(1) 1. 0 d
O11 O2- 2 i 0.0629(3) 0.1323(2) 0.2218(1) 1. 0 d
O12 O2- 2 i 0.7391(3) 0.0448(2) 0.1354(1) 1. 0 d
O13 O2- 2 i 0.2375(3) 0.4291(2) 0.0579(1) 1. 0 d
O14 O2- 2 i 0.4306(3) 0.2620(2) 0.0913(1) 1. 0 d
O15 O2- 2 i 0.8337(3) 0.8238(2) 0.0083(1) 1. 0 d
O16 O2- 2 i 0.8666(3) 0.7534(2) 0.1240(1) 1. 0 d
O17 O2- 2 i 0.1687(3) 0.7792(2) 0.0443(1) 1. 0 d
O18 O2- 2 i 0.0515(3) 0.2321(2) 0.1129(1) 1. 0 d
O19 O2- 2 i 0.3903(6) 0.4846(4) 0.2486(3) 1. 0 d
Cl1 Cl1- 2 i 0.9213(2) 0.5045(1) 0.25512(6) 1. 0 d
H1 H1+ 2 i 0.148(6) 0.391(4) 0.380(2) 1. 0 d
H2 H1+ 2 i 0.107(7) 0.246(4) 0.379(2) 1. 0 d
H3 H1+ 2 i 0.056(7) 0.259(5) 0.311(2) 1. 0 d
H4 H1+ 2 i 0.948(6) 0.284(4) 0.379(2) 1. 0 d
H5 H1+ 2 i 0.367(6) 0.748(4) 0.110(2) 1. 0 d
H6 H1+ 2 i 0.421(7) 0.749(4) 0.183(2) 1. 0 d
H7 H1+ 2 i 0.372(6) 0.610(4) 0.128(2) 1. 0 d
H8 H1+ 2 i 0.575(7) 0.746(5) 0.129(2) 1. 0 d
H9 H1+ 2 i 0.947(7) 0.816(4) 0.233(2) 1. 0 d
H10 H1+ 2 i 0.900(6) 0.825(4) 0.306(2) 1. 0 d
H11 H1+ 2 i 0.101(7) 0.825(5) 0.274(2) 1. 0 d
H12 H1+ 2 i 0.003(7) 0.958(5) 0.269(3) 1. 0 d
H13 H1+ 2 i 0.571(8) 0.210(5) 0.272(3) 1. 0 d
H14 H1+ 2 i 0.629(9) 0.291(6) 0.232(3) 1. 0 d
H15 H1+ 2 i 0.374(8) 0.175(5) 0.219(3) 1. 0 d
H16 H1+ 2 i 0.571(7) 0.147(5) 0.201(2) 1. 0 d
H17 H1+ 2 i 0.686(7) 0.457(5) 0.402(2) 1. 0 d
H18 H1+ 2 i 0.778(7) 0.542(5) 0.361(2) 1. 0 d
H19 H1+ 2 i 0.588(7) 0.571(5) 0.417(2) 1. 0 d
H20 H1+ 2 i 0.827(7) 0.602(5) 0.436(2) 1. 0 d
H21 H1+ 2 i 0.725(7) 0.390(4) 0.074(2) 1. 0 d
H22 H1+ 2 i 0.941(7) 0.429(5) 0.055(3) 1. 0 d
H23 H1+ 2 i 0.836(8) 0.562(5) 0.089(3) 1. 0 d
H24 H1+ 2 i 0.841(7) 0.463(5) 0.125(2) 1. 0 d
H25 H1+ 2 i 0.471(7) 0.566(5) 0.271(3) 1. 0 d
H26 H1+ 2 i 0.267(7) 0.498(4) 0.252(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
P5+ 5.000
O2- -2.000
Cl1- -1.000
H1+ 1.000
|
1007202.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007202
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
(NH~4~)~6~P~6~O~18~.NH~4~X.H~2~O (X=Cl,Br,I). The first examples of
cyclohexaphosphate-halides
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 447
_journal_page_last 459
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '((N H4)6 (P6 O18)) ((N H4) I) (H2 O)'
_chemical_formula_sum 'H30 I N7 O19 P6'
_chemical_name_systematic
;
Ammonium cyclo-hexaphosphate - ammonium iodide - water (1/1/1)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.86(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.96(1)
_cell_length_b 24.819(9)
_cell_length_c 6.710(6)
_cell_volume 2490.1
_refine_ls_R_factor_all 0.032
_cod_database_code 1007202
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 e 0.5429(2) 0.6286(1) 0.3143(4) 1. 0 d
N2 N3- 4 e 0.0896(2) 0.7713(1) 0.3115(4) 1. 0 d
N3 N3- 4 e 0.8890(2) 0.5303(1) 0.6821(4) 1. 0 d
N4 N3- 4 e 0.9637(2) 0.6221(1) 0.1654(4) 1. 0 d
N5 N3- 4 e 0.9124(2) 0.0201(1) 0.6743(4) 1. 0 d
N6 N3- 4 e 0.3863(2) 0.7810(1) 0.1574(5) 1. 0 d
N7 N3- 4 e 0.2495(2) 0.1234(3) 0.2637(5) 1. 0 d
P1 P5+ 4 e 0.08796(4) 0.11707(3) 0.6870(1) 1. 0 d
P2 P5+ 4 e 0.14907(5) 0.22009(3) 0.8482(1) 1. 0 d
P3 P5+ 4 e 0.32701(5) 0.22983(3) 0.6753(1) 1. 0 d
P4 P5+ 4 e 0.41210(4) 0.13365(3) 0.8390(1) 1. 0 d
P5 P5+ 4 e 0.35413(5) 0.03003(3) 0.6791(1) 1. 0 d
P6 P5+ 4 e 0.17518(5) 0.02025(3) 0.8448(1) 1. 0 d
I1 I1- 4 e 0.75773(1) 0.12469(1) 0.56154(5) 1. 0 d
O1 O2- 4 e 0.1503(2) 0.08303(9) 0.8395(3) 1. 0 d
O2 O2- 4 e 0.1419(2) 0.17224(8) 0.6853(3) 1. 0 d
O3 O2- 4 e 0.5003(1) 0.6244(1) 0.7226(3) 1. 0 d
O4 O2- 4 e 0.0907(2) 0.09415(9) 0.4823(3) 1. 0 d
O5 O2- 4 e 0.2530(1) 0.23374(9) 0.8413(3) 1. 0 d
O6 O2- 4 e 0.8683(2) 0.8007(1) 0.9498(3) 1. 0 d
O7 O2- 4 e 0.4050(2) 0.76551(9) 0.7332(4) 1. 0 d
O8 O2- 4 e 0.7873(2) 0.2606(1) 0.9733(4) 1. 0 d
O9 O2- 4 e 0.0954(2) 0.7620(1) 0.7478(4) 1. 0 d
O10 O2- 4 e 0.1487(2) 0.66683(9) 0.8190(3) 1. 0 d
O11 O2- 4 e 0.5017(1) 0.1253(1) 0.7549(3) 1. 0 d
O12 O2- 4 e 0.9064(1) 0.34296(9) 0.5418(3) 1. 0 d
O13 O2- 4 e 0.6409(1) 0.92188(8) 0.1587(3) 1. 0 d
O14 O2- 4 e 0.1267(2) 0.5507(1) 0.0218(3) 1. 0 d
O15 O2- 4 e 0.9074(2) 0.5150(1) 0.2638(4) 1. 0 d
O16 O2- 4 e 0.7497(1) 0.4833(1) 0.1806(4) 1. 0 d
O17 O2- 4 e 0.2139(2) 0.0107(1) 0.0475(4) 1. 0 d
O18 O2- 4 e 0.5978(1) 0.5122(1) 0.2673(4) 1. 0 d
O19 O2- 4 e 0.7240(7) 0.1242(3) 0.036(1) 1. 2 d
H1 H1+ 4 e 0.003(4) 0.120(3) 0.272(8) 1. 0 d
H2 H1+ 4 e 0.475(3) 0.372(2) 0.556(8) 1. 0 d
H3 H1+ 4 e 0.434(4) 0.337(2) 0.692(9) 1. 0 d
H4 H1+ 4 e 0.926(3) 0.103(2) 0.181(8) 1. 0 d
H5 H1+ 4 e 0.868(4) 0.232(2) 0.733(9) 1. 0 d
H6 H1+ 4 e 0.421(3) 0.304(2) 0.196(7) 1. 0 d
H7 H1+ 4 e 0.400(4) 0.268(2) 0.053(8) 1. 0 d
H8 H1+ 4 e 0.962(4) 0.246(2) 0.716(9) 1. 0 d
H9 H1+ 4 e 0.081(3) 0.441(2) 0.307(8) 1. 0 d
H10 H1+ 4 e 0.103(4) 0.496(2) 0.241(9) 1. 0 d
H11 H1+ 4 e 0.159(4) 0.459(3) 0.315(9) 1. 0 d
H12 H1+ 4 e 0.097(3) 0.482(2) 0.429(7) 1. 0 d
H13 H1+ 4 e -0.005(3) 0.370(2) 0.740(7) 1. 0 d
H14 H1+ 4 e 0.055(3) 0.408(2) 0.810(7) 1. 0 d
H15 H1+ 4 e 0.582(3) 0.144(2) 0.321(7) 1. 0 d
H16 H1+ 4 e 0.017(3) 0.380(2) 0.949(7) 1. 0 d
H17 H1+ 4 e 0.867(4) 0.011(2) 0.756(8) 1. 0 d
H18 H1+ 4 e 0.034(4) -0.002(2) 0.281(8) 1. 0 d
H19 H1+ 4 e 0.920(4) 0.057(2) 0.689(9) 1. 0 d
H20 H1+ 4 e 0.599(4) 0.509(2) 0.948(8) 1. 0 d
H21 H1+ 4 e 0.079(3) 0.308(2) 0.313(7) 1. 0 d
H22 H1+ 4 e 0.604(4) 0.238(2) 0.780(9) 1. 0 d
H23 H1+ 4 e 0.102(3) 0.277(2) 0.464(7) 1. 0 d
H24 H1+ 4 e 0.662(4) 0.207(3) 0.83(1) 1. 0 d
H25 H1+ 4 e 0.704(5) 0.356(3) 0.72(1) 1. 0 d
H26 H1+ 4 e 0.290(4) 0.132(3) 0.197(8) 1. 0 d
H27 H1+ 4 e 0.758(3) 0.354(2) 0.802(8) 1. 0 d
H28 H1+ 4 e 0.740(4) 0.418(3) 0.694(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
P5+ 5.000
I1- -1.000
O2- -2.000
H1+ 1.000
|
1007203.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007203
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
(Tris)guanidinium cyclotriphosphate and (tetra)guanidinium
cyclotetraphosphate: two new examples of organic-cation
cyclophosphates
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 471
_journal_page_last 482
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(C (N H2)3)3 (P3 O9) (H2 O)2'
_chemical_formula_sum 'C3 H22 N9 O11 P3'
_chemical_name_systematic
;
Tris(guanidinium) cyclo-triphosphate dihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 97.49(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.140(8)
_cell_length_b 15.183(8)
_cell_length_c 10.706(5)
_cell_volume 1956.5
_refine_ls_R_factor_all 0.04
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'H22 N9 O11 P3'
to 'C3 H22 N9 O11 P3'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1007203
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0.36121(8) 0.04409(6) 0.23861(8) 1. 0 d
P2 P5+ 4 e 0.19964(8) 0.11429(6) 0.38697(8) 1. 0 d
P3 P5+ 4 e 0.16162(8) 0.13082(6) 0.11956(8) 1. 0 d
O1 O2- 4 e 0.3867(2) -0.0510(2) 0.2549(2) 1. 0 d
O2 O2- 4 e 0.4446(2) 0.1053(2) 0.1994(2) 1. 0 d
O3 O2- 4 e 0.3215(2) 0.0803(2) 0.3670(2) 1. 0 d
O4 O2- 4 e 0.1676(2) 0.1706(2) 0.2595(2) 1. 0 d
O5 O2- 4 e 0.1239(2) 0.0381(2) 0.3871(2) 1. 0 d
O6 O2- 4 e 0.2131(2) 0.1767(2) 0.4933(2) 1. 0 d
O7 O2- 4 e 0.2475(2) 0.0502(2) 0.1420(2) 1. 0 d
O8 O2- 4 e 0.7060(2) 0.3020(2) 0.5392(2) 1. 0 d
O9 O2- 4 e 0.5508(2) 0.4060(2) 0.5781(2) 1. 0 d
O10 O2- 4 e 0.6538(3) 0.1464(2) 0.9694(3) 1. 0 d
O11 O2- 4 e 0.6631(4) 0.1234(2) 0.5184(3) 1. 0 d
C1 C4+ 4 e 0.8530(3) 0.3439(3) 0.2876(3) 1. 0 d
C2 C4+ 4 e 0.8008(3) 0.0695(3) 0.2609(4) 1. 0 d
C3 C4+ 4 e 0.9477(3) 0.1711(3) 0.7741(4) 1. 0 d
N1 N3- 4 e 0.9092(3) 0.3507(3) 0.1907(3) 1. 0 d
N2 N3- 4 e 0.9030(3) 0.3582(3) 0.4027(3) 1. 0 d
N3 N3- 4 e 0.2479(3) 0.1788(3) 0.7692(3) 1. 0 d
N4 N3- 4 e 0.8328(3) 0.0817(3) 0.1500(3) 1. 0 d
N5 N3- 4 e 0.3750(3) 0.4437(3) 0.8611(3) 1. 0 d
N6 N3- 4 e 0.1944(3) 0.4304(3) 0.7728(3) 1. 0 d
N7 N3- 4 e 0.4531(3) 0.4103(2) 0.3157(4) 1. 0 d
N8 N3- 4 e 0.9051(4) 0.1877(3) 0.6584(4) 1. 0 d
N9 N3- 4 e 0.4877(3) 0.2650(2) 0.3470(4) 1. 0 d
H1 H1+ 4 e 0.679(4) 0.197(3) 0.972(4) 1. 0 d
H2 H1+ 4 e 0.655(4) 0.130(3) 0.907(4) 1. 0 d
H3 H1+ 4 e 0.670(4) 0.179(3) 0.527(4) 1. 0 d
H4 H1+ 4 e 0.649(4) 0.106(3) 0.572(4) 1. 0 d
H5 H1+ 4 e 0.971(4) 0.380(3) 0.198(4) 1. 0 d
H6 H1+ 4 e 0.871(3) 0.343(3) 0.120(4) 1. 0 d
H7 H1+ 4 e 0.362(4) 0.146(3) 0.953(4) 1. 0 d
H8 H1+ 4 e 0.468(3) 0.131(3) 0.908(4) 1. 0 d
H9 H1+ 4 e 0.209(4) 0.180(3) 0.704(4) 1. 0 d
H10 H1+ 4 e 0.217(4) 0.188(3) 0.833(4) 1. 0 d
H11 H1+ 4 e 0.901(3) 0.079(3) 0.144(4) 1. 0 d
H12 H1+ 4 e 0.288(3) 0.402(3) 0.588(4) 1. 0 d
H13 H1+ 4 e 0.937(4) 0.050(3) 0.351(4) 1. 0 d
H14 H1+ 4 e 0.853(3) 0.040(3) 0.427(4) 1. 0 d
H15 H1+ 4 e 0.649(4) 0.074(3) 0.206(4) 1. 0 d
H16 H1+ 4 e 0.178(4) 0.426(3) 0.840(4) 1. 0 d
H17 H1+ 4 e 0.929(3) 0.057(3) 0.765(4) 1. 0 d
H18 H1+ 4 e 0.968(3) 0.082(3) 0.892(4) 1. 0 d
H19 H1+ 4 e 0.905(4) 0.236(4) 0.646(5) 1. 0 d
H20 H1+ 4 e 0.881(4) 0.152(3) 0.621(4) 1. 0 d
H21 H1+ 4 e 0.482(3) 0.217(3) 0.315(4) 1. 0 d
H22 H1+ 4 e 0.514(3) 0.279(3) 0.417(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
H1+ 1.000
|
1007204.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007204
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
(Tris)guanidinium cyclotriphosphate and (tetra)guanidinium
cyclotetraphosphate: two new examples of organic-cation
cyclophosphates
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 471
_journal_page_last 482
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(C (N H2)3)4 (P4 O12) (H2 O)4'
_chemical_formula_sum 'C4 H32 N12 O16 P4'
_chemical_name_systematic
;
Tetrakis(guanidinium) cyclo-tetraphosphate tetrahydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 103.86(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.634(1)
_cell_length_b 18.112(8)
_cell_length_c 7.292(3)
_cell_volume 1235.3
_refine_ls_R_factor_all 0.052
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'H32 N12 O16 P4'
to 'C4 H32 N12 O16 P4'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1007204
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0.01465(9) 0.11561(5) 0.9095(1) 1. 0 d
P2 P5+ 4 e 0.84111(9) 0.02635(5) 0.1033(1) 1. 0 d
O1 O2- 4 e 0.3991(3) 0.3504(1) 0.7618(4) 1. 0 d
O2 O2- 4 e 0.8578(3) 0.8400(2) 0.0140(4) 1. 0 d
O3 O2- 4 e 0.0469(3) 0.9111(1) 0.9177(4) 1. 0 d
O4 O2- 4 e 0.0535(3) 0.0405(1) 0.8188(3) 1. 0 d
O5 O2- 4 e 0.7518(3) 0.5074(1) 0.0844(4) 1. 0 d
O6 O2- 4 e 0.7229(3) 0.5491(2) 0.7420(4) 1. 0 d
O7 O2- 4 e 0.7704(3) 0.9572(2) 0.5571(4) 1. 0 d
O8 O2- 4 e 0.4405(4) 0.6699(2) 0.5283(4) 1. 0 d
C1 C4+ 4 e 0.4980(4) 0.8430(2) 0.2687(5) 1. 0 d
C2 C4+ 4 e -0.0057(4) 0.6666(2) 0.7653(5) 1. 0 d
N1 N3- 4 e 0.1213(3) 0.3101(2) 0.8207(5) 1. 0 d
N2 N3- 4 e 0.4956(4) 0.9117(2) 0.3247(5) 1. 0 d
N3 N3- 4 e 0.3806(3) 0.1941(2) 0.6972(5) 1. 0 d
N4 N3- 4 e 0.8634(3) 0.6865(2) 0.6759(5) 1. 0 d
N5 N3- 4 e 0.9013(4) 0.2861(2) 0.2151(6) 1. 0 d
N6 N3- 4 e -0.0161(4) 0.4005(2) 0.1641(6) 1. 0 d
H1 H1+ 4 e 0.200(5) 0.331(3) 0.813(7) 1. 0 d
H2 H1+ 4 e 0.119(5) 0.269(3) 0.844(7) 1. 0 d
H3 H1+ 4 e 0.085(5) 0.440(3) 0.712(7) 1. 0 d
H4 H1+ 4 e 0.446(5) 0.067(3) 0.631(7) 1. 0 d
H5 H1+ 4 e 0.616(5) 0.760(3) 0.282(7) 1. 0 d
H6 H1+ 4 e 0.801(5) 0.328(3) 0.656(7) 1. 0 d
H7 H1+ 4 e 0.357(5) 0.784(3) 0.632(7) 1. 0 d
H8 H1+ 4 e 0.708(5) 0.156(3) 0.339(7) 1. 0 d
H9 H1+ 4 e 0.924(5) 0.248(3) 0.268(7) 1. 0 d
H10 H1+ 4 e 0.159(5) 0.695(3) 0.800(7) 1. 0 d
H11 H1+ 4 e 0.590(5) 0.918(3) 0.862(7) 1. 0 d
H12 H1+ 4 e 0.445(5) 0.928(3) 0.825(7) 1. 0 d
H13 H1+ 4 e 0.294(5) 0.505(3) 0.473(7) 1. 0 d
H14 H1+ 4 e 0.232(6) 0.015(4) 0.378(8) 1. 0 d
H15 H1+ 4 e -0.004(5) 0.840(3) 0.461(7) 1. 0 d
H16 H1+ 4 e 0.082(6) 0.137(4) 0.437(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
H1+ 1.000
|
1007205.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007205
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of diammonium-dihydrogeno-diphosphate:
(NH~4~)~2~H~2~P~2~O~7~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 191
_journal_page_last 198
_journal_volume 29
_journal_year 1992
_chemical_formula_structural '(N H4)2 (H2 P2 O7)'
_chemical_formula_sum 'H10 N2 O7 P2'
_chemical_name_systematic 'Diammonium dihydrogendiphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 108.40(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.058(7)
_cell_length_b 11.199(8)
_cell_length_c 7.764(6)
_cell_volume 747.3
_refine_ls_R_factor_all 0.036
_cod_database_code 1007205
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0166(2) -0.0019(3) 0.0082(2) 0.0160(3) -0.0026(3) 0.0181(3)
P2 0.0136(2) 0.0002(2) 0.0056(2) 0.0130(3) -0.0003(3) 0.0178(3)
O1 0.0204(8) 0.0048(8) 0.0086(6) 0.026(1) -0.0010(8) 0.0198(8)
O2 0.0163(8) -0.0047(8) 0.0116(7) 0.024(1) -0.0078(9) 0.035(1)
O3 0.0212(8) -0.0074(9) 0.0139(6) 0.037(1) -0.0140(9) 0.0261(9)
O4 0.033(1) 0.0004(9) 0.0125(8) 0.018(1) 0.0031(9) 0.028(1)
O5 0.0151(8) -0.0043(8) 0.0103(7) 0.023(1) -0.0027(9) 0.030(1)
O6 0.0172(9) 0.0012(8) 0.0024(8) 0.0198(9) 0.0070(9) 0.030(1)
O7 0.0267(9) -0.0004(8) 0.0084(8) 0.0138(9) -0.0021(7) 0.022(1)
N1 0.025(1) -0.001(1) 0.0110(9) 0.019(1) .000(1) 0.031(1)
N2 0.032(1) 0.002(1) 0.008(1) 0.019(1) .000(1) 0.022(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0.70704(8) 0.02085(7) 0.7665(1) 1. 0 d
P2 P5+ 4 e 0.79628(8) 0.00622(7) 0.1696(1) 1. 0 d
O1 O2- 4 e 0.8140(2) 0.0141(2) 0.9714(3) 1. 0 d
O2 O2- 4 e 0.5568(2) -0.0559(2) 0.7287(3) 1. 0 d
O3 O2- 4 e 0.7983(2) -0.0287(2) 0.6509(3) 1. 0 d
O4 O2- 4 e 0.6758(3) 0.1517(2) 0.7582(3) 1. 0 d
O5 O2- 4 e 0.6488(2) -0.0535(2) 0.1727(3) 1. 0 d
O6 O2- 4 e 0.9387(2) -0.0660(2) 0.2898(3) 1. 0 d
O7 O2- 4 e 0.8089(3) 0.1373(2) 0.2107(3) 1. 0 d
N1 N3- 4 e -0.0112(3) 0.7502(3) 0.9678(4) 1. 0 d
N2 N3- 4 e 0.1499(3) 0.7318(2) 0.4588(4) 1. 0 d
H1 H1+ 4 e 0.049(6) 0.690(5) 0.039(7) 1. 0 d
H2 H1+ 4 e 0.537(6) 0.718(5) 0.899(7) 1. 0 d
H3 H1+ 4 e 0.533(6) 0.302(5) 0.958(7) 1. 0 d
H4 H1+ 4 e 0.398(6) 0.780(5) 0.907(7) 1. 0 d
H5 H1+ 4 e 0.300(6) 0.167(5) 0.500(7) 1. 0 d
H6 H1+ 4 e 0.446(6) 0.214(5) 0.609(7) 1. 0 d
H7 H1+ 4 e 0.148(6) 0.788(5) 0.548(7) 1. 0 d
H8 H1+ 4 e 0.200(6) 0.754(5) 0.403(7) 1. 0 d
H9 H1+ 4 e 0.009(6) 0.520(5) 0.748(7) 1. 0 d
H10 H1+ 4 e 0.027(6) 0.967(5) 0.323(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007206.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007206
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure of Disodium Strontium Tetrametaphosphate Hexahydrate, Sr
Na~2~ P~4~ O~12~ (H~2~ O)~6~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 812
_journal_page_last 813
_journal_volume 39
_journal_year 1983
_chemical_formula_structural 'Na2 Sr (P4 O12) (H2 O)6'
_chemical_formula_sum 'H12 Na2 O18 P4 Sr'
_chemical_name_systematic
;
Disodium strontium cyclo-tetraphosphate hexahydrate
;
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I -2 2'
_symmetry_space_group_name_H-M 'I 2 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.332(5)
_cell_length_b 7.663(5)
_cell_length_c 14.408(8)
_cell_volume 809.5
_refine_ls_R_factor_all 0.033
_cod_database_code 1007206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,-z
x,-y,z
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 b 0. 0. 0.5 1. 0 d
P1 P5+ 8 e 0.8494(2) 0.1953(2) 0.10311(8) 1. 0 d
Na1 Na1+ 4 d 0.1175(5) 0. 0.2636(2) 1. 0 d
O1 O2- 8 e 0.0072(8) 0.2196(5) 0.1669(2) 1. 0 d
O2 O2- 8 e 0.1871(6) 0.1907(5) 0.3895(3) 1. 0 d
O3 O2- 4 c 0.4326(7) 0.2962(7) 0.5 1. 0 d
O4 O2- 4 d 0.2722(8) 0.5 0.6078(4) 1. 0 d
O5 O2- 4 c 0.3321(11) 0.2049(10) 0. 1. 2 d
O6 O2- 4 d 0.2789(10) 0.5 0.1469(5) 1. 2 d
O7 O2- 4 d 0.3924(12) 0. 0.1790(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
|
1007207.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007207
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of silver-dihydrogeno-diphospate: Ag~2~H~2~P~2~O~7~
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 993
_journal_page_last 999
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'Ag2 (H2 P2 O7)'
_chemical_formula_sum 'Ag2 H2 O7 P2'
_chemical_name_systematic 'Silver dihydrogendiphosphate'
_space_group_IT_number 70
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 27.779(20)
_cell_length_b 12.385(6)
_cell_length_c 7.026(4)
_cell_volume 2417.2
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_original_formula_sum 'H2 Ag2 O7 P2'
_cod_database_code 1007207
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ag1 Ag1+ 32 h 0.42455(2) 0.26780(4) 0.52474(6) 1. 0 d
P1 P5+ 32 h 0.94754(4) 0.01972(9) 0.7169(2) 1. 0 d
O1 O2- 16 e 0.4713(2) 0.125 0.125 1. 0 d
O2 O2- 32 h 0.5079(1) 0.2061(3) 0.5262(6) 1. 0 d
O3 O2- 32 h 0.3311(1) 0.0564(3) 0.3568(5) 1. 0 d
O4 O2- 32 h 0.1664(1) 0.7153(3) -0.07320(5) 1. 0 d
H1 H1+ 16 e 0.012(6) 0.125 0.125 1. 0 d
H2 H1+ 16 f 0.125 0.95(5) 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007208.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007208
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structural characterization of a series of cyclohexaphosphate nitrates:
M~6~P~6~O~18~.MNO~3~.H~2~O. (M=K, NH~4~ and Rb)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1161
_journal_page_last 1172
_journal_volume 29
_journal_year 1992
_chemical_formula_structural 'K7 (P6 O18) (N O3) (H2 O)'
_chemical_formula_sum 'H2 K7 N O22 P6'
_chemical_name_systematic
;
Potassium cyclo-hexaphosphate nitrate hydrate
;
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_equiv_pos_as_xyz x,y,z
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 107.23(6)
_cell_angle_beta 106.37(6)
_cell_angle_gamma 75.88(6)
_cell_formula_units_Z 1
_cell_length_a 9.700(7)
_cell_length_b 9.749(8)
_cell_length_c 6.543(5)
_cell_volume 558.3
_refine_ls_R_factor_all 0.029
_cod_database_code 1007208
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0165(3) -0.0056(2) 0.0040(2) 0.0267(3) 0.0068(2) 0.0211(3)
K2 0.0261(2) -0.0117(2) 0.0125(2) 0.0313(3) -0.0026(2) 0.0309(3)
K3 0.0304(4) -0.0034(3) 0.0033(3) 0.0257(3) 0.0065(3) 0.0227(3)
K4 0.0270(3) 0.0078(3) 0.0161(3) 0.0316(4) 0.0160(3) 0.0338(3)
K5 0.0211(3) -0.0073(2) 0.0033(2) 0.0262(3) 0.0027(3) 0.0200(3)
K6 0.0380(4) 0.0013(3) 0.0062(3) 0.0143(3) 0.0031(2) 0.0204(3)
K7 0.0388(4) -0.0077(3) 0.0217(3) 0.0259(3) 0.0069(3) 0.0364(4)
P1 0.0135(3) -0.0002(2) 0.0029(2) 0.0099(3) 0.0023(2) 0.0131(3)
P2 0.0129(3) -0.0044(2) 0.0027(2) 0.0145(3) 0.0049(2) 0.0136(3)
P3 0.0159(3) -0.0046(2) 0.0007(3) 0.0117(3) 0.0028(2) 0.0148(3)
P4 0.0130(3) -0.0034(2) 0.0007(2) 0.0154(3) 0.0036(2) 0.0121(3)
P5 0.0116(3) -0.0008(2) -0.0008(3) 0.0087(3) 0.0041(2) 0.0212(3)
P6 0.0151(3) -0.0021(3) 0.0066(2) 0.0176(3) 0.0007(3) 0.0153(3)
O1 0.029(1) -0.008(1) -0.0015(9) 0.028(1) 0.0033(9) 0.013(1)
O2 0.018(1) 0.0033(8) -0.0036(8) 0.0180(9) 0.0098(6) 0.0121(8)
O3 0.0086(8) -0.0009(7) 0.0072(8) 0.022(1) 0.0054(9) 0.033(1)
O4 0.027(1) -0.0114(6) -0.0038(8) 0.0088(7) 0.0013(6) 0.0121(9)
O5 0.0099(9) -0.0048(8) -0.001(1) 0.017(1) -0.003(1) 0.038(1)
O6 0.020(1) 0.0018(8) 0.0003(7) 0.0221(8) 0.0197(5) 0.0203(8)
O7 0.0132(9) 0.0035(8) 0.0032(7) 0.026(1) 0.0109(8) 0.0199(9)
O8 0.0190(9) -0.0038(7) 0.0075(8) 0.0063(7) -0.0005(8) 0.033(1)
O9 0.0230(9) -0.0156(8) 0.0077(7) 0.036(1) 0.0052(8) 0.020(1)
O10 0.019(1) -0.0002(9) 0.0012(9) 0.022(1) 0.0100(8) 0.025(1)
O11 0.0229(9) 0.0011(8) 0.0121(7) 0.019(1) 0.0020(7) 0.0136(8)
O12 0.025(1) -0.0063(9) 0.0067(9) 0.026(1) 0.0067(9) 0.026(1)
O13 0.035(1) -0.0056(8) 0.0085(9) 0.0092(8) -0.0021(8) 0.022(1)
O14 0.027(1) -0.0113(9) -0.005(1) 0.023(1) 0.008(1) 0.035(1)
O15 0.026(1) -0.0021(9) 0.0129(9) 0.024(1) 0.0057(9) 0.030(1)
O16 0.022(1) -0.0037(8) 0.0069(8) 0.0234(9) 0.0143(7) 0.026(1)
O17 0.032(1) -0.006(1) 0.0125(9) 0.029(1) -0.003(1) 0.021(1)
O18 0.036(1) -0.010(1) .000(1) 0.028(1) 0.005(1) 0.026(1)
O19 0.062(3) -0.001(2) 0.007(2) 0.033(2) .000(2) 0.037(2)
N1 0.020(1) -0.001(1) 0.004(1) 0.017(1) 0.002(1) 0.026(1)
O20 0.063(2) -0.023(1) 0.007(1) 0.037(1) -0.004(1) 0.014(1)
O21 0.045(2) -0.0014(1) 0.017(1) 0.036(2) -0.002(1) 0.029(1)
O22 0.039(2) -0.017(1) 0.006(1) 0.035(1) 0.005(1) 0.045(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 1 a 0.44970(9) 0.8368(1) 0.7158(1) 1. 0 d
K2 K1+ 1 a 0. 0. 0.5 1. 0 d
K3 K1+ 1 a 0.8474(1) 0.4447(1) 0.7536(2) 1. 0 d
K4 K1+ 1 a 0.7181(1) 0.7281(1) 0.3273(2) 1. 0 d
K5 K1+ 1 a 0.5519(1) 0.1624(1) 0.2862(1) 1. 0 d
K6 K1+ 1 a 0.1560(1) 0.55346(9) 0.2486(2) 1. 0 d
K7 K1+ 1 a 0.2801(1) 0.2685(1) 0.6727(2) 1. 0 d
P1 P5+ 1 a 0.3005(1) 0.91030(9) 0.1788(1) 1. 0 d
P2 P5+ 1 a 0.14247(9) 0.18215(9) 0.0752(1) 1. 0 d
P3 P5+ 1 a 0.8616(1) 0.29646(9) 0.1855(2) 1. 0 d
P4 P5+ 1 a 0.7023(1) 0.0880(1) 0.8232(1) 1. 0 d
P5 P5+ 1 a 0.8619(1) 0.81644 0.9333(2) 1. 0 d
P6 P5+ 1 a 0.1422(1) 0.7007(1) 0.8194(2) 1. 0 d
O1 O2- 1 a 0.2666(3) 0.9715(3) 0.3975(5) 1. 0 d
O2 O2- 1 a 0.2021(3) 0.0110(3) 0.0147(4) 1. 0 d
O3 O2- 1 a 0.4553(3) 0.8915(3) 0.1619(5) 1. 0 d
O4 O2- 1 a 0.2332(3) 0.7626(2) 0.0620(4) 1. 0 d
O5 O2- 1 a 0.2580(3) 0.2596(3) 0.2413(6) 1. 0 d
O6 O2- 1 a 0.0805(3) 0.2247(3) 0.8633(4) 1. 0 d
O7 O2- 1 a 0.0149(3) 0.1849(3) 0.1873(4) 1. 0 d
O8 O2- 1 a 0.8825(3) 0.4435(3) 0.1896(5) 1. 0 d
O9 O2- 1 a 0.7993(3) 0.2725(3) 0.3528(4) 1. 0 d
O10 O2- 1 a 0.7659(3) 0.2364(3) 0.9412(5) 1. 0 d
O11 O2- 1 a 0.7391(3) 0.0339(3) 0.6051(4) 1. 0 d
O12 O2- 1 a 0.5517(3) 0.1136(3) 0.8441(5) 1. 0 d
O13 O2- 1 a 0.7997(3) -0.0115(3) -0.0106(5) 1. 0 d
O14 O2- 1 a 0.7535(4) 0.7385(3) 0.7671(6) 1. 0 d
O15 O2- 1 a 0.9251(3) 0.7767(3) 0.1454(5) 1. 0 d
O16 O2- 1 a -0.0113(3) 0.8118(3) 0.8135(4) 1. 0 d
O17 O2- 1 a 0.2033(4) 0.7241(4) 0.6539(5) 1. 0 d
O18 O2- 1 a 0.1178(4) 0.5542(4) 0.8050(5) 1. 0 d
O19 O2- 1 a 0.4876(5) 0.5983(5) 0.3705(7) 1. 0 d
N1 N5+ 1 a 0.5090(4) 0.4707(4) 0.8239(6) 1. 0 d
O20 O2- 1 a 0.4945(5) 0.3984(4) 0.6223(5) 1. 0 d
O21 O2- 1 a 0.4508(4) 0.4453(4) 0.9527(6) 1. 0 d
O22 O2- 1 a 0.5821(4) 0.5708(4) 0.8880(7) 1. 0 d
H1 H1+ 1 a 0.532(9) 0.534(9) 0.47(1) 1. 0 d
H2 H1+ 1 a 0.45(1) 0.58(1) 0.24(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
N5+ 5.000
H1+ 1.000
|
1007209.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007209
loop_
_publ_author_name
'Schuelke, U'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of sodium cyclooctaphosphate hexahydrate,
Na~8~P~8~O~24~ . 6H~2~O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 213
_journal_page_last 218
_journal_paper_doi 10.1016/0022-4596(92)90090-I
_journal_volume 98
_journal_year 1992
_chemical_formula_structural 'Na8 (P8 O24) (H2 O)6'
_chemical_formula_sum 'H12 Na8 O30 P8'
_chemical_name_systematic 'Octasodium cyclo-octaphosphate hexahydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 104.06(5)
_cell_angle_beta 101.21(5)
_cell_angle_gamma 90.88(5)
_cell_formula_units_Z 1
_cell_length_a 6.622(2)
_cell_length_b 10.031(4)
_cell_length_c 11.250(4)
_cell_volume 709.5
_refine_ls_R_factor_all 0.036
_cod_database_code 1007209
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 2 i 0.5972(2) 0.2260(1) 0.8110(1) 1. 0 d
P2 P5+ 2 i 0.6811(2) 0.3570(1) 0.0881(1) 1. 0 d
P3 P5+ 2 i 0.9672(2) 0.2443(1) 0.2610(1) 1. 0 d
P4 P5+ 2 i 0.7811(2) -0.0188(1) 0.6984(1) 1. 0 d
Na1 Na1+ 2 i 0.2514(4) -0.0269(2) 0.5870(2) 1. 0 d
Na2 Na1+ 2 i 0.0804(3) 0.2855(2) 0.7643(2) 1. 0 d
Na3 Na1+ 2 i 0.4936(3) 0.3408(2) 0.3648(2) 1. 0 d
Na4 Na1+ 2 i 0.1851(3) 0.4392(2) 0.1073(2) 1. 0 d
O1 O2- 2 i 0.2672(6) 0.6684(4) 0.2128(3) 1. 0 d
O2 O2- 2 i 0.4382(5) 0.7324(4) 0.0478(3) 1. 0 d
O3 O2- 2 i 0.2760(5) 0.9088(4) 0.1836(3) 1. 0 d
O4 O2- 2 i 0.6101(6) 0.8144(4) 0.2704(3) 1. 0 d
O5 O2- 2 i 0.8224(6) 0.2379(4) 0.1274(3) 1. 0 d
O6 O2- 2 i 0.8170(6) 0.4718(4) 0.0769(3) 1. 0 d
O7 O2- 2 i 0.5238(6) 0.3848(4) 0.1666(3) 1. 0 d
O8 O2- 2 i 0.1261(6) 0.3614(4) 0.2918(3) 1. 0 d
O9 O2- 2 i 0.8409(5) 0.2343(4) 0.3552(3) 1. 0 d
O10 O2- 2 i 0.0684(6) 0.1013(4) 0.2168(3) 1. 0 d
O11 O2- 2 i 0.0933(6) 0.9485(4) 0.3683(3) 1. 0 d
O12 O2- 2 i 0.4045(6) 0.1065(4) 0.3743(4) 1. 0 d
O13 O2- 2 i 0.8598(6) 0.7896(5) 0.0390(4) 1. 0 d
O14 O2- 2 i 0.9666(7) 0.6119(4) 0.4026(4) 1. 0 d
O15 O2- 2 i 0.5369(8) 0.5917(5) 0.4235(4) 1. 0 d
H1 H1+ 2 i 0.06(1) 0.144(8) 0.960(7) 1. 0 d
H2 H1+ 2 i 0.25(2) 0.18(1) -0.017(9) 1. 0 d
H3 H1+ 2 i 0.02(2) 0.65(1) 0.490(9) 1. 0 d
H4 H1+ 2 i 0.03(1) 0.554(7) 0.380(6) 1. 0 d
H5 H1+ 2 i 0.45(1) 0.612(9) 0.364(8) 1. 0 d
H6 H1+ 2 i 0.62(2) 0.61(1) 0.40(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007210.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007210
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Ammonium cyclo-octaphosphate-telluric acid dihydrate adduct
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 361
_journal_page_last 363
_journal_volume 49
_journal_year 1993
_chemical_formula_structural '((N H4)8 (P8 O24)) ((Te (O H)6) (H2 O)2)'
_chemical_formula_sum 'H42 N8 O32 P8 Te'
_chemical_name_systematic
;
Ammonium cyclo-octaphosphate - telluric acid dihydrate (1/1)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 117.15(4)
_cell_angle_beta 109.72(4)
_cell_angle_gamma 90.54(4)
_cell_formula_units_Z 2
_cell_length_a 15.146(6)
_cell_length_b 11.049(6)
_cell_length_c 12.189(6)
_cell_volume 1675.8
_refine_ls_R_factor_all 0.031
_cod_database_code 1007210
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 2 i 0.25287(2) 0.24049(3) 0.23927(2) 1. 0 d
P1 P5+ 2 i 0.88347(6) 0.17593(8) 0.74808(7) 1. 0 d
P2 P5+ 2 i 0.94176(6) 0.92558(9) 0.25150(8) 1. 0 d
P3 P5+ 2 i 0.95336(6) 0.22344(9) 0.41665(8) 1. 0 d
P4 P5+ 2 i 0.19383(6) 0.75656(9) 0.47118(8) 1. 0 d
P5 P5+ 2 i 0.45265(6) 0.71825(9) 0.92356(8) 1. 0 d
P6 P5+ 2 i 0.70275(6) 0.27937(9) 0.97998(2) 1. 0 d
P7 P5+ 2 i 0.38639(6) 0.67924(8) 0.25312(7) 1. 0 d
P8 P5+ 2 i 0.44203(6) 0.43079(8) 0.73610(7) 1. 0 d
O1 O2- 2 i 0.3590(2) 0.3856(3) 0.3120(2) 1. 0 d
O2 O2- 2 i 0.1652(2) 0.3648(3) 0.2498(3) 1. 0 d
O3 O2- 2 i 0.2294(2) 0.2064(3) 0.0624(2) 1. 0 d
O4 O2- 2 i 0.8528(2) -0.0957(3) 0.8307(2) 1. 0 d
O5 O2- 2 i 0.6585(2) 0.8831(3) 0.7724(3) 1. 0 d
O6 O2- 2 i 0.7241(2) 0.7275(3) 0.5851(2) 1. 0 d
O7 O2- 2 i 0.0777(2) 0.7262(3) 0.1071(2) 1. 0 d
O8 O2- 2 i 0.8153(2) 0.0467(3) 0.6932(3) 1. 0 d
O9 O2- 2 i 0.9691(2) 0.1356(3) 0.6975(2) 1. 0 d
O10 O2- 2 i 0.1620(2) 0.7370(2) 0.3243(2) 1. 0 d
O11 O2- 2 i -0.0606(2) -0.0610(3) 0.1349(2) 1. 0 d
O12 O2- 2 i 0.8567(3) 0.8499(5) 0.2405(3) 1. 0 d
O13 O2- 2 i 0.9687(3) 0.0711(3) 0.3816(3) 1. 0 d
O14 O2- 2 i 0.9499(3) 0.6893(4) 0.5128(4) 1. 0 d
O15 O2- 2 i 0.8838(2) 0.2274(3) 0.2995(2) 1. 0 d
O16 O2- 2 i 0.0878(2) 0.7365(3) 0.4713(3) 1. 0 d
O17 O2- 2 i 0.7674(2) 0.3668(3) 0.5325(2) 1. 0 d
O18 O2- 2 i 0.7511(3) 0.1042(3) 0.4269(3) 1. 0 d
O19 O2- 2 i 0.3839(2) 0.6699(3) -0.0231(2) 1. 0 d
O20 O2- 2 i 0.4926(2) 0.5786(2) 0.8650(2) 1. 0 d
O21 O2- 2 i 0.5358(2) 0.8212(3) 0.0391(3) 1. 0 d
O22 O2- 2 i 0.3949(2) 0.7431(3) 0.8143(2) 1. 0 d
O23 O2- 2 i 0.6573(2) 0.2395(2) 0.8254(2) 1. 0 d
O24 O2- 2 i 0.7232(2) 0.1509(3) 0.9832(2) 1. 0 d
O25 O2- 2 i 0.2210(2) 0.5937(4) 0.9432(3) 1. 0 d
O26 O2- 2 i 0.5153(2) 0.3395(2) 0.7726(2) 1. 0 d
O27 O2- 2 i 0.5905(2) 0.2228(3) 0.6042(2) 1. 0 d
O28 O2- 2 i 0.6735(2) 0.4599(3) 0.8111(2) 1. 0 d
O29 O2- 2 i 0.5583(2) 0.5671(3) 0.3848(2) 1. 0 d
O30 O2- 2 i 0.3492(2) 0.3830(3) 0.7343(2) 1. 0 d
O31 O2- 2 i 0.4474(3) 0.0114(5) 0.6797(3) 1. 0 d
O32 O2- 2 i 0.9697(3) 0.4980(5) 0.1931(4) 1. 0 d
N1 N3- 2 i 0.3952(3) 0.0482(4) 0.4397(4) 1. 0 d
N2 N3- 2 i 0.1134(3) 0.4554(4) 0.0508(3) 1. 0 d
N3 N3- 2 i 0.1923(3) 0.1621(4) 0.5598(3) 1. 0 d
N4 N3- 2 i 0.6878(2) 0.6619(3) 0.0712(3) 1. 0 d
N5 N3- 2 i 0.5505(3) 0.3203(4) 0.4119(3) 1. 0 d
N6 N3- 2 i 0.6953(3) 0.0292(4) 0.1378(3) 1. 0 d
N7 N3- 2 i 0.0465(3) 0.8182(4) 0.9089(3) 1. 0 d
N8 N3- 2 i 0.1983(3) 0.5328(4) 0.6332(3) 1. 0 d
H1 H1+ 2 i 0.647(4) 0.572(6) 0.727(5) 1. 0 d
H2 H1+ 2 i 0.183(5) 0.441(6) 0.315(6) 1. 0 d
H3 H1+ 2 i 0.817(4) 0.840(6) 0.989(5) 1. 0 d
H4 H1+ 2 i 0.161(4) 0.051(6) 0.212(5) 1. 0 d
H5 H1+ 2 i 0.685(4) 0.959(6) 0.839(5) 1. 0 d
H6 H1+ 2 i 0.324(4) 0.332(6) 0.468(5) 1. 0 d
H7 H1+ 2 i 0.615(4) 0.025(6) 0.355(5) 1. 0 d
H8 H1+ 2 i 0.545(4) 0.931(6) 0.242(6) 1. 0 d
H9 H1+ 2 i 0.090(4) 0.511(6) 0.838(5) 1. 0 d
H10 H1+ 2 i 0.025(5) 0.466(7) 0.732(6) 1. 0 d
H11 H1+ 2 i 0.620(6) 0.032(8) 0.580(7) 1. 0 d
H12 H1+ 2 i 0.431(5) 0.110(7) 0.508(6) 1. 0 d
H13 H1+ 2 i 0.365(5) 0.074(7) 0.410(6) 1. 0 d
H14 H1+ 2 i 0.575(5) 0.978(7) 0.625(6) 1. 0 d
H15 H1+ 2 i 0.109(5) 0.529(7) 0.077(7) 1. 0 d
H16 H1+ 2 i 0.161(6) 0.449(9) 0.083(8) 1. 0 d
H17 H1+ 2 i 0.933(5) 0.610(7) 0.022(6) 1. 0 d
H18 H1+ 2 i 0.910(5) 0.538(7) 0.899(6) 1. 0 d
H19 H1+ 2 i 0.249(4) 0.221(6) 0.609(5) 1. 0 d
H20 H1+ 2 i 0.198(4) 0.089(6) 0.492(5) 1. 0 d
H21 H1+ 2 i 0.823(4) 0.869(6) 0.394(5) 1. 0 d
H22 H1+ 2 i 0.148(5) 0.201(6) 0.536(6) 1. 0 d
H23 H1+ 2 i 0.323(4) 0.384(6) 0.890(6) 1. 0 d
H24 H1+ 2 i 0.744(4) 0.719(6) 0.120(5) 1. 0 d
H25 H1+ 2 i 0.682(4) 0.598(5) 0.990(5) 1. 0 d
H26 H1+ 2 i 0.645(4) 0.708(6) 0.071(5) 1. 0 d
H27 H1+ 2 i 0.410(5) 0.680(7) 0.546(6) 1. 0 d
H28 H1+ 2 i 0.553(7) 0.413(9) 0.403(8) 1. 0 d
H29 H1+ 2 i 0.466(5) 0.663(7) 0.518(6) 1. 0 d
H30 H1+ 2 i 0.465(5) 0.736(7) 0.649(6) 1. 0 d
H31 H1+ 2 i 0.355(4) 0.042(6) 0.913(5) 1. 0 d
H32 H1+ 2 i 0.266(6) 0.961(8) 0.899(7) 1. 0 d
H33 H1+ 2 i 0.676(5) 0.102(7) 0.156(7) 1. 0 d
H34 H1+ 2 i 0.274(5) 0.974(7) 0.800(6) 1. 0 d
H35 H1+ 2 i 0.052(6) 0.785(9) 0.958(8) 1. 0 d
H36 H1+ 2 i 0.001(6) 0.810(8) 0.875(7) 1. 0 d
H37 H1+ 2 i 0.072(6) 0.784(8) 0.848(7) 1. 0 d
H38 H1+ 2 i 0.946(5) 0.085(7) 0.066(6) 1. 0 d
H39 H1+ 2 i 0.857(4) 0.552(5) 0.432(5) 1. 0 d
H40 H1+ 2 i 0.179(4) 0.608(6) 0.676(5) 1. 0 d
H41 H1+ 2 i 0.238(4) 0.507(6) 0.673(5) 1. 0 d
H42 H1+ 2 i 0.781(5) 0.447(7) 0.419(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007211.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007211.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007211
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Synthese et structure cristalline du dihydrogenodiphosphate de caesium
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 41
_journal_page_last 46
_journal_volume 316
_journal_year 1993
_chemical_formula_structural 'Cs2 (H2 P2 O7)'
_chemical_formula_sum 'Cs2 H2 O7 P2'
_chemical_name_systematic 'Dicaesium phyllo-dihydrogendiphosphate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.29(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.977(3)
_cell_length_b 9.064(6)
_cell_length_c 11.406(6)
_cell_volume 824.7
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'H2 Cs2 O7 P2'
_cod_database_code 1007211
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.02333(8) -0.0050(1) 0.00066(7) 0.0297(1) -0.0008(1) 0.02219(8)
P1 0.0181(3) 0.0011(3) 0.0011(3) 0.0142(3) 0.0002(3) 0.0163(3)
O1 0.030(1) 0.007(1) -0.005(1) 0.025(1) .000(1) 0.024(1)
O2 0.039(1) 0.005(1) 0.006(1) 0.029(1) -0.002(1) 0.019(1)
O3 0.035(1) -0.004(1) 0.001(1) 0.016(1) -0.006(1) 0.028(1)
O4 0.017(1) 0. 0.007(2) 0.016(2) 0. 0.050(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 8 f 0.50564(3) 0.22636(3) 0.52044(2) 1. 0 d
P1 P5+ 8 f 0.3153(1) 0.5141(1) 0.76304(8) 1. 0 d
O1 O2- 8 f 0.7072(4) 0.1004(4) 0.1929(3) 1. 0 d
O2 O2- 8 f 0.2253(4) 0.9832(4) 0.1103(3) 1. 0 d
O3 O2- 8 f 0.8097(4) 0.8426(3) 0.1969(3) 1. 0 d
O4 O2- 4 e 0. 0.0575(5) 0.25 1. 0 d
H1 H1+ 8 f 0.69(1) 0.20(1) 0.237(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007212.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007212
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Synthese et structure cristalline du dihydrogenodiphosphate de rubidium
hemihydrate: Rb~2~H~2~P~2~O~7~ . 1/2H~2~O
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 469
_journal_page_last 476
_journal_volume 316
_journal_year 1993
_chemical_formula_structural 'Rb2 (H2 P2 O7) (H2 O)0.5'
_chemical_formula_sum 'H3 O7.5 P2 Rb2'
_chemical_name_systematic
;
Dirubidium phyllo-dihydrogendiphosphate hemihydrate
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.568(10)
_cell_length_b 10.545(7)
_cell_length_c 7.773(5)
_cell_volume 1603.9
_refine_ls_R_factor_all 0.037
_cod_database_code 1007212
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 c 0.01421(3) 0.84262(6) 0.25 1. 0 d
Rb2 Rb1+ 4 c 0.22875(4) 0.64913(6) 0.75 1. 0 d
Rb3 Rb1+ 4 c 0.29738(3) 0.17018(7) 0.75 1. 0 d
Rb4 Rb1+ 4 c 0.03346(3) 0.66682(6) 0.75 1. 0 d
P1 P5+ 8 d 0.13860(6) 0.9578(1) 0.9406(1) 1. 0 d
P2 P5+ 8 d 0.13319(6) 0.3623(1) 0.5564(2) 1. 0 d
O1 O2- 8 d 0.4119(2) 0.5379(3) 0.5514(4) 1. 0 d
O2 O2- 8 d 0.1264(2) 0.8203(3) 0.9727(5) 1. 0 d
O3 O2- 8 d 0.2108(2) 0.0037(3) 0.9604(5) 1. 0 d
O4 O2- 4 c 0.6134(2) 0.5041(5) 0.75 1. 0 d
O5 O2- 8 d 0.3786(2) 0.0017(3) 0.0392(5) 1. 0 d
O6 O2- 8 d 0.2052(2) 0.3244(4) 0.4932(9) 1. 0 d
O7 O2- 8 d 0.0825(2) 0.2744(4) 0.4785(7) 1. 0 d
O8 O2- 4 c 0.6183(5) 0.1861(9) 0.75 0.43 0 d
O9 O2- 4 c 0.6594(6) 0.164(1) 0.75 0.57 0 d
O10 O2- 4 c 0.5489(3) 0.9228(6) 0.25 1. 2 d
H1 H1+ 8 d 0.738(5) 0.089(9) 0.01(1) 1. 0 d
H2 H1+ 8 d 0.602(4) 0.378(7) 0.03(1) 1. 0 d
H3 H1+ 8 d -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007213.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007213
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Preparation chimique et etude structurale d'un nouveau triphosphate:
Be~2~RbP~3~O~10~
;
_journal_coden_ASTM CRAMED
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie 2 (1984-1993)
;
_journal_page_first 609
_journal_page_last 614
_journal_volume 316
_journal_year 1993
_chemical_formula_structural 'Be2 Rb (P3 O10)'
_chemical_formula_sum 'Be2 O10 P3 Rb'
_chemical_name_systematic 'Diberyllium rubidium triphosphate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 117.32(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.177(8)
_cell_length_b 8.703(5)
_cell_length_c 8.910(5)
_cell_volume 838.9
_refine_ls_R_factor_all 0.017
_cod_database_code 1007213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Rb1 0.02070(8) 0. 0.00470(6) 0.01546(8) 0. 0.02173(8)
P1 0.00857(9) 0.0006(1) 0.00381(7) 0.0068(1) -0.0004(1) 0.00667(9)
P2 0.0067(1) 0. 0.0042(1) 0.0073(2) 0. 0.0100(2)
Be1 0.0102(5) 0.0017(5) 0.0041(4) 0.0089(6) -0.0004(5) 0.0084(6)
O1 0.0099(3) 0.0013(3) 0.0056(2) 0.0098(3) 0.0028(3) 0.0133(3)
O2 0.0175(3) -0.0039(3) 0.0082(2) 0.0100(4) 0.0005(3) 0.0102(3)
O3 0.0151(3) 0.0016(3) 0.0043(2) 0.0115(4) -0.0018(3) 0.0081(3)
O4 0.0090(3) -0.0020(3) 0.0038(2) 0.0113(4) 0.0010(3) 0.0096(3)
O5 0.0086(3) -0.0016(3) 0.0055(3) 0.0121(4) -0.0047(3) 0.0162(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Rb1 Rb1+ 4 e 0. 0.30010(3) 0.25 1. 0 d
P1 P5+ 8 f 0.18251(3) 0.68555(4) 0.24581(4) 1. 0 d
P2 P5+ 4 e 0. 0.11798(6) 0.75 1. 0 d
Be1 Be2+ 8 f 0.2437(2) 0.4564(2) 0.0620(2) 1. 0 d
O1 O2- 8 f 0.1705(1) 0.4318(1) 0.8617(1) 1. 0 d
O2 O2- 8 f 0.22430(9) 0.3108(1) 0.1636(1) 1. 0 d
O3 O2- 8 f 0.3049(1) 0.1154(1) 0.3996(1) 1. 0 d
O4 O2- 8 f 0.45115(9) 0.2719(1) 0.3478(1) 1. 0 d
O5 O2- 8 f 0.10564(9) 0.9734(1) 0.3764(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
P5+ 5.000
Be2+ 2.000
O2- -2.000
|
1007214.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007214.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007214
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Elaboration and crystal structure of zinc-ammonium cyclohexaphosphate
octahydrate: Zn~2~(NH~4~)~2~P~6~O~18~ . 8H~2~O
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 573
_journal_page_last 581
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Zn2 (N H4)2 (P6 O18) (H2 O)8'
_chemical_formula_sum 'H24 N2 O26 P6 Zn2'
_chemical_name_systematic
;
Dizinc diammonium cyclo-hexaphosphate octahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 104.82(2)
_cell_angle_beta 111.03(2)
_cell_angle_gamma 70.96(2)
_cell_formula_units_Z 1
_cell_length_a 8.717(7)
_cell_length_b 10.297(8)
_cell_length_c 7.409(7)
_cell_volume 579.5
_refine_ls_R_factor_all 0.038
_cod_database_code 1007214
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Zn1 0.0147(2) -0.0047(1) 0.0083(1) 0.0142(2) 0.0017(2) 0.0175(2)
Zn2 0.0168(2) -0.0030(2) 0.0083(2) 0.0155(2) 0.0059(2) 0.0247(2)
N1 0.037(1) -0.014(1) 0.027(1) 0.025(1) -0.004(1) 0.057(2)
P1 0.0132(2) -0.0033(2) 0.0062(2) 0.0130(3) 0.0014(2) 0.0140(3)
P2 0.0110(2) -0.0029(2) 0.0047(2) 0.0120(3) 0.0036(2) 0.0163(3)
P3 0.0123(2) -0.0043(2) 0.0049(2) 0.0151(3) 0.0030(2) 0.0161(3)
O1 0.027(1) -0.0026(8) 0.0101(7) 0.020(1) 0.0002(8) 0.0150(9)
O2 0.0226(8) -0.0068(6) 0.0145(6) 0.0155(9) 0.0008(7) 0.0250(9)
O3 0.0204(8) -0.0012(6) 0.0110(6) 0.0121(8) 0.0044(7) 0.0208(9)
O4 0.0152(8) -0.0054(7) 0.0024(8) 0.0196(9) 0.0103(8) 0.031(1)
O5 0.0211(9) -0.0030(7) 0.0078(7) 0.0142(8) 0.0082(7) 0.026(1)
O6 0.0145(7) -0.0039(6) 0.0090(6) 0.0160(9) 0.0034(7) 0.0235(9)
O7 0.0122(8) -0.0070(7) 0.0041(6) 0.031(1) 0.0053(8) 0.0189(9)
O8 0.029(1) -0.0118(8) 0.0123(8) 0.020(1) -0.0033(9) 0.032(1)
O9 0.0263(9) -0.0118(8) 0.0108(7) 0.039(1) 0.0077(9) 0.022(1)
O10 0.0191(9) -0.0045(7) 0.0061(7) 0.025(1) 0.0087(8) 0.023(1)
O11 0.0188(9) -0.0071(8) 0.0053(8) 0.025(1) 0.0101(9) 0.037(1)
O12 0.045(1) 0.0068(9) 0.0341(8) 0.018(1) 0.0140(9) 0.050(1)
O13 0.080(2) -0.035(1) 0.026(1) 0.040(1) -0.002(1) 0.036(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 1 h 0.5 0.5 0.5 1. 0 d
N1 N3- 2 i 0.7872(4) 0.4200(4) 0.1204(6) 1. 4 d
P1 P5+ 2 i 0.77714(9) 0.06832(8) 0.2986(1) 1. 0 d
P2 P5+ 2 i 0.12168(9) 0.22418(8) 0.8748(1) 1. 0 d
P3 P5+ 2 i 0.4725(1) 0.24384(8) 0.0776(1) 1. 0 d
O1 O2- 2 i 0.7964(3) 0.1233(3) 0.5078(3) 1. 0 d
O2 O2- 2 i 0.8766(3) 0.1057(2) 0.2023(4) 1. 0 d
O3 O2- 2 i 0.1897(3) 0.0961(2) 0.7245(3) 1. 0 d
O4 O2- 2 i 0.5804(3) 0.1067(3) 0.1744(4) 1. 0 d
O5 O2- 2 i 0.0624(3) 0.3492(2) 0.7802(4) 1. 0 d
O6 O2- 2 i 0.0044(3) 0.1904(2) 0.9499(4) 1. 0 d
O7 O2- 2 i 0.2870(3) 0.2341(3) 0.0559(4) 1. 0 d
O8 O2- 2 i 0.5070(3) 0.3687(3) 0.2210(4) 1. 0 d
O9 O2- 2 i 0.4942(3) 0.2277(3) 0.8839(4) 1. 0 d
O10 O2- 2 i 0.2354(3) -0.0055(3) 0.2269(4) 1. 2 d
O11 O2- 2 i 0.2476(3) 0.5117(3) 0.4584(4) 1. 2 d
O12 O2- 2 i 0.5849(4) 0.3377(3) 0.6531(4) 1. 2 d
O13 O2- 2 i 0.1389(5) 0.2912(3) 0.4073(5) 1. 2 d
H1 H1+ 2 i 0.676(9) 0.061(7) 0.82(1) 1. 0 d
H2 H1+ 2 i 0.769(8) 0.039(7) 0.676(9) 1. 0 d
H3 H1+ 2 i 0.225(8) 0.420(7) 0.430(9) 1. 0 d
H4 H1+ 2 i 0.833(8) 0.444(7) 0.64(1) 1. 0 d
H5 H1+ 2 i 0.645(9) 0.261(8) 0.60(1) 1. 0 d
H6 H1+ 2 i 0.523(9) 0.304(7) 0.70(1) 1. 0 d
H7 H1+ 2 i 0.146(9) 0.275(8) 0.51(1) 1. 0 d
H8 H1+ 2 i 0.15(1) 0.20(1) 0.31(1) 1. 0 d
H9 H1+ 2 i 0.86(1) 0.345(9) 0.19(1) 1. 0 d
H10 H1+ 2 i 0.74(1) 0.404(9) 0.98(1) 1. 0 d
H11 H1+ 2 i 0.166(8) 0.507(7) 0.84(1) 1. 0 d
H12 H1+ 2 i 0.68(1) 0.411(9) 0.14(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
N3- -3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007215.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-12 09:31:32 +0300 (Mon, 12 Sep 2016) $
#$Revision: 186518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007215.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007215
loop_
_publ_author_name
'Schuelke, U'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Preparation and crystal structure of ammonium cyclooctaphosphate
trihydrate: (NH~4~)~8~P~8~O~24~ . 3H~2~O
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 374
_journal_page_last 380
_journal_paper_doi 10.1002/zaac.19936190223
_journal_volume 619
_journal_year 1993
_chemical_formula_structural '(N H4)8 (P8 O24) (H2 O)3'
_chemical_formula_sum 'H38 N8 O27 P8'
_chemical_name_systematic 'Octaammonium cyclo-octaphosphate trihydrate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 112.06(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 24.268(14)
_cell_length_b 6.700(3)
_cell_length_c 20.586(13)
_cell_volume 3102.1
_refine_ls_R_factor_all 0.037
_cod_database_code 1007215
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 a 0.3644 0.1546(6) 0.6592 1. 0 d
N2 N3- 4 a 0.0495(2) 0.8131(7) 0.7153(2) 1. 0 d
N3 N3- 4 a 0.1395(2) 0.6541(6) 0.3315(2) 1. 0 d
N4 N3- 4 a 0.4562(2) 0.3020(7) 0.2820(2) 1. 0 d
N5 N3- 4 a 0.4246(2) 0.1904(6) 0.4859(2) 1. 0 d
N6 N3- 4 a 0.0861(2) 0.6735(6) 0.5065(2) 1. 0 d
N7 N3- 4 a 0.2548(2) 0.7330(6) 0.6123(2) 1. 0 d
N8 N3- 4 a 0.2521(2) 0.2833(6) 0.4147(2) 1. 0 d
P1 P5+ 4 a 0.48425(4) 0.1852(2) 0.87037(5) 1. 0 d
P2 P5+ 4 a 0.37228(4) 0.3556(2) 0.86109(5) 1. 0 d
P3 P5+ 4 a 0.31915(4) 0.2125(2) 0.95805(5) 1. 0 d
P4 P5+ 4 a 0.40335(4) 0.6310(2) 0.58983(5) 1. 0 d
P5 P5+ 4 a 0.51571(4) 0.8316(2) 0.62621(5) 1. 0 d
P6 P5+ 4 a 0.12279(4) 0.1327(2) 0.63137(5) 1. 0 d
P7 P5+ 4 a 0.18380(4) 0.2480(2) 0.54069(5) 1. 0 d
P8 P5+ 4 a 0.59712(4) 0.3805(2) 0.90464(5) 1. 0 d
O1 O2- 4 a 0.4788(1) 0.7786(6) 0.2973(1) 1. 0 d
O2 O2- 4 a 0.4745(1) 0.9810(5) 0.8926(2) 1. 0 d
O3 O2- 4 a 0.4442(1) 0.3454(5) 0.8912(2) 1. 0 d
O4 O2- 4 a 0.3475(1) 0.7223(5) 0.2889(1) 1. 0 d
O5 O2- 4 a 0.3566(2) 0.5591(5) 0.8761(2) 1. 0 d
O6 O2- 4 a 0.3596(1) 0.1960(5) 0.9118(1) 1. 0 d
O7 O2- 4 a 0.3268(1) 0.9830(5) 0.4950(2) 1. 0 d
O8 O2- 4 a 0.2598(1) 0.2898(6) 0.9161(2) 1. 0 d
O9 O2- 4 a 0.3528(1) 0.6140(4) 0.5129(1) 1. 0 d
O10 O2- 4 a 0.3788(1) 0.7331(5) 0.6370(1) 1. 0 d
O11 O2- 4 a 0.4293(1) 0.4298(5) 0.6091(2) 1. 0 d
O12 O2- 4 a 0.4498(1) 0.7731(5) 0.5742(1) 1. 0 d
O13 O2- 4 a 0.0230(1) 0.2924(7) 0.7003(2) 1. 0 d
O14 O2- 4 a 0.0292(1) 0.5309(5) 0.6045(2) 1. 0 d
O15 O2- 4 a 0.0524(1) 0.1645(5) 0.6031(1) 1. 0 d
O16 O2- 4 a 0.1506(1) 0.2077(6) 0.7044(2) 1. 0 d
O17 O2- 4 a 0.1342(2) 0.9239(5) 0.6164(2) 1. 0 d
O18 O2- 4 a 0.1400(1) 0.2838(4) 0.5812(1) 1. 0 d
O19 O2- 4 a 0.2392(1) 0.1473(5) 0.5860(2) 1. 0 d
O20 O2- 4 a 0.1866(1) 0.4434(5) 0.5074(2) 1. 0 d
O21 O2- 4 a 0.1472(1) 0.0898(4) 0.4817(1) 1. 0 d
O22 O2- 4 a 0.5733(1) 0.5834(5) 0.8799(2) 1. 0 d
O23 O2- 4 a 0.6205(1) 0.2576(6) 0.8616(2) 1. 0 d
O24 O2- 4 a 0.5486(1) 0.2557(5) 0.9242(1) 1. 0 d
O25 O2- 4 a 0.3337(2) 0.1481(6) 0.2622(2) 1. 0 d
O26 O2- 4 a 0.1950(3) 0.182(1) 0.2747(2) 1. 0 d
O27 O2- 4 a 0.2385(2) 0.4961(7) 0.7193(2) 1. 0 d
H1 H1+ 4 a 0.363(3) 0.18(1) 0.693(4) 1. 0 d
H2 H1+ 4 a 0.376(3) 0.04(1) 0.658(4) 1. 0 d
H3 H1+ 4 a 0.387(3) 0.23(1) 0.644(4) 1. 0 d
H4 H1+ 4 a 0.325(3) 0.17(1) 0.633(4) 1. 0 d
H5 H1+ 4 a 0.084(3) 0.18(1) 0.234(4) 1. 0 d
H6 H1+ 4 a 0.024(4) 0.23(1) 0.236(4) 1. 0 d
H7 H1+ 4 a 0.048(3) 0.73(1) 0.684(4) 1. 0 d
H8 H1+ 4 a 0.049(3) 0.96(1) 0.708(4) 1. 0 d
H9 H1+ 4 a 0.174(3) 0.69(1) 0.351(4) 1. 0 d
H10 H1+ 4 a 0.135(3) 0.68(1) 0.291(3) 1. 0 d
H11 H1+ 4 a 0.115(3) 0.72(1) 0.741(3) 1. 0 d
H12 H1+ 4 a 0.127(3) 0.54(1) 0.338(4) 1. 0 d
H13 H1+ 4 a 0.475(3) 0.70(1) 0.752(4) 1. 0 d
H14 H1+ 4 a 0.460(3) 0.23(1) 0.319(4) 1. 0 d
H15 H1+ 4 a 0.955(3) 0.95(1) 0.293(4) 1. 0 d
H16 H1+ 4 a 0.412(3) 0.73(1) 0.762(4) 1. 0 d
H17 H1+ 4 a 0.401(3) 0.27(1) 0.455(4) 1. 0 d
H18 H1+ 4 a 0.439(3) 0.23(1) 0.525(4) 1. 0 d
H19 H1+ 4 a 0.438(3) 0.10(1) 0.466(3) 1. 0 d
H20 H1+ 4 a 0.389(3) 0.09(1) 0.484(4) 1. 0 d
H21 H1+ 4 a 0.099(3) 0.77(1) 0.541(3) 1. 0 d
H22 H1+ 4 a 0.114(3) 0.59(1) 0.509(4) 1. 0 d
H23 H1+ 4 a 0.061(3) 0.62(1) 0.509(4) 1. 0 d
H24 H1+ 4 a 0.063(3) 0.73(1) 0.468(4) 1. 0 d
H25 H1+ 4 a 0.249(3) 0.69(1) 0.635(3) 1. 0 d
H26 H1+ 4 a 0.236(3) 0.86(1) 0.603(3) 1. 0 d
H27 H1+ 4 a 0.290(3) 0.73(1) 0.617(3) 1. 0 d
H28 H1+ 4 a 0.235(3) 0.67(1) 0.563(4) 1. 0 d
H29 H1+ 4 a 0.272(3) 0.19(1) 0.443(3) 1. 0 d
H30 H1+ 4 a 0.210(4) 0.23(1) 0.399(4) 1. 0 d
H31 H1+ 4 a 0.275(4) 0.37(2) 0.400(4) 1. 0 d
H32 H1+ 4 a 0.237(3) 0.36(1) 0.426(4) 1. 0 d
H33 H1+ 4 a 0.325(3) 0.06(1) 0.279(4) 1. 0 d
H34 H1+ 4 a 0.336(3) 0.23(1) 0.293(4) 1. 0 d
H35 H1+ 4 a 0.190(4) 0.09(1) 0.239(4) 1. 0 d
H36 H1+ 4 a 0.199(3) 0.32(1) 0.250(4) 1. 0 d
H37 H1+ 4 a 0.209(3) 0.38(1) 0.717(4) 1. 0 d
H38 H1+ 4 a 0.273(3) 0.45(1) 0.750(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007216.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007216
loop_
_publ_author_name
'Schuelke, U'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Chemical preparation and crystal structure of an adduct between
potassium cyclooctaphosphate and telluric acid: Te(OH)~6~ .
K~8~P~8~O~24~ . 2H~2~O
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 143
_journal_page_last 152
_journal_volume 204
_journal_year 1993
_chemical_formula_structural 'Te (O H)6 (K8 (P8 O24)) (H2 O)2'
_chemical_formula_sum 'H10 K8 O32 P8 Te'
_chemical_name_systematic
;
Telluric acid - octapotassium cyclo-octaphosphate - water (1/1/2)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 108.72(5)
_cell_angle_beta 100.30(2)
_cell_angle_gamma 66.80(5)
_cell_formula_units_Z 1
_cell_length_a 11.315(9)
_cell_length_b 10.67(1)
_cell_length_c 7.547(3)
_cell_volume 791.7
_refine_ls_R_factor_all 0.028
_cod_database_code 1007216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 1 a 0. 0. 0. 1. 0 d
K1 K1+ 2 i 0.43872(4) 0.89184(4) 0.25603(6) 1. 0 d
K2 K1+ 2 i 0.97620(4) 0.38360(4) 0.08076(6) 1. 0 d
K3 K1+ 2 i 0.35586(4) 0.58668(4) 0.84047(6) 1. 0 d
K4 K1+ 2 i 0.85018(5) 0.91491(5) 0.36957(7) 1. 0 d
P1 P5+ 2 i 0.28028(4) 0.28185(4) 0.43550(6) 1. 0 d
P2 P5+ 2 i 0.13583(4) 0.57864(4) 0.43053(6) 1. 0 d
P3 P5+ 2 i 0.32757(4) 0.67998(4) 0.37264(6) 1. 0 d
P4 P5+ 2 i 0.46645(4) 0.80441(4) 0.70866(6) 1. 0 d
O1 O2- 2 i 0.8625(2) 0.1659(1) 0.9581(2) 1. 0 d
O2 O2- 2 i 0.9751(2) 0.0687(1) 0.2625(2) 1. 0 d
O3 O2- 2 i 0.1156(1) 0.0975(2) 0.0236(2) 1. 0 d
O4 O2- 2 i 0.3283(2) 0.3206(2) 0.6334(2) 1. 0 d
O5 O2- 2 i 0.7579(1) 0.8444(1) 0.6360(2) 1. 0 d
O6 O2- 2 i 0.8396(1) 0.5875(1) 0.6141(2) 1. 0 d
O7 O2- 2 i 0.3798(1) 0.2693(2) 0.2977(2) 1. 0 d
O8 O2- 2 i 0.0327(1) 0.6328(1) 0.2944(2) 1. 0 d
O9 O2- 2 i 0.1220(2) 0.6474(2) 0.6346(2) 1. 0 d
O10 O2- 2 i 0.7269(1) 0.4350(1) 0.6194(2) 1. 0 d
O11 O2- 2 i 0.2217(2) 0.8197(1) 0.3887(2) 1. 0 d
O12 O2- 2 i 0.5928(2) 0.3811(2) 0.7906(2) 1. 0 d
O13 O2- 2 i 0.5803(2) 0.3168(1) 0.4391(2) 1. 0 d
O14 O2- 2 i 0.4219(1) 0.9328(1) 0.6414(2) 1. 0 d
O15 O2- 2 i 0.5618(2) 0.1902(2) 0.1053(2) 1. 0 d
O16 O2- 2 i 0.7776(2) 0.6371(3) 0.0425(3) 1. 0 d
H1 H1+ 2 i 0.160(4) 0.854(5) 0.155(7) 1. 0 d
H2 H1+ 2 i 0.946(4) 0.143(5) 0.281(6) 1. 0 d
H3 H1+ 2 i 0.158(4) 0.113(5) 0.119(6) 1. 0 d
H4 H1+ 2 i 0.242(5) 0.371(5) 0.841(7) 1. 0 d
H5 H1+ 2 i 0.728(5) 0.683(5) 0.961(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007217.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007217.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007217
loop_
_publ_author_name
'Averbuch, - Pouchot M T'
'Durif, A'
'Schuelke, U'
_publ_section_title
;
Guanidinium cyclooctaphosphate dihydrate elaboration and crystal
structure
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 741
_journal_page_last 750
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(C N3 H6)8 (P8 O24) (H2 O)2'
_chemical_formula_sum 'C8 H52 N24 O26 P8'
_chemical_name_systematic
;
Octaguanidinium cyclo-octaphosphate dihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 110.45(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.621(4)
_cell_length_b 20.41(1)
_cell_length_c 9.365(6)
_cell_volume 2260.3
_refine_ls_R_factor_all 0.037
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'H52 N24 O26 P8'
to 'C8 H52 N24 O26 P8'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1007217
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0243(2) 0.0006(2) 0.0059(2) 0.0315(3) -0.0030(2) 0.0199(2)
P2 0.0222(2) 0.0020(2) 0.0050(2) 0.0330(3) -0.0024(2) 0.0200(2)
P3 0.0200(2) -0.0008(2) 0.0052(2) 0.0340(3) 0.0007(2) 0.0267(2)
P4 0.0309(2) -0.0057(2) 0.0091(2) 0.0282(3) -0.0037(2) 0.0256(2)
O1 0.0437(8) 0.0061(8) 0.0113(6) 0.0363(9) -0.0067(7) 0.0272(7)
O2 0.0414(8) -0.0028(8) 0.0155(6) 0.044(1) 0.0059(8) 0.0359(7)
O3 0.0212(5) -0.0034(7) 0.0071(4) 0.0417(9) -0.0022(7) 0.0202(5)
O4 0.0474(9) 0.0073(9) 0.0086(6) 0.055(1) 0.0025(7) 0.0206(6)
O5 0.0311(7) 0.0095(7) 0.0127(6) 0.046(1) -0.0045(8) 0.0370(7)
O6 0.0246(7) -0.0032(7) -0.0014(6) 0.0373(9) -0.0028(8) 0.0370(8)
O7 0.0235(7) 0.0045(8) 0.0042(7) 0.044(1) 0.0014(9) 0.050(1)
O8 0.0383(8) -0.0024(8) 0.0147(6) 0.050(1) 0.0073(8) 0.0337(7)
O9 0.0233(6) -0.0019(7) 0.0041(5) 0.041(1) 0.0005(7) 0.0233(6)
O10 0.0378(8) -0.0133(9) 0.0096(6) 0.074(1) -0.0231(8) 0.0301(7)
O11 0.082(1) 0.007(1) 0.0384(8) 0.032(1) 0.0115(8) 0.059(1)
O12 0.0222(6) -0.0008(7) 0.0033(6) 0.0327(9) -0.0082(7) 0.0408(8)
C1 0.0337(9) -0.0002(9) 0.0088(7) 0.027(1) 0.0041(8) 0.0245(8)
N1 0.0334(9) -0.005(1) 0.0058(8) 0.057(1) 0.003(1) 0.0329(9)
N2 0.0404(9) .000(1) 0.0171(7) 0.061(2) .000(1) 0.0337(9)
N3 0.049(1) 0.001(1) 0.0123(8) 0.051(1) 0.0062(9) 0.0269(8)
C2 0.030(1) 0.002(1) 0.0076(8) 0.036(1) -0.002(1) 0.034(1)
N4 0.045(1) -0.001(1) -0.004(1) 0.034(1) .000(1) 0.049(1)
N5 0.041(1) -0.001(1) -0.001(1) 0.032(1) 0.001(1) 0.053(1)
N6 0.039(1) -0.007(1) .000(1) 0.034(1) 0.008(1) 0.052(1)
C3 0.043(1) -0.004(1) 0.0146(8) 0.036(1) -0.0013(9) 0.0275(9)
N7 0.047(1) 0.005(1) 0.0109(8) 0.074(2) -0.004(1) 0.0250(9)
N8 0.044(1) 0.006(1) -0.0186(8) 0.059(2) 0.009(1) 0.044(1)
N9 0.062(1) -0.003(1) 0.0227(8) 0.085(2) 0.004 0.0281(8)
C4 0.049(1) -0.004(1) 0.0256(9) 0.037(1) -0.012(1) 0.051(1)
N10 0.050(1) -0.007(1) 0.0208(9) 0.057(2) -0.003(1) 0.053(1)
N11 0.044(1) -0.007(1) 0.0219(8) 0.069(2) 0.001(1) 0.049(1)
N12 0.070(1) -0.008(1) 0.0473(9) 0.064(2) -0.006(1) 0.073(1)
O13 0.086(1) -0.021(1) 0.0455(7) 0.061(1) -0.006(1) 0.059(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0.48226(5) 0.08148(3) 0.71678(6) 1. 0 d
P2 P5+ 4 e 0.30231(5) 0.08432(3) 0.42402(6) 1. 0 d
P3 P5+ 4 e 0.83663(5) 0.03412(3) 0.63439(7) 1. 0 d
P4 P5+ 4 e 0.71597(5) 0.11638(3) 0.78504(7) 1. 0 d
O1 O2- 4 e 0.4728(2) 0.14777(9) 0.7762(2) 1. 0 d
O2 O2- 4 e 0.4375(2) 0.0241(1) 0.7727(2) 1. 0 d
O3 O2- 4 e 0.4316(1) 0.08478(9) 0.5323(2) 1. 0 d
O4 O2- 4 e 0.2975(2) 0.0972(1) 0.2667(2) 1. 0 d
O5 O2- 4 e 0.2353(1) 0.1277(1) 0.4876(2) 1. 0 d
O6 O2- 4 e 0.2727(1) 0.00952(9) 0.4438(2) 1. 0 d
O7 O2- 4 e 0.9379(1) -0.0073(1) 0.7030(2) 1. 0 d
O8 O2- 4 e 0.8361(2) 0.0851(1) 0.5215(2) 1. 0 d
O9 O2- 4 e 0.8121(1) 0.06676(9) 0.7760(2) 1. 0 d
O10 O2- 4 e 0.7460(2) 0.1343(1) 0.9474(2) 1. 0 d
O11 O2- 4 e 0.6960(2) 0.1688(1) 0.6698(2) 1. 0 d
O12 O2- 4 e 0.6111(1) 0.06719(9) 0.7360(2) 1. 0 d
C1 C4+ 4 e 0.7791(2) 0.9724(1) 0.0944(2) 1. 0 d
N1 N3- 4 e 0.3263(2) 0.0375(1) -0.0062(3) 1. 0 d
N2 N3- 4 e 0.1369(2) 0.0374(1) 0.9581(2) 1. 0 d
N3 N3- 4 e 0.3036(2) 0.5083(1) 0.7378(2) 1. 0 d
C2 C4+ 4 e 0.5112(2) 0.6939(1) 0.3184(3) 1. 0 d
N4 N3- 4 e 0.5880(2) 0.7351(1) 0.4071(3) 1. 0 d
N5 N3- 4 e 0.9722(2) 0.1304(1) 0.1634(3) 1. 0 d
N6 N3- 4 e 0.9183(2) 0.7824(1) 0.7152(3) 1. 0 d
C3 C4+ 4 e 0.5852(2) 0.1503(1) 0.2199(3) 1. 0 d
N7 N3- 4 e 0.4970(2) 0.8352(2) 0.9095(2) 1. 0 d
N8 N3- 4 e 0.6878(2) 0.1368(1) 0.2236(3) 1. 0 d
N9 N3- 4 e 0.5627(2) 0.1530(2) 0.3490(3) 1. 0 d
C4 C4+ 4 e 0.5899(2) 0.3308(2) 0.2130(3) 1. 0 d
N10 N3- 4 e 0.8010(2) 0.8166(1) 0.2272(3) 1. 0 d
N11 N3- 4 e 0.9506(2) 0.8606(2) 0.4175(3) 1. 0 d
N12 N3- 4 e 0.4785(2) 0.6859(2) 0.7110(3) 1. 0 d
O13 O2- 4 e 0.7756(2) 0.2854(1) 0.5978(2) 1. 0 d
H1 H1+ 4 e 0.340(3) 0.046(2) 0.091(4) 1. 0 d
H2 H1+ 4 e 0.122(3) 0.530(2) 0.544(4) 1. 0 d
H3 H1+ 4 e 0.070(3) 0.020(2) 0.900(4) 1. 0 d
H4 H1+ 4 e 0.349(3) 0.545(2) 0.454(4) 1. 0 d
H5 H1+ 4 e 0.245(3) 0.502(2) 0.772(4) 1. 0 d
H6 H1+ 4 e 0.373(3) 0.502(2) 0.797(4) 1. 0 d
H7 H1+ 4 e 0.158(3) 0.781(2) 0.968(4) 1. 0 d
H8 H1+ 4 e 0.914(3) 0.275(2) 0.112(4) 1. 0 d
H9 H1+ 4 e 0.413(3) 0.381(2) 0.592(4) 1. 0 d
H10 H1+ 4 e 0.021(3) 0.103(2) 0.219(4) 1. 0 d
H11 H1+ 4 e 0.089(3) 0.259(2) 0.288(3) 1. 0 d
H12 H1+ 4 e 0.875(3) 0.817(2) 0.666(4) 1. 0 d
H13 H1+ 4 e 0.492(3) 0.847(2) -0.005(4) 1. 0 d
H14 H1+ 4 e 0.566(3) 0.821(2) 0.910(4) 1. 0 d
H15 H1+ 4 e 0.306(3) 0.865(2) 0.866(4) 1. 0 d
H16 H1+ 4 e 0.262(3) 0.870(2) 0.688(4) 1. 0 d
H17 H1+ 4 e 0.886(3) 0.645(2) 0.071(4) 1. 0 d
H18 H1+ 4 e 0.515(4) 0.864(2) 0.672(5) 1. 0 d
H19 H1+ 4 e 0.769(3) 0.803(2) 0.138(4) 1. 0 d
H20 H1+ 4 e 0.751(3) 0.834(2) 0.266(4) 1. 0 d
H21 H1+ 4 e 0.020(3) 0.876(2) 0.451(4) 1. 0 d
H22 H1+ 4 e 0.596(3) 0.378(2) 0.040(4) 1. 0 d
H23 H1+ 4 e 0.449(3) 0.712(2) 0.641(4) 1. 0 d
H24 H1+ 4 e 0.951(3) 0.187(2) 0.742(4) 1. 0 d
H25 H1+ 4 e 0.753(3) 0.750(2) 0.872(4) 1. 0 d
H26 H1+ 4 e 0.266(3) 0.182(2) 0.155(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
H1+ 1.000
|
1007218.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007218
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Structures of Two New Types of cyclo-Tetraphosphates:
Tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
Calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 212
_journal_page_last 216
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Ca Na2 (P O3)4 (H2 O)5.5'
_chemical_formula_sum 'Ca H11 Na2 O17.5 P4'
_chemical_name_systematic
;
Calcium sodium cyclo-tetraphosphate hydrate (1/2/4/5.5)
;
_space_group_IT_number 28
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 28
_symmetry_space_group_name_Hall 'P 2 -2a'
_symmetry_space_group_name_H-M 'P m a 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 27.88(10)
_cell_length_b 7.536(5)
_cell_length_c 7.378(5)
_cell_volume 1550.1
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'H11 Ca Na2 O17.5 P4'
_cod_database_code 1007218
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 a 0. 0. 0. 1. 0 d
Ca2 Ca2+ 2 c 0.25 0.3718(3) 0.6183(4) 1. 0 d
P1 P5+ 4 d 0.04968(7) 0.2925(3) 0.3414(4) 1. 0 d
P2 P5+ 4 d 0.05558(7) 0.6884(3) 0.3313(3) 1. 0 d
P3 P5+ 4 d 0.19791(8) 0.7170(3) 0.9129(3) 1. 0 d
P4 P5+ 4 d 0.19704(8) 0.4374(3) 0.1889(3) 1. 0 d
Na1 Na1+ 4 d 0.3765(1) 0.0261(6) 0.1048(8) 1. 0 d
Na2 Na1+ 4 d 0.132(1) 0.4781(5) 0.6142(6) 1. 0 d
O1 O2- 4 d 0.4178(2) 0.2602(10) 0.4954(11) 1. 0 d
O2 O2- 4 d 0.4489(2) 0.1711(7) 0.1822(10) 1. 0 d
O3 O2- 4 d 0.4449(2) 0.4871(8) 0.2597(8) 1. 0 d
O4 O2- 4 d 0.0036(2) 0.7030(9) 0.4242(8) 1. 0 d
O5 O2- 4 d 0.0907(2) 0.7105(10) 0.4772(10) 1. 0 d
O6 O2- 4 d 0.4422(2) 0.8007(8) 0.1671(10) 1. 0 d
O7 O2- 4 d 0.1986(2) 0.5699(9) 0.7773(11) 1. 0 d
O8 O2- 4 d 0.3354(2) 0.8656(9) 0.8931(10) 1. 0 d
O9 O2- 4 d 0.3369(2) 0.3150(9) 0.0967(11) 1. 0 d
O10 O2- 4 d 0.1954(2) 0.4532(9) 0.3878(8) 1. 0 d
O11 O2- 2 c 0.25 0.3916(13) 0.1212(13) 1. 0 d
O12 O2- 2 c 0.25 0.8017(12) 0.9331(15) 1. 0 d
O13 O2- 4 d 0.3103(2) 0.6357(9) 0.1112(10) 1. 0 d
O14 O2- 4 d 0.4162(3) 0.4865(11) 0.8768(10) 1. 2 d
O15 O2- 4 d 0.1853(3) 0.2105(11) 0.7521(11) 1. 2 d
O16 O2- 4 d 0.0731(2) 0.0095(11) 0.8022(11) 1. 2 d
O17 O2- 4 d 0.4995(3) 0.2816(10) 0.8279(11) 1. 2 d
O18 O2- 4 d 0.1548(3) -0.0123(13) 0.3991(14) 1. 2 d
O19 O2- 2 c 0.25 0.0926(15) 0.4593(20) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1007179
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