file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1008352.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008352.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_1008352
loop_
_publ_author_name
'Beech, F'
'Miraglia, S'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron study of the crystal structure and vacancy distribution in the
superconductor Ba~2~YCu~3~O~9-d~
;
_journal_coden_ASTM PRBMDO
_journal_issue 16
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 8778
_journal_page_last 8781
_journal_paper_doi 10.1103/PhysRevB.35.8778
_journal_volume 35
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O6.8'
_chemical_formula_sum 'Ba2 Cu3 O6.8 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/6.8)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8174(1)
_cell_length_b 3.8804(1)
_cell_length_c 11.6520(3)
_cell_volume 172.6
_refine_ls_R_factor_all 0.0868
_cod_database_code 1008352
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-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 t 0.5 0.5 0.1854(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3559(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1585(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3777(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.8 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008353.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008353.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_1008353
loop_
_publ_author_name
'Beech, F'
'Miraglia, S'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron study of the crystal structure and vacancy distribution in the
superconductor Ba~2~YCu~3~O~9-d~
;
_journal_coden_ASTM PRBMDO
_journal_issue 16
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 8778
_journal_page_last 8781
_journal_paper_doi 10.1103/PhysRevB.35.8778
_journal_volume 35
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8198(1)
_cell_length_b 3.8849(1)
_cell_length_c 11.6762(3)
_cell_volume 173.3
_refine_ls_R_factor_all 0.084
_cod_database_code 1008353
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-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 t 0.5 0.5 0.1839(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3547(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1581(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3776(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008354.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008354.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_1008354
loop_
_publ_author_name
'Beech, F'
'Miraglia, S'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Neutron study of the crystal structure and vacancy distribution in the
superconductor Ba~2~YCu~3~O~9-d~
;
_journal_coden_ASTM PRBMDO
_journal_issue 16
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 8778
_journal_page_last 8781
_journal_paper_doi 10.1103/PhysRevB.35.8778
_journal_volume 35
_journal_year 1987
_chemical_formula_structural 'Ba2 Y Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Y'
_chemical_name_systematic 'Barium yttrium copper oxide (2/1/3/7)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8126(1)
_cell_length_b 3.8804(1)
_cell_length_c 11.6333(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0862
_cod_database_code 1008354
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-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 t 0.5 0.5 0.1837(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3546(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1593(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3780(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3772(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008355.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008355.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_1008355
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Capponi, J J'
'Chenavas, J'
'Marezio, M'
_publ_section_title
;
Crystal structure of Y~0.9~ Ba~2.1~ Cu~3~ O~6~, a compound related to
the high-T~c~ superconductor Y Ba~2~ Cu~3~ O~7~.
;
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 687
_journal_page_last 689
_journal_paper_doi 10.1038/327687a0
_journal_volume 327
_journal_year 1987
_chemical_formula_structural 'Y0.9 Ba2.1 Cu3 O6'
_chemical_formula_sum 'Ba2.1 Cu3 O6 Y0.9'
_chemical_name_systematic
;
Yttrium barium copper oxide (.9/2.1/3/6) - prepared at T = 950 C
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8715(6)
_cell_length_b 3.8715(6)
_cell_length_c 11.738(2)
_cell_volume 175.9
_exptl_crystal_thermal_history 'prepared at T = 950 C'
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'Ba2.1 Cu3 O6 Y.9'
_cod_database_code 1008355
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-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
Ba1 0.0105(2) 0. 0. 0.0105(2) 0. 0.0148(4)
Y1 0.0051(5) 0. 0. 0.0051(5) 0. 0.0111(9)
Ba2 0.0051(5) 0. 0. 0.0051(5) 0. 0.0111(9)
Cu1 0.0193(8) 0. 0. 0.0193(8) 0. 0.017(2)
Cu2 0.0029(3) 0. 0. 0.0029(3) 0. 0.0129(8)
O1 0.018(2) 0. 0. 0.018(2) 0. 0.010(5)
O2 0.003(2) 0. 0. 0.009(2) 0. 0.015(3)
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 h 0.5 0.5 0.1921(1) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 0.89(4) 0 d
Ba2 Ba2+ 1 d 0.5 0.5 0.5 0.11(4) 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3605(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.154(1) 1. 0 d
O2 O2- 4 i 0.5 0. 0.3794(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 1.700
O2- -2.000
|
1008356.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008356.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_1008356
loop_
_publ_author_name
'Bordet, P'
'McHale, A'
'Santoro, A'
'Roth, R S'
_publ_section_title
;
Powder neutron diffraction study of Zr Ti O~4~, Zr~5~ Ti~7~ O~24~ and
Fe Nb~2~ O~6~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 30
_journal_page_last 46
_journal_paper_doi 10.1016/0022-4596(86)90119-2
_journal_volume 64
_journal_year 1986
_chemical_formula_structural 'Fe Nb2 O6'
_chemical_formula_sum 'Fe Nb2 O6'
_chemical_name_systematic 'Iron(II) diniobate'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.2661(2)
_cell_length_b 5.7334(1)
_cell_length_c 5.0495(1)
_cell_volume 413.0
_refine_ls_R_factor_all 0.0273
_cod_database_code 1008356
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
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
Fe1 Fe2+ 4 c 0. 0.3311(5) 0.25 1. 0 d
Nb1 Nb5+ 8 d 0.3389(2) 0.3191(3) 0.2506(6) 1. 0 d
O1 O2- 8 d 0.0963(2) 0.1041(4) 0.0727(5) 1. 0 d
O2 O2- 8 d 0.4189(2) 0.1163(5) 0.0990(5) 1. 0 d
O3 O2- 8 d 0.7560(2) 0.1236(5) 0.0793(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+ 2.000
Nb5+ 5.000
O2- -2.000
|
1008357.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008357.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_1008357
loop_
_publ_author_name
'Bronger, W'
'Auffermann, G'
'Muller, P'
_publ_section_title
;
K~2~ Pt H~4~, a new hydride with rotating planar (Pt H~4~)^2-^ groups
in its high-temperature phase
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 9
_journal_page_last 15
_journal_paper_doi 10.1016/0022-5088(86)90212-2
_journal_volume 116
_journal_year 1986
_chemical_formula_structural 'K2 Pt H4'
_chemical_formula_sum 'H4 K2 Pt'
_chemical_name_systematic 'Dipotassium platinum hydride - 295K'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.038(1)
_cell_length_b 8.038(1)
_cell_length_c 8.038(1)
_cell_volume 519.3
_refine_ls_R_factor_all 0.033
_cod_database_code 1008357
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-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
K1 K1+ 8 c 0.25 0.25 0.25 1. 0 d
Pt1 Pt2+ 4 a 0. 0. 0. 1. 0 d
H1 H1- 4 a -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Pt2+ 2.000
H1- -1.000
|
1008358.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008358.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_1008358
loop_
_publ_author_name
'Bartscher, W'
'Rebizant, J'
'Boeuf, A'
'Caciuffo, R'
'Rustichelli, F'
'Fournier, J M'
'Kuhs, W F'
_publ_section_title
;
Distribution of deuterium in the cubic laves phases Th Zr~2~ D~x~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 455
_journal_page_last 460
_journal_paper_doi 10.1016/0022-5088(86)90562-X
_journal_volume 121
_journal_year 1986
_chemical_formula_structural 'Th Zr2 D6'
_chemical_formula_sum 'D6 Th Zr2'
_chemical_name_systematic 'Thorium zirconium deuteride (1/2/6)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.151(8)
_cell_length_b 9.151(8)
_cell_length_c 9.151(8)
_cell_volume 766.3
_refine_ls_R_factor_all 0.049
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008358
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
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
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
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-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
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+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
Th1 Th2+ 8 a 0.125 0.125 0.125 1. 0 d
Zr1 Zr2+ 16 d 0.5 0.5 0.5 1. 0 d
D1 D1- 96 g 0.313(3) 0.313(3) 0.131(5) 0.301(12) 0 d
D2 D1- 32 e 0.277(2) 0.277(2) 0.277(2) 0.598(35) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th2+ 2.000
Zr2+ 2.000
D1- -1.000
|
1008359.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008359.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_1008359
loop_
_publ_author_name
'Bordet, P'
'Boucherle, J-X'
'Santoro, A'
'Marezio, M'
_publ_section_title
;
Crystal structure and proton conductivity of N H~4~ H~2~ (I O~3~)~3~
and K H~2~ (I O~3~)~3~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 243
_journal_page_last 254
_journal_paper_doi 10.1016/0167-2738(86)90079-2
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'K H2 (I O3)3'
_chemical_formula_sum 'H2 I3 K O9'
_chemical_name_systematic 'Potassium dihydrogen triiodate'
_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 66.08(2)
_cell_angle_beta 60.16(2)
_cell_angle_gamma 71.06(2)
_cell_formula_units_Z 2
_cell_length_a 8.266(2)
_cell_length_b 8.200(2)
_cell_length_c 8.180(2)
_cell_volume 434.3
_refine_ls_R_factor_all 0.025
_cod_database_code 1008359
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
I1 I5+ 2 i 0.81368(3) 0.18645(3) 0.75488(3) 1. 0 d
I2 I5+ 2 i 0.23951(3) 0.73478(3) 0.77795(3) 1. 0 d
I3 I5+ 2 i 0.30383(2) 0.20049(2) 0.78194(3) 1. 0 d
O1 O2- 2 i 0.7755(3) 0.4272(3) 0.6010(3) 1. 0 d
O2 O2- 2 i 0.8348(3) 0.0820(4) 0.5807(4) 1. 0 d
O3 O2- 2 i 0.1213(4) 0.5541(4) 0.8212(4) 1. 0 d
O4 O2- 2 i 0.4719(3) 0.6591(3) 0.6118(4) 1. 0 d
O5 O2- 2 i 0.4647(3) 0.2309(4) 0.8519(4) 1. 0 d
O6 O2- 2 i 0.0604(3) 0.1835(3) 0.6602(4) 1. 0 d
O7 O2- 2 i 0.4040(3) -0.0211(3) 0.7514(4) 1. 0 d
O8 O2- 2 i 0.2635(4) 0.6402(3) 0.0069(4) 1. 0 d
O9 O2- 2 i 0.1175(3) 0.1358(3) 0.0325(4) 1. 0 d
K1 K1+ 2 i 0.7233(1) 0.7202(1) 0.7623(1) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
O2- -2.000
K1+ 1.000
H1+ 1.000
|
1008360.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008360.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_1008360
loop_
_publ_author_name
'Bordet, P'
'Boucherle, J-X'
'Santoro, A'
'Marezio, M'
_publ_section_title
;
Crystal structure and proton conductivity of N H~4~ H~2~ (I O~3~)~3~
and K H~2~ (I O~3~)~3~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 243
_journal_page_last 254
_journal_paper_doi 10.1016/0167-2738(86)90079-2
_journal_volume 21
_journal_year 1986
_chemical_formula_structural 'K H2 (I O3)3'
_chemical_formula_sum 'H2 I3 K O9'
_chemical_name_systematic 'Potassium dihydrogen triiodate'
_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 66.08(2)
_cell_angle_beta 60.16(2)
_cell_angle_gamma 71.06(2)
_cell_formula_units_Z 2
_cell_length_a 8.266(2)
_cell_length_b 8.200(2)
_cell_length_c 8.180(2)
_cell_volume 434.3
_refine_ls_R_factor_all 0.028
_cod_database_code 1008360
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
I1 I5+ 2 i 0.8141(3) 0.1865(2) 0.7547(3) 1. 0 d
I2 I5+ 2 i 0.2392(3) 0.7348(2) 0.7778(3) 1. 0 d
I3 I5+ 2 i 0.3036(3) 0.2006(2) 0.7819(3) 1. 0 d
O1 O2- 2 i 0.7757(3) 0.4264(2) 0.6021(3) 1. 0 d
O2 O2- 2 i 0.8351(3) 0.0821(2) 0.5803(3) 1. 0 d
O3 O2- 2 i 0.1216(3) 0.5542(2) 0.8209(4) 1. 0 d
O4 O2- 2 i 0.4721(3) 0.6589(2) 0.6122(3) 1. 0 d
O5 O2- 2 i 0.4648(3) 0.2311(2) 0.8520(3) 1. 0 d
O6 O2- 2 i 0.0601(3) 0.1841(2) 0.6600(3) 1. 0 d
O7 O2- 2 i 0.4040(2) -0.0211(2) 0.7513(3) 1. 0 d
O8 O2- 2 i 0.2631(3) 0.6405(2) 0.0070(3) 1. 0 d
O9 O2- 2 i 0.1180(3) 0.1359(2) 0.0323(3) 1. 0 d
K1 K1+ 2 i 0.7240(5) 0.7200(3) 0.7619(5) 1. 0 d
H1 H1+ 2 i 0.3608(6) 0.5260(4) 0.3668(6) 1. 0 d
H2 H1+ 2 i -0.021(7) 0.477(3) 0.038(5) 0.5 0 d
H3 H1+ 2 i 0.035(2) -0.019(2) 0.475(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
I5+ 5.000
O2- -2.000
K1+ 1.000
H1+ 1.000
|
1008361.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008361.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_1008361
loop_
_publ_author_name
'Soubeyroux, J. L.'
'Percheron-Guegan, A.'
'Achard, J. C.'
_publ_section_title
;
Localization of hydrogen (deuterium) in \a-LaNi~5~H~x~ (x = 0.1 and 0.4)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 181
_journal_page_last 186
_journal_paper_doi 10.1016/0022-5088(87)90046-4
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'La Ni5 D.1'
_chemical_formula_sum 'D0.1 La Ni5'
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/.1) - \a phase
;
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.022(2)
_cell_length_b 5.022(2)
_cell_length_c 3.978(1)
_cell_volume 86.9
_refine_ls_R_factor_all 0.095
_cod_original_formula_sum 'D.1 La Ni5'
_cod_database_code 1008361
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-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
La1 La0 1 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 c 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 3 g 0.5 0. 0.5 1. 0 d
D1 D0 12 n 0.455 0. 0.117 0.008 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1008362.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008362.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_1008362
loop_
_publ_author_name
'Soubeyroux, J. L.'
'Percheron-Guegan, A.'
'Achard, J. C.'
_publ_section_title
;
Localization of hydrogen (deuterium) in \a-LaNi~5~H~x~ (x = 0.1 and 0.4)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 181
_journal_page_last 186
_journal_paper_doi 10.1016/0022-5088(87)90046-4
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'La Ni5 D.4'
_chemical_formula_sum 'D0.4 La Ni5'
_chemical_name_systematic
;
Lanthanum nickel deuteride (1/5/.4) - \a phase
;
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.025(3)
_cell_length_b 5.025(3)
_cell_length_c 3.991(2)
_cell_volume 87.3
_refine_ls_R_factor_all 0.086
_cod_original_formula_sum 'D.4 La Ni5'
_cod_database_code 1008362
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-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
La1 La0 1 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 c 0.3333 0.6667 0. 1. 0 d
Ni2 Ni0 3 g 0.5 0. 0.5 1. 0 d
D1 D0 12 n 0.455 0. 0.117 0.03 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
D0 0.000
|
1008363.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008363.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_1008363
loop_
_publ_author_name
'Soubeyroux, J L'
'Fruchart, D'
'Derdour, S'
'Vuillet, P'
'Rouault, A'
_publ_section_title
;
Localization of hydrogen (deuterium) in Hf~2~ Fe D~x~
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 187
_journal_page_last 195
_journal_paper_doi 10.1016/0022-5088(87)90047-6
_journal_volume 129
_journal_year 1987
_chemical_formula_structural 'Hf2 Fe D2.8'
_chemical_formula_sum 'D2.8 Fe Hf2'
_chemical_name_systematic 'Hafnium iron deuteride (2/1/3)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 32
_cell_length_a 12.5740(13)
_cell_length_b 12.5740(13)
_cell_length_c 12.5740(13)
_cell_volume 1988.0
_refine_ls_R_factor_all 0.113
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_database_code 1008363
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
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
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
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-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
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+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
Hf1 Hf0 48 f 0.9221(4) 0.125 0.125 1. 0 d
Hf2 Hf0 16 d 0.5 0.5 0.5 1. 0 d
Fe1 Fe0 32 e 0.2952(3) 0.2952(3) 0.2952(3) 1. 0 d
D1 D0 96 g 0.7698(5) 0.7698(5) 0.1423(6) 0.76 0 d
D2 D0 32 e 0.0721(8) 0.0721(8) 0.0721(8) 0.53 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf0 0.000
Fe0 0.000
D0 0.000
|
1008364.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008364.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_1008364
loop_
_publ_author_name
'Obradors, X'
'Solans, X'
'Collomb, A'
'Samaras, D'
'Rodriguez, J'
'Pernet, M'
'Font-Altaba, M'
_publ_section_title
;
Crystal structure of strontium hexaferrite Sr Fe~12~ O~19~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 218
_journal_page_last 224
_journal_paper_doi 10.1016/0022-4596(88)90025-4
_journal_volume 72
_journal_year 1988
_chemical_formula_structural 'Sr Fe12 O19'
_chemical_formula_sum 'Fe12 O19 Sr'
_chemical_name_systematic 'Strontium dodecairon(III) oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.8844(6)
_cell_length_b 5.8844(6)
_cell_length_c 23.050(3)
_cell_volume 691.2
_refine_ls_R_factor_all 0.022
_cod_duplicate_entry 1006000
_cod_database_code 1008364
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,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
Sr1 Sr2+ 2 d 0.66667 0.33333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.2542(3) 0.5 0 d
Fe3 Fe3+ 4 f 0.33333 0.66667 0.0272(1) 1. 0 d
Fe4 Fe3+ 4 f 0.33333 0.66667 0.1909(1) 1. 0 d
Fe5 Fe3+ 12 k 0.1689(1) 0.3378(1) -0.1093(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.1516(1) 1. 0 d
O2 O2- 4 f 0.33333 0.66667 -0.0552(1) 1. 0 d
O3 O2- 6 h 0.1817(1) 0.3634(1) 0.25 1. 0 d
O4 O2- 12 k 0.1565(1) 0.3130(1) 0.0527(1) 1. 0 d
O5 O2- 12 k 0.5047(1) 1.0094(1) 0.1508(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1008365.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008365.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_1008365
loop_
_publ_author_name
'Ibanez, R'
'Gravereau, P'
'Garcia, A'
'Fouassier, C'
_publ_section_title
;
Structural Study of Na Nd Ga~4~ S~8~, a Luminescent Material with Low-
Concentration Quenching
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 252
_journal_page_last 258
_journal_paper_doi 10.1016/0022-4596(88)90076-X
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Na Nd Ga4 S8'
_chemical_formula_sum 'Ga4 Na Nd S8'
_chemical_name_systematic 'Sodium neodymium tetragadolinium sulfide'
_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 20.122(2)
_cell_length_b 20.143(2)
_cell_length_c 12.142(1)
_cell_volume 4921.4
_refine_ls_R_factor_all 0.064
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_database_code 1008365
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_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
Nd1 0.0107(7) 0. 0. 0.0048(6) 0. 0.0102(7)
Nd2 0.0131(7) 0. 0. 0.0063(7) 0. 0.0102(7)
Na1 0.0193(38) 0. 0. 0.0318(46) -0.0032(46) 0.0351(45)
Ga1 0.0152(7) 0.0012(5) 0.0003(9) 0.0067(7) -0.0007(6) 0.0091(6)
Ga2 0.0153(7) -0.0005(5) 0.0008(6) 0.0065(7) -0.0005(6) 0.0079(6)
S1 0.0179(18) -0.0015(13) 0.0036(14) 0.0055(16) 0.0022(12) 0.0120(15)
S2 0.0176(18) 0.0006(12) 0.0001(13) 0.0047(14) 0.0001(11) 0.0058(15)
S3 0.0123(17) 0.0034(13) 0.0017(14) 0.0093(15) -0.0017(12) 0.0103(16)
S4 0.0130(17) -0.0005(13) 0.0020(14) 0.0090(16) 0.0003(13) 0.0119(16)
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
Nd1 Nd3+ 8 a 0.125 0.125 0.125 1. 0 d
Nd2 Nd3+ 8 b 0.125 0.125 0.625 1. 0 d
Na1 Na1+ 16 e 0.3785(5) 0.125 0.125 1. 0 d
Ga1 Ga3+ 32 h 0.7527(1) 0.4892(1) 0.1254(1) 1. 0 d
Ga2 Ga3+ 32 h 0.7496(1) 0.6952(1) 0.4140(1) 1. 0 d
S1 S2- 32 h 0.0041(2) 0.5933(2) 0.2514(3) 1. 0 d
S2 S2- 32 h 0.7500(2) 0.5821(2) 0.0156(2) 1. 0 d
S3 S2- 32 h 0.5850(2) 0.7470(2) 0.2446(3) 1. 0 d
S4 S2- 32 h 0.9143(2) 0.4977(2) 0.9963(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Na1+ 1.000
Ga3+ 3.000
S2- -2.000
|
1008366.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008366.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_1008366
loop_
_publ_author_name
'Tran, Qui D'
'Hamdoune, S'
'Soubeyroux, J L'
'Prince, E'
_publ_section_title
;
Neutron powder diffraction study of solid solution Li~1+x~ Ti~2-x~
In~x~ P~3~ O~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 309
_journal_page_last 315
_journal_paper_doi 10.1016/0022-4596(88)90034-5
_journal_volume 72
_journal_year 1988
_chemical_formula_structural 'Li1.12 Ti1.88 In.12 (P O4)3'
_chemical_formula_sum 'In0.12 Li1.12 O12 P3 Ti1.88'
_chemical_name_systematic
;
Lithium titanium indium phosphate (1.12/1.88/.12/3)
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.5476(2)
_cell_length_b 8.5476(2)
_cell_length_c 20.9512(7)
_cell_volume 1325.6
_refine_ls_R_factor_all 0.0302
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_original_formula_sum 'In.12 Li1.12 O12 P3 Ti1.88'
_cod_database_code 1008366
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-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
O1 O2- 36 f 0.1806(4) 0.9950(3) 0.1903(1) 1. 0 d
O2 O2- 36 f 0.1892(3) 0.1652(3) 0.0813(1) 1. 0 d
P1 P5+ 18 e 0.2918(4) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 c 0. 0. 0.1422(4) 0.940(2) 0 d
In1 In3+ 12 c 0. 0. 0.1422(4) 0.060(2) 0 d
Li1 Li1+ 6 b 0. 0. 0. 0.951(6) 0 d
Li2 Li1+ 18 e -0.3128(6) 0. 0.25 0.031(2) 0 d
Li3 Li1+ 18 e -0.3668(8) 0. 0.25 0.030(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
P5+ 5.000
Ti4+ 4.000
In3+ 3.000
Li1+ 1.000
|
1008367.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008367.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_1008367
loop_
_publ_author_name
'Tran Qui, D'
'Hamdoune, S'
'Soubeyroux, J L'
'Prince, E'
_publ_section_title
;
Neutron Powder Diffraction Study of Solid Solution Li~1+x~ Ti~2-x~
In~x~ P~3~ O~12~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 309
_journal_page_last 315
_journal_paper_doi 10.1016/0022-4596(88)90034-5
_journal_volume 72
_journal_year 1988
_chemical_formula_structural 'Li1.15 Ti1.85 In.15 (P O4)3'
_chemical_formula_sum 'In0.15 Li1.15 O12 P3 Ti1.85'
_chemical_name_systematic
;
Lithium titanium indium phosphate (1.15/1.85/.15/3)
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 8.5604(2)
_cell_length_b 8.5604(2)
_cell_length_c 21.0219(10)
_cell_volume 1334.1
_refine_ls_R_factor_all 0.0515
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_original_formula_sum 'In.15 Li1.15 O12 P3 Ti1.85'
_cod_database_code 1008367
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-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
O1 O2- 36 f 0.1862(4) 0.9941(4) 0.1908(1) 1. 0 d
O2 O2- 36 f 0.1893(4) 0.1657(3) 0.0816(1) 1. 0 d
P1 P5+ 18 e 0.2917(5) 0. 0.25 1. 0 d
Ti1 Ti4+ 12 c 0. 0. 0.1441(4) 0.925(5) 0 d
In1 In3+ 12 c 0. 0. 0.1441(4) 0.075(5) 0 d
Li1 Li1+ 6 b 0. 0. 0. 0.969(6) 0 d
Li2 Li1+ 18 e -0.3036(7) 0. 0.25 0.031(7) 0 d
Li3 Li1+ 18 e -0.3704(9) 0. 0.25 0.030(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
P5+ 5.000
Ti4+ 4.000
In3+ 3.000
Li1+ 1.000
|
1008368.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008368.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_1008368
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of a new adduct between telluric acid and a condensed
phosphate: (Cs~3~ P~3~ O~9~) (Te (O H)~6~ (H~2~ O)).
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1166
_journal_page_last 1168
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Cs3 (P3 O9) (Te (O H)6 (H2 O))'
_chemical_formula_sum 'Cs3 H8 O16 P3 Te'
_chemical_name_systematic
;
Tricaesium cyclo-triphosphate telluric acid hydrate
;
_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 90.42(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.279(2)
_cell_length_b 13.984(8)
_cell_length_c 17.071(4)
_cell_volume 1737.6
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H8 Cs3 O16 P3 Te'
_cod_database_code 1008368
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 0.58237(4) 0.28393(2) 0.23924(2) 1. 0 d
Cs2 Cs1+ 4 e 0.24451(4) 0.07367(2) 0.93093(2) 1. 0 d
Cs3 Cs1+ 4 e 0.26971(4) 0.41182(2) 0.04547(2) 1. 0 d
Te1 Te6+ 4 e 0.22268(4) 0.74742(2) 0.00313(1) 1. 0 d
P1 P5+ 4 e 0.7101(2) 0.55387(8) 0.34332(6) 1. 0 d
P2 P5+ 4 e -0.0194(2) 0.85108(8) 0.75326(6) 1. 0 d
P3 P5+ 4 e 0.6852(2) 0.55245(8) 0.17527(6) 1. 0 d
O1 O2- 4 e 0.0095(4) 0.2405(3) 0.4452(2) 1. 0 d
O2 O2- 4 e 0.8649(5) 0.1384(2) 0.0457(2) 1. 0 d
O3 O2- 4 e 0.4495(4) 0.7509(2) 0.9471(2) 1. 0 d
O4 O2- 4 e 0.3078(5) 0.6336(2) 0.0529(2) 1. 0 d
O5 O2- 4 e 0.3308(4) 0.8227(2) 0.0847(2) 1. 0 d
O6 O2- 4 e 0.1139(5) 0.8271(2) 0.4215(2) 1. 0 d
O7 O2- 4 e 0.1835(4) 0.3502(2) 0.6830(2) 1. 0 d
O8 O2- 4 e 0.4369(5) 0.0810(3) 0.1024(2) 1. 0 d
O9 O2- 4 e 0.8416(5) 0.0205(3) 0.8677(2) 1. 0 d
O10 O2- 4 e 0.0999(4) 0.0717(2) 0.3086(2) 1. 0 d
O11 O2- 4 e 0.8517(5) 0.1085(3) 0.2106(2) 1. 0 d
O12 O2- 4 e -0.0118(5) 0.7443(2) 0.2164(2) 1. 0 d
O13 O2- 4 e 0.3817(5) 0.0234(3) 0.2383(2) 1. 0 d
O14 O2- 4 e 0.3336(5) 0.9676(3) 0.3753(2) 1. 0 d
O15 O2- 4 e 0.5958(5) 0.8578(3) 0.6502(2) 1. 0 d
O16 O2- 4 e 0.2224(6) 0.4083(3) 0.2348(3) 1. 0 d
H1 H1+ 4 e 0.143(9) 0.130(5) 0.728(4) 1. 0 d
H2 H1+ 4 e 0.813(9) 0.964(5) 0.252(4) 1. 0 d
H3 H1+ 4 e .00(1) 0.266(7) 0.903(5) 1. 0 d
H4 H1+ 4 e 0.13(1) 0.857(5) 0.902(4) 1. 0 d
H5 H1+ 4 e 0.533(9) 0.202(5) 0.066(4) 1. 0 d
H6 H1+ 4 e 0.62(1) 0.351(5) 0.920(4) 1. 0 d
H7 H1+ 4 e 0.28(1) 0.855(5) 0.091(4) 1. 0 d
H8 H1+ 4 e 0.85(1) 0.370(8) 0.086(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Te6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008369.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008369.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_1008369
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Chenavas, J'
'Hodeau, J L'
'Marezio, M'
'Karpinski, J'
'Kaldis, E'
_publ_section_title
;
Structure Determination of the new high-temperature Superconductor Y Ba
Cu O (2/4/7/14.30)
;
_journal_coden_ASTM NATUAS
_journal_name_full 'Nature (London)'
_journal_page_first 596
_journal_page_last 598
_journal_paper_doi 10.1038/334596a0
_journal_volume 334
_journal_year 1988
_chemical_formula_structural 'Y2 Ba4 Cu7 O14.30'
_chemical_formula_sum 'Ba4 Cu7 O14.3 Y2'
_chemical_name_systematic 'Diyttrium tetrabarium heptacuprate'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-A 2 2'
_symmetry_space_group_name_H-M 'A m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.851(1)
_cell_length_b 3.869(1)
_cell_length_c 50.29(2)
_cell_volume 749.3
_refine_ls_R_factor_all 0.054
_cod_database_code 1008369
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,z
-x,y,-z
-x,-y,-z
-x,y,z
x,y,-z
x,-y,z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
x,1/2+y,1/2-z
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
Ba1 0.0141(5) 0. 0. 0.0147(5) 0. 0.0094(4)
Ba2 0.0059(4) 0. 0. 0.0063(4) 0. 0.0070(4)
Y1 0.0003(6) 0. 0. -0.0017(6) 0. 0.0009(5)
Cu1 0.042(3) 0. 0. 0.047(4) 0. 0.020(3)
Cu2 0.0033(9) 0. 0. 0.0053(9) 0. 0.0084(9)
Cu3 0.0027(9) 0. 0. 0.0045(9) 0. 0.0071(9)
Cu4 0.011(1) 0. 0. 0.0048(9) 0. 0.0015(8)
Cu5 0.011(1) 0. 0. 0.0048(9) 0. 0.0015(8)
O1 0.010(9) 0. 0. 0.09(3) 0. 0.10(3)
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 j 0.5 0.5 0.04310(3) 1. 0 d
Ba2 Ba2+ 4 j 0.5 0.5 0.18797(2) 1. 0 d
Y1 Y3+ 4 j 0.5 0.5 0.11545(4) 1. 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 4 i 0. 0. 0.08293(5) 1. 0 d
Cu3 Cu2+ 4 i 0. 0. 0.14831(5) 1. 0 d
Cu4 Cu2+ 4 i 0. 0. 0.23012(5) 0.7 0 d
Cu5 Cu3+ 4 i 0. 0. 0.23012(5) 0.3 0 d
O1 O2- 4 i 0. 0. 0.0353(8) 1. 0 d
O2 O2- 4 j 0.5 0. 0.0871(3) 1. 0 d
O3 O2- 4 i 0. 0.5 0.0865(3) 1. 0 d
O4 O2- 4 j 0.5 0. 0.1430(3) 1. 0 d
O5 O2- 4 i 0. 0.5 0.1432(3) 1. 0 d
O6 O2- 4 i 0. 0. 0.1937(2) 1. 0 d
O7 O2- 4 i 0. 0.5 0.2328(3) 1. 0 d
O8 O2- 2 b 0. 0.5 0. 0.10(7) 0 d
O9 O2- 2 d 0.5 0. 0. 0.20(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
Cu3+ 3.000
O2- -2.000
|
1008370.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008370.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_1008370
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure of an ammonium molybdenyl diphosphate (N H~4~)~2~ Mo O~2~
P~2~ O~7~
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2046
_journal_page_last 2048
_journal_volume 44
_journal_year 1988
_chemical_formula_structural '(N H4)2 (Mo O2) (P2 O7)'
_chemical_formula_sum 'H8 Mo N2 O9 P2'
_chemical_name_systematic 'Bis(ammonium) molybdenyl diphosphate'
_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 99.11(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.984(9)
_cell_length_b 8.297(6)
_cell_length_c 15.81(1)
_cell_volume 1811.2
_refine_ls_R_factor_all 0.021
_cod_database_code 1008370
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
Mo1 Mo6+ 8 f 0.38558(1) 0.12662(2) 0.36163(1) 1. 0 d
P1 P5+ 8 f 0.37596(4) 0.07256(8) 0.15739(3) 1. 0 d
P2 P5+ 8 f 0.04204(4) 0.30821(7) 0.42872(3) 1. 0 d
O1 O2- 8 f 0.3834(1) 0.0071(2) 0.24955(9) 1. 0 d
O2 O2- 8 f 0.2836(1) 0.1586(3) 0.1272(1) 1. 0 d
O3 O2- 8 f 0.4649(1) 0.1671(2) 0.1453(1) 1. 0 d
O4 O2- 8 f 0.1270(1) 0.4135(2) 0.3997(1) 1. 0 d
O5 O2- 8 f 0.0498(1) 0.4060(2) 0.0837(1) 1. 0 d
O6 O2- 8 f 0.4232(1) 0.2277(2) 0.47647(9) 1. 0 d
O7 O2- 8 f 0.0355(1) 0.1536(2) 0.3802(1) 1. 0 d
O8 O2- 8 f 0.2785(1) 0.0508(3) 0.3806(1) 1. 0 d
O9 O2- 8 f 0.3524(1) 0.3035(2) 0.3127(1) 1. 0 d
N1 N3- 8 f 0.1385(2) 0.1489(3) 0.2318(1) 1. 0 d
N2 N3- 8 f 0.3559(2) 0.4053(3) 0.0209(2) 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 8. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1008371.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008371.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_1008371
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Averbuch-Pouchot, M-T'
_publ_section_title
;
Crystal data and crystal structure of bismuth tetraphosphate Bi~2~ P~4~
O~13~
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 165
_journal_page_last 170
_journal_volume 180
_journal_year 1987
_chemical_formula_structural 'Bi2 P4 O13'
_chemical_formula_sum 'Bi2 O13 P4'
_chemical_name_systematic 'Dibismuth tetraphosphate'
_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 106.50(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.977(4)
_cell_length_b 6.878(2)
_cell_length_c 13.285(4)
_cell_volume 1049.3
_refine_ls_R_factor_all 0.05
_cod_database_code 1008371
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
Bi1 Bi3+ 8 f 0.30323(3) 0.0004(1) 0.43853(2) 1. 0 d
P1 P5+ 8 f 0.2305(2) -0.0047(7) 0.1594(2) 1. 0 d
P2 P5+ 8 f 0.4898(3) 0.3581(5) 0.1372(2) 1. 0 d
O1 O2- 8 f 0.2003(8) 0.493(2) 0.2261(5) 1. 0 d
O2 O2- 8 f 0.7537(8) 0.320(1) 0.0979(6) 1. 0 d
O3 O2- 8 f 0.2499(8) 0.173(2) 0.0983(6) 1. 0 d
O4 O2- 8 f 0.0959(7) -0.002(2) 0.1531(6) 1. 0 d
O5 O2- 8 f 0.6135(7) 0.493(2) 0.3940(6) 1. 0 d
O6 O2- 8 f 0.5033(8) 0.194(1) 0.4339(7) 1. 0 d
O7 O2- 4 ? 0.5 0.269(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
O2- -2.000
|
1008372.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008372.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_1008372
loop_
_publ_author_name
'Ferey, G'
'Le, Bail A'
'Laligant, Y'
'Hervieu, M'
'Raveau, B'
'Sulpice, A'
'Tournier, R'
_publ_section_title
;
Ordered Pd^2+^ - Cu^2+^ Substitution on 1.2.3 Superconductor: The Oxide
Y Ba~2~ Cu~(3-x)~ Pd~x~ O~y~ (x=0.5) with Pd~2+~ in Square Planar
Coordination
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 610
_journal_page_last 614
_journal_paper_doi 10.1016/0022-4596(88)90157-0
_journal_volume 73
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu2.5 Pd.5 O7'
_chemical_formula_sum 'Ba2 Cu2.5 O7 Pd0.5 Y'
_chemical_name_systematic
;
Yttrium barium copper palladium oxide (1/2/2.5/.5/7)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.841(1)
_cell_length_b 3.883(1)
_cell_length_c 11.671(3)
_cell_volume 174.1
_refine_ls_R_factor_all 0.1174
_cod_duplicate_entry 1000234
_cod_original_formula_sum 'Ba2 Cu2.5 O7 Pd.5 Y'
_cod_database_code 1008372
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-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
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d
Cu1 Cu2+ 2 q 0. 0. 0.3582(7) 1. 0 d
Cu2 Cu2+ 1 a 0. 0. 0. 0.50(9) 0 d
Pd1 Pd2+ 1 a 0. 0. 0. 0.50(9) 0 d
O1 O2- 2 q 0. 0. 0.158(3) 1. 0 d
O2 O2- 2 r 0. 0.5 0.367(2) 1. 0 d
O3 O2- 2 s 0.5 0. 0.388(2) 1. 0 d
O4 O2- 1 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.400
Pd2+ 2.000
O2- -2.000
|
1008373.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008373.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_1008373
loop_
_publ_author_name
'Strobel, P'
'Lambert-Andron, B'
_publ_section_title
;
Crystallographic and Magnetic Structure of Li~2~ Mn O~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 90
_journal_page_last 98
_journal_paper_doi 10.1016/0022-4596(88)90305-2
_journal_volume 75
_journal_year 1988
_chemical_formula_structural 'Li2 Mn O3'
_chemical_formula_sum 'Li2 Mn O3'
_chemical_name_systematic 'Dilithium manganese(IV) trioxide'
_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 109.46(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.937(1)
_cell_length_b 8.532(1)
_cell_length_c 5.030(2)
_cell_volume 199.8
_refine_ls_R_factor_all 0.02
_cod_database_code 1008373
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
Mn1 Mn4+ 4 g 0. 0.16708(2) 0. 1. 0 d
Li1 Li1+ 2 b 0. 0.5 0. 1. 0 d
Li2 Li1+ 2 c 0. 0. 0.5 1. 0 d
Li3 Li1+ 4 h 0. 0.6606(3) 0.5 1. 0 d
O1 O2- 4 i 0.2189(2) 0. 0.2273(2) 1. 0 d
O2 O2- 8 j 0.2540(1) 0.32119(7) 0.2233(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn4+ 4.000
Li1+ 1.000
O2- -2.000
|
1008374.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008374.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_1008374
loop_
_publ_author_name
'Ghedira, M'
'Anne, M'
'Chenavas, J'
'Marezio, M'
'Sayetat, F'
_publ_section_title
;
Powder neutron diffraction studies of the low-temperature phase
transitions in stoichiometric Ba V S~3~
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 6489
_journal_page_last 6503
_journal_paper_doi 10.1088/0022-3719/19/33/003
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Ba V S3'
_chemical_formula_sum 'Ba S3 V'
_chemical_name_systematic 'Barium vanadium(IV) sulfide'
_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 6.7572(1)
_cell_length_b 11.4866(2)
_cell_length_c 5.5994(1)
_cell_volume 434.6
_refine_ls_R_factor_all 0.052
_cod_database_code 1008374
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
Ba1 Ba2+ 4 c 0. 0.3364(2) 0.25 1. 0 d
V1 V4+ 4 a 0. 0. 0. 1. 0 d
S1 S2- 4 c 0. 0.8303(4) 0.25 1. 0 d
S2 S2- 8 g 0.2436(4) 0.0835(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
S2- -2.000
|
1008375.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008375.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_1008375
loop_
_publ_author_name
'Ghedira, M'
'Anne, M'
'Chenavas, J'
'Marezio, M'
'Sayetat, F'
_publ_section_title
;
Powder neutron diffraction studies of the low-temperature phase
transitions in stoichiometric Ba V S~3~
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 6489
_journal_page_last 6503
_journal_paper_doi 10.1088/0022-3719/19/33/003
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Ba V S3'
_chemical_formula_sum 'Ba S3 V'
_chemical_name_systematic 'Barium vanadium(IV) sulfide'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7572(1)
_cell_length_b 11.4866(2)
_cell_length_c 5.5994(1)
_cell_volume 434.6
_refine_ls_R_factor_all 0.043
_cod_database_code 1008375
loop_
_symmetry_equiv_pos_as_xyz
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
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 a 0. 0.3364(2) 0.25 1. 0 d
V1 V4+ 4 a 0. 0.021(1) -0.001(5) 1. 0 d
S1 S2- 4 a 0. 0.8302(3) 0.237(1) 1. 0 d
S2 S2- 8 b 0.2442(4) 0.0834(3) 0.258(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
S2- -2.000
|
1008376.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008376.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_1008376
loop_
_publ_author_name
'Ghedira, M'
'Anne, M'
'Chenavas, J'
'Marezio, M'
'Sayetat, F'
_publ_section_title
;
Powder neutron diffraction studies of the low-temperature phase
transitions in stoichiometric Ba V S~3~
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 6489
_journal_page_last 6503
_journal_paper_doi 10.1088/0022-3719/19/33/003
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Ba V S3'
_chemical_formula_sum 'Ba S3 V'
_chemical_name_systematic 'Barium vanadium(IV) sulfide'
_space_group_IT_number 20
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 20
_symmetry_space_group_name_Hall 'C 2c 2'
_symmetry_space_group_name_H-M 'C 2 2 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7572(1)
_cell_length_b 11.4866(2)
_cell_length_c 5.5994(1)
_cell_volume 434.6
_refine_ls_R_factor_all 0.05
_cod_database_code 1008376
loop_
_symmetry_equiv_pos_as_xyz
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
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 b 0. 0.3363(2) 0.25 1. 0 d
V1 V4+ 4 a -0.012(5) 0. 0. 1. 0 d
S1 S2- 4 b 0. 0.8303(3) 0.25 1. 0 d
S2 S2- 8 c 0.2442(5) 0.0835(3) 0.2613(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
S2- -2.000
|
1008377.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008377.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_1008377
loop_
_publ_author_name
'Ghedira, M'
'Anne, M'
'Chenavas, J'
'Marezio, M'
'Sayetat, F'
_publ_section_title
;
Powder neutron diffraction studies of the low-temperature phase
transitions in stoichiometric Ba V S~3~
;
_journal_coden_ASTM JPSOAW
_journal_name_full 'Journal of Physics C'
_journal_page_first 6489
_journal_page_last 6503
_journal_paper_doi 10.1088/0022-3719/19/33/003
_journal_volume 19
_journal_year 1986
_chemical_formula_structural 'Ba V S3'
_chemical_formula_sum 'Ba S3 V'
_chemical_name_systematic 'Barium vanadium(IV) sulfide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.7192(1)
_cell_length_b 6.7192(1)
_cell_length_c 5.6188(1)
_cell_volume 219.7
_refine_ls_R_factor_all 0.031
_cod_database_code 1008377
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-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
S1 0.0192(5) 0.0080(3) 0. 0.0139(7) 0. 0.0251(6)
V1 0.0565(55) 0.0283(27) 0. 0.0565(55) 0. 0.0067(66)
Ba1 0.0223(5) 0.0111(3) 0. 0.0223(5) 0. 0.0272(10)
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
S1 S2- 6 h 0.1655(2) 0.3310(2) 0.25 1. 0 d
V1 V4+ 2 a 0. 0. 0. 1. 0 d
Ba1 Ba2+ 2 d 0.3333 0.6667 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
V4+ 4.000
Ba2+ 2.000
|
1008378.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008378.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_1008378
loop_
_publ_author_name
'Ferey, G'
'Le Bail, A'
'Laligant, Y'
'Hervieu, M'
'Raveau, B'
'Sulpice, A'
'Tournier, R'
_publ_section_title
;
Ordered Pd^2+^ - Cu^2+^ substitution in 1.2.3. superconductor: The
oxide Y Ba~2~ Cu~3-x~ Pd~x~ O~y~ (x=0.5) with Pd^2+^ in square planar
coordination.
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 489
_journal_page_last 490
_journal_volume 153
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Pd.5 Cu2.5 O7'
_chemical_formula_sum 'Ba2 Cu2.5 O7 Pd0.5 Y'
_chemical_name_systematic
;
Yttrium barium palladium copper oxide (1/2/.5/2.5/7)
;
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.841(1)
_cell_length_b 3.883(1)
_cell_length_c 11.671(3)
_cell_volume 174.1
_refine_ls_R_factor_all 0.0577
_cod_duplicate_entry 1000066
_cod_original_formula_sum 'Ba2 Cu2.5 O7 Pd.5 Y'
_cod_database_code 1008378
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-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
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(3) 1. 0 d
Cu1 Cu2+ 2 q 0. 0. 0.3582(7) 1. 0 d
Cu2 Cu2+ 1 a 0. 0. 0. 0.50(9) 0 d
Pd1 Pd2+ 1 a 0. 0. 0. 0.50(9) 0 d
O1 O2- 2 q 0. 0. 0.158(3) 1. 0 d
O2 O2- 2 r 0. 0.5 0.367(2) 1. 0 d
O3 O2- 2 s 0.5 0. 0.388(2) 1. 0 d
O4 O1- 1 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Pd2+ 2.000
O2- -2.000
O1- -1.000
|
1008379.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 01:36:02 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/83/1008379.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_1008379
loop_
_publ_author_name
'Archaimbault, F.'
'Odier, P.'
'Choisnet, J.'
_publ_section_title
;
Non-stoichiometric compounds with a defect CaFe~2~O~4~ structure:
The mixed ferrites Ca~1-x/2~Fe~2-x~Sn~x~O~4~ and
Ca~1-(x+y)/2~Li~y~Fe~2-x~Sn~x~O~4~
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 1357
_journal_page_last 1363
_journal_paper_doi 10.1016/0167-2738(88)90387-6
_journal_volume 28
_journal_year 1988
_chemical_formula_structural 'Ca0.75 Fe1.5 Sn0.5 O4'
_chemical_formula_sum 'Ca0.75 Fe1.5 O4 Sn0.5'
_chemical_name_systematic
;
Calcium iron(III) tin(IV) oxide (.75/1.5/.5/4)
;
_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 9.265
_cell_length_b 10.945
_cell_length_c 3.01
_cell_volume 305.2
_refine_ls_R_factor_all 0.079
_cod_duplicate_entry 1001382
_cod_original_formula_sum 'Ca.75 Fe1.5 O4 Sn.5'
_cod_database_code 1008379
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
Ca1 Ca2+ 4 c 0.751(4) 0.650(3) 0.25 0.75 0 d
Fe1 Fe3+ 4 c 0.443(1) 0.610(1) 0.25 0.75 0 d
Sn1 Sn4+ 4 c 0.443(1) 0.610(1) 0.25 0.25 0 d
Fe2 Fe3+ 4 c 0.414(2) 0.102(1) 0.25 0.75 0 d
Sn2 Sn4+ 4 c 0.414(2) 0.102(1) 0.25 0.25 0 d
O1 O2- 4 c 0.208(4) 0.166(4) 0.25 1. 0 d
O2 O2- 4 c 0.127(4) 0.481(4) 0.25 1. 0 d
O3 O2- 4 c 0.528(5) 0.784(3) 0.25 1. 0 d
O4 O2- 4 c 0.419(3) 0.424(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000
|
1008380.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008380.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_1008380
loop_
_publ_author_name
'Qiang, X'
'Darriet, J'
'Tressaud, A'
'Soubeyroux, J L'
'Hagenmuller, P'
_publ_section_title
;
New heteronuclear trimers in fluorides with Usovite-type structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 637
_journal_page_last 645
_journal_paper_doi 10.1016/0025-5408(88)90027-X
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba2 Ca Cu Cr2 F14'
_chemical_formula_sum 'Ba2 Ca Cr2 Cu F14'
_chemical_name_systematic 'Dibarium calcium copper dichromium fluoride'
_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 91.47
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.724(9)
_cell_length_b 5.314(1)
_cell_length_c 14.702(8)
_cell_volume 1071.9
_refine_ls_R_factor_all 0.055
_cod_database_code 1008380
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 0.192(1) -0.064(4) 0.118(1) 1. 0 d
Cr1 Cr3+ 8 f 0.372(3) 0.480(5) 0.125(2) 1. 0 d
Ca1 Ca2+ 4 e 0. 0.436(5) 0.25 1. 0 d
Cu1 Cu2+ 4 b 0. 0.5 0. 1. 0 d
F1 F1- 8 f 0.158(2) 0.198(3) 0.272(2) 1. 0 d
F2 F1- 8 f 0.413(2) 0.292(3) 0.021(2) 1. 0 d
F3 F1- 8 f 0.378(2) 0.200(3) 0.209(2) 1. 0 d
F4 F1- 8 f 0.369(2) 0.227(2) 0.547(2) 1. 0 d
F5 F1- 8 f 0.504(1) 0.417(2) 0.652(2) 1. 0 d
F6 F1- 8 f 0.243(2) 0.418(3) 0.091(1) 1. 0 d
F7 F1- 8 f 0.444(1) 0.049(3) 0.384(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cr3+ 3.000
Ca2+ 2.000
Cu2+ 2.000
F1- -1.000
|
1008381.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008381.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_1008381
loop_
_publ_author_name
'Qiang, X'
'Darriet, J'
'Tressaud, A'
'Soubeyroux, J L'
'Hagenmuller, P'
_publ_section_title
;
New heteronuclear trimers in fluorides with Usovite-type structure
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 637
_journal_page_last 645
_journal_paper_doi 10.1016/0025-5408(88)90027-X
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba2 Ca Cu Fe2 F14'
_chemical_formula_sum 'Ba2 Ca Cu F14 Fe2'
_chemical_name_systematic
;
Dibarium calcium copper diiron(III) fluoride
;
_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 91.47
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.748(1)
_cell_length_b 5.366(1)
_cell_length_c 14.811(1)
_cell_volume 1092.3
_refine_ls_R_factor_all 0.046
_cod_database_code 1008381
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 0.187(2) -0.067(4) 0.118(1) 1. 0 d
Fe1 Fe3+ 8 f 0.382(2) 0.478(4) 0.127(2) 1. 0 d
Ca1 Ca2+ 4 e 0. 0.428(4) 0.25 1. 0 d
Cu1 Cu2+ 4 b 0. 0.5 0. 1. 0 d
F1 F1- 8 f 0.163(2) 0.205(3) 0.277(1) 1. 0 d
F2 F1- 8 f 0.414(2) 0.298(3) 0.016(1) 1. 0 d
F3 F1- 8 f 0.375(2) 0.210(3) 0.207(1) 1. 0 d
F4 F1- 8 f 0.366(2) 0.230(3) 0.545(1) 1. 0 d
F5 F1- 8 f 0.511(2) 0.426(3) 0.655(1) 1. 0 d
F6 F1- 8 f 0.248(2) 0.421(3) 0.090(1) 1. 0 d
F7 F1- 8 f 0.449(2) 0.068(3) 0.384(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Ca2+ 2.000
Cu2+ 2.000
F1- -1.000
|
1008382.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008382.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_1008382
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8091(1)
_cell_length_b 3.8788(1)
_cell_length_c 11.6369(3)
_cell_volume 171.9
_refine_ls_R_factor_all 0.0207
_cod_database_code 1008382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.25(2) 0. 0. 0.25(2) 0. 0.25(2)
Y1 0.25(2) 0. 0. 0.25(2) 0. 0.25(2)
Cu1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu2 0.18(1) 0. 0. 0.18(1) 0. 0.18(1)
O1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
O2 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O3 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
O4 0.35(4) 0. 0. 0.35(4) 0. 0.35(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1845(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3772(1) 1. 0 d
O4 O2- 2 k 0.0219(19) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008383.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008383.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_1008383
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8093(1)
_cell_length_b 3.8787(1)
_cell_length_c 11.6376(3)
_cell_volume 171.9
_refine_ls_R_factor_all 0.0233
_cod_database_code 1008383
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.25(2) 0. 0. 0.25(2) 0. 0.25(2)
Y1 0.22(2) 0. 0. 0.22(2) 0. 0.22(2)
Cu1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu2 0.23(1) 0. 0. 0.23(1) 0. 0.23(1)
O1 0.44(2) 0. 0. 0.44(2) 0. 0.44(2)
O2 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
O3 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
O4 0.24(4) 0. 0. 0.24(4) 0. 0.24(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3548(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(1) 1. 0 d
O4 O2- 2 k 0.0228(17) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008384.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008384.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_1008384
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8097(1)
_cell_length_b 3.8788(1)
_cell_length_c 11.6397(3)
_cell_volume 172.0
_refine_ls_R_factor_all 0.0246
_cod_database_code 1008384
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Y1 0.26(2) 0. 0. 0.26(2) 0. 0.26(2)
Cu1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu2 0.23(1) 0. 0. 0.23(1) 0. 0.23(1)
O1 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
O2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O3 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
O4 0.30(4) 0. 0. 0.30(4) 0. 0.30(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3550(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1594(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3775(1) 1. 0 d
O4 O2- 2 k 0.0223(18) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008385.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008385.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_1008385
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8097(1)
_cell_length_b 3.8788(1)
_cell_length_c 11.6409(3)
_cell_volume 172.0
_refine_ls_R_factor_all 0.0231
_cod_database_code 1008385
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.26(2) 0. 0. 0.26(2) 0. 0.26(2)
Y1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu1 0.30(2) 0. 0. 0.30(2) 0. 0.30(2)
Cu2 0.22(1) 0. 0. 0.22(1) 0. 0.22(1)
O1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
O2 0.40(2) 0. 0. 0.40(2) 0. 0.40(2)
O3 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
O4 0.35(4) 0. 0. 0.35(4) 0. 0.35(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1594(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(2) 1. 0 d
O4 O2- 2 k 0.0225(19) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008386.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008386.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_1008386
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8099(1)
_cell_length_b 3.8789(1)
_cell_length_c 11.6425(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0222
_cod_database_code 1008386
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.30(2) 0. 0. 0.30(2) 0. 0.30(2)
Y1 0.31(2) 0. 0. 0.31(2) 0. 0.31(2)
Cu1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Cu2 0.25(1) 0. 0. 0.25(1) 0. 0.25(1)
O1 0.50(2) 0. 0. 0.50(2) 0. 0.50(2)
O2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O3 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O4 0.39(4) 0. 0. 0.39(4) 0. 0.39(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1846(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3782(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(2) 1. 0 d
O4 O2- 2 k 0.0209(21) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008387.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008387.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_1008387
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8102(1)
_cell_length_b 3.8791(1)
_cell_length_c 11.6445(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0248
_cod_database_code 1008387
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
Y1 0.30(2) 0. 0. 0.30(2) 0. 0.30(2)
Cu1 0.31(2) 0. 0. 0.31(2) 0. 0.31(2)
Cu2 0.26(1) 0. 0. 0.26(1) 0. 0.26(1)
O1 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
O2 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
O3 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O4 0.36(4) 0. 0. 0.36(4) 0. 0.36(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3550(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1593(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3775(2) 1. 0 d
O4 O2- 2 k 0.0254(16) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008388.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008388.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_1008388
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8109(1)
_cell_length_b 3.8793(1)
_cell_length_c 11.6477(3)
_cell_volume 172.2
_refine_ls_R_factor_all 0.0262
_cod_database_code 1008388
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
Y1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu1 0.31(2) 0. 0. 0.31(2) 0. 0.31(2)
Cu2 0.29(1) 0. 0. 0.29(1) 0. 0.29(1)
O1 0.50(2) 0. 0. 0.50(2) 0. 0.50(2)
O2 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
O3 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
O4 0.38(4) 0. 0. 0.38(4) 0. 0.38(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3549(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1589(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3776(2) 1. 0 d
O4 O2- 2 k 0.0249(17) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008389.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008389.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_1008389
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8115(1)
_cell_length_b 3.8795(1)
_cell_length_c 11.6512(3)
_cell_volume 172.3
_refine_ls_R_factor_all 0.0239
_cod_database_code 1008389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
Y1 0.34(2) 0. 0. 0.34(2) 0. 0.34(2)
Cu1 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
Cu2 0.30(1) 0. 0. 0.30(1) 0. 0.30(1)
O1 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O2 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
O3 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
O4 0.38(4) 0. 0. 0.38(4) 0. 0.38(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3553(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3783(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(2) 1. 0 d
O4 O2- 2 k 0.0271(16) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008390.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008390.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_1008390
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8121(1)
_cell_length_b 3.8798(1)
_cell_length_c 11.6542(3)
_cell_volume 172.4
_refine_ls_R_factor_all 0.0276
_cod_database_code 1008390
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
Y1 0.33(2) 0. 0. 0.33(2) 0. 0.33(2)
Cu1 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
Cu2 0.32(1) 0. 0. 0.32(1) 0. 0.32(1)
O1 0.56(2) 0. 0. 0.56(2) 0. 0.56(2)
O2 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
O3 0.44(2) 0. 0. 0.44(2) 0. 0.44(2)
O4 0.38(4) 0. 0. 0.38(4) 0. 0.38(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1843(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 2 k 0.0278(15) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008391.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008391.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_1008391
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8128(1)
_cell_length_b 3.8802(1)
_cell_length_c 11.6580(3)
_cell_volume 172.5
_refine_ls_R_factor_all 0.0279
_cod_database_code 1008391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
Y1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Cu1 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
Cu2 0.36(1) 0. 0. 0.36(1) 0. 0.36(1)
O1 0.57(2) 0. 0. 0.57(2) 0. 0.57(2)
O2 0.45(2) 0. 0. 0.45(2) 0. 0.45(2)
O3 0.47(2) 0. 0. 0.47(2) 0. 0.47(2)
O4 0.34(4) 0. 0. 0.34(4) 0. 0.34(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(2) 1. 0 d
O4 O2- 2 k 0.0307(13) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008392.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008392.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_1008392
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8136(1)
_cell_length_b 3.8806(1)
_cell_length_c 11.6620(3)
_cell_volume 172.6
_refine_ls_R_factor_all 0.0283
_cod_database_code 1008392
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
Y1 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
Cu1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu2 0.37(1) 0. 0. 0.37(1) 0. 0.37(1)
O1 0.62(2) 0. 0. 0.62(2) 0. 0.62(2)
O2 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
O3 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
O4 0.38(4) 0. 0. 0.38(4) 0. 0.38(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3778(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3781(2) 1. 0 d
O4 O2- 2 k 0.0321(13) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008393.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008393.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_1008393
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8143(1)
_cell_length_b 3.8812(1)
_cell_length_c 11.6662(3)
_cell_volume 172.7
_refine_ls_R_factor_all 0.0306
_cod_database_code 1008393
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
Y1 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
Cu1 0.44(2) 0. 0. 0.44(2) 0. 0.44(2)
Cu2 0.40(1) 0. 0. 0.40(1) 0. 0.40(1)
O1 0.64(2) 0. 0. 0.64(2) 0. 0.64(2)
O2 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O3 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O4 0.48(5) 0. 0. 0.48(5) 0. 0.48(5)
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 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1590(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3780(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 2 k 0.0313(19) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008394.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008394.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_1008394
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8148(1)
_cell_length_b 3.8815(1)
_cell_length_c 11.6681(3)
_cell_volume 172.8
_refine_ls_R_factor_all 0.0275
_cod_database_code 1008394
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
Y1 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
Cu1 0.40(2) 0. 0. 0.40(2) 0. 0.40(2)
Cu2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O1 0.67(2) 0. 0. 0.67(2) 0. 0.67(2)
O2 0.56(2) 0. 0. 0.56(2) 0. 0.56(2)
O3 0.47(2) 0. 0. 0.47(2) 0. 0.47(2)
O4 0.59(6) 0. 0. 0.59(6) 0. 0.59(6)
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 t 0.5 0.5 0.1848(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3784(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(2) 1. 0 d
O4 O2- 2 k 0.0307(17) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008395.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008395.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_1008395
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8151(1)
_cell_length_b 3.8817(1)
_cell_length_c 11.6699(3)
_cell_volume 172.8
_refine_ls_R_factor_all 0.0298
_cod_database_code 1008395
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
Y1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu1 0.46(2) 0. 0. 0.46(2) 0. 0.46(2)
Cu2 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
O1 0.66(2) 0. 0. 0.66(2) 0. 0.66(2)
O2 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O3 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O4 0.43(5) 0. 0. 0.43(5) 0. 0.43(5)
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 t 0.5 0.5 0.1843(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1590(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3780(2) 1. 0 d
O4 O2- 2 k 0.0336(13) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008396.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008396.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_1008396
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8158(1)
_cell_length_b 3.8822(1)
_cell_length_c 11.6737(3)
_cell_volume 172.9
_refine_ls_R_factor_all 0.0321
_cod_database_code 1008396
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.59(2) 0. 0. 0.59(2) 0. 0.59(2)
Y1 0.45(2) 0. 0. 0.45(2) 0. 0.45(2)
Cu1 0.46(2) 0. 0. 0.46(2) 0. 0.46(2)
Cu2 0.45(2) 0. 0. 0.45(2) 0. 0.45(2)
O1 0.68(2) 0. 0. 0.68(2) 0. 0.68(2)
O2 0.56(2) 0. 0. 0.56(2) 0. 0.56(2)
O3 0.55(2) 0. 0. 0.55(2) 0. 0.55(2)
O4 0.62(5) 0. 0. 0.62(5) 0. 0.62(5)
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 t 0.5 0.5 0.1847(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3778(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 2 k 0.0342(14) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008397.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008397.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_1008397
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8177(1)
_cell_length_b 3.8836(1)
_cell_length_c 11.6827(3)
_cell_volume 173.2
_refine_ls_R_factor_all 0.0343
_cod_database_code 1008397
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.64(2) 0. 0. 0.64(2) 0. 0.64(2)
Y1 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
Cu1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
Cu2 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O1 0.75(2) 0. 0. 0.75(2) 0. 0.75(2)
O2 0.62(2) 0. 0. 0.62(2) 0. 0.62(2)
O3 0.64(2) 0. 0. 0.64(2) 0. 0.64(2)
O4 0.50(5) 0. 0. 0.50(5) 0. 0.50(5)
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 t 0.5 0.5 0.1844(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3780(2) 1. 0 d
O4 O2- 2 k 0.0356(13) 0.5 0. 0.455(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008398.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008398.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_1008398
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8091(1)
_cell_length_b 3.8788(1)
_cell_length_c 11.6369(3)
_cell_volume 171.9
_refine_ls_R_factor_all 0.0207
_cod_database_code 1008398
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.25(2) 0. 0. 0.25(2) 0. 0.25(2)
Y1 0.25(2) 0. 0. 0.25(2) 0. 0.25(2)
Cu1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu2 0.18(1) 0. 0. 0.18(1) 0. 0.18(1)
O1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
O2 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O3 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
O4 0.94(9) 0. 0. 0.25(7) 0. 0.45(8)
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 t 0.5 0.5 0.1845(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3772(1) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008399.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/83/1008399.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_1008399
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8093(1)
_cell_length_b 3.8787(1)
_cell_length_c 11.6376(3)
_cell_volume 171.9
_refine_ls_R_factor_all 0.0232
_cod_database_code 1008399
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.25(2) 0. 0. 0.25(2) 0. 0.25(2)
Y1 0.22(2) 0. 0. 0.22(2) 0. 0.22(2)
Cu1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu2 0.23(1) 0. 0. 0.23(1) 0. 0.23(1)
O1 0.44(2) 0. 0. 0.44(2) 0. 0.44(2)
O2 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
O3 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
O4 0.91(8) 0. 0. 0.18(6) 0. 0.29(7)
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 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3548(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(1) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008400.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008400.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_1008400
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8097(1)
_cell_length_b 3.8788(1)
_cell_length_c 11.6397(3)
_cell_volume 172.0
_refine_ls_R_factor_all 0.0247
_cod_database_code 1008400
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Y1 0.26(2) 0. 0. 0.26(2) 0. 0.26(2)
Cu1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu2 0.23(1) 0. 0. 0.23(1) 0. 0.23(1)
O1 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
O2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O3 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
O4 0.92(9) 0. 0. 0.18(6) 0. 0.43(8)
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 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3550(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1594(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3775(1) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008401.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008401.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_1008401
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8097(1)
_cell_length_b 3.8788(1)
_cell_length_c 11.6409(3)
_cell_volume 172.0
_refine_ls_R_factor_all 0.0231
_cod_database_code 1008401
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.26(2) 0. 0. 0.26(2) 0. 0.26(2)
Y1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu1 0.30(2) 0. 0. 0.30(2) 0. 0.30(2)
Cu2 0.22(1) 0. 0. 0.22(1) 0. 0.22(1)
O1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
O2 0.40(2) 0. 0. 0.40(2) 0. 0.40(2)
O3 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
O4 0.99(9) 0. 0. 0.31(7) 0. 0.39(8)
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 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1594(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008402.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008402.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_1008402
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8099(1)
_cell_length_b 3.8789(1)
_cell_length_c 11.6425(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0222
_cod_database_code 1008402
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.30(2) 0. 0. 0.30(2) 0. 0.30(2)
Y1 0.31(2) 0. 0. 0.31(2) 0. 0.31(2)
Cu1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Cu2 0.25(1) 0. 0. 0.25(1) 0. 0.25(1)
O1 0.50(2) 0. 0. 0.50(2) 0. 0.50(2)
O2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O3 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O4 0.95(9) 0. 0. 0.32(7) 0. 0.45(8)
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 t 0.5 0.5 0.1846(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1595(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3782(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008403.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008403.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_1008403
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8102(1)
_cell_length_b 3.8791(1)
_cell_length_c 11.6445(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0249
_cod_database_code 1008403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
Y1 0.30(2) 0. 0. 0.30(2) 0. 0.30(2)
Cu1 0.31(2) 0. 0. 0.31(2) 0. 0.31(2)
Cu2 0.26(1) 0. 0. 0.26(1) 0. 0.26(1)
O1 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
O2 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
O3 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O4 1.17(10) 0. 0. 0.15(7) 0. 0.57(8)
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 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3550(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1593(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3775(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008404.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008404.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_1008404
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8109(1)
_cell_length_b 3.8793(1)
_cell_length_c 11.6477(3)
_cell_volume 172.2
_refine_ls_R_factor_all 0.0259
_cod_database_code 1008404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
Y1 0.28(2) 0. 0. 0.28(2) 0. 0.28(2)
Cu1 0.31(2) 0. 0. 0.31(2) 0. 0.31(2)
Cu2 0.29(1) 0. 0. 0.29(1) 0. 0.29(1)
O1 0.50(2) 0. 0. 0.50(2) 0. 0.50(2)
O2 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
O3 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
O4 1.14(10) 0. 0. 0.12(7) 0. 0.68(9)
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 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3549(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1589(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3776(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008405.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008405.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_1008405
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8115(1)
_cell_length_b 3.8795(1)
_cell_length_c 11.6512(3)
_cell_volume 172.3
_refine_ls_R_factor_all 0.0238
_cod_database_code 1008405
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
Y1 0.34(2) 0. 0. 0.34(2) 0. 0.34(2)
Cu1 0.35(2) 0. 0. 0.35(2) 0. 0.35(2)
Cu2 0.30(1) 0. 0. 0.30(1) 0. 0.30(1)
O1 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O2 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
O3 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
O4 1.37(11) 0. 0. 0.30(7) 0. 0.43(8)
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 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3553(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3783(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008406.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008406.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_1008406
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8121(1)
_cell_length_b 3.8798(1)
_cell_length_c 11.6542(3)
_cell_volume 172.4
_refine_ls_R_factor_all 0.0276
_cod_database_code 1008406
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
Y1 0.33(2) 0. 0. 0.33(2) 0. 0.33(2)
Cu1 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
Cu2 0.32(1) 0. 0. 0.32(1) 0. 0.32(1)
O1 0.56(2) 0. 0. 0.56(2) 0. 0.56(2)
O2 0.43(2) 0. 0. 0.43(2) 0. 0.43(2)
O3 0.44(2) 0. 0. 0.44(2) 0. 0.44(2)
O4 1.39(10) 0. 0. 0.12(7) 0. 0.64(9)
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 t 0.5 0.5 0.1843(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008407.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008407.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_1008407
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8128(1)
_cell_length_b 3.8802(1)
_cell_length_c 11.6580(3)
_cell_volume 172.5
_refine_ls_R_factor_all 0.0279
_cod_database_code 1008407
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
Y1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Cu1 0.39(2) 0. 0. 0.39(2) 0. 0.39(2)
Cu2 0.36(1) 0. 0. 0.36(1) 0. 0.36(1)
O1 0.57(2) 0. 0. 0.57(2) 0. 0.57(2)
O2 0.45(2) 0. 0. 0.45(2) 0. 0.45(2)
O3 0.47(2) 0. 0. 0.47(2) 0. 0.47(2)
O4 1.66(11) 0. 0. 0.16(7) 0. 0.48(8)
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 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008408.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008408.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_1008408
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8136(1)
_cell_length_b 3.8806(1)
_cell_length_c 11.6620(3)
_cell_volume 172.6
_refine_ls_R_factor_all 0.0282
_cod_database_code 1008408
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
Y1 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
Cu1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu2 0.37(1) 0. 0. 0.37(1) 0. 0.37(1)
O1 0.62(2) 0. 0. 0.62(2) 0. 0.62(2)
O2 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
O3 0.48(2) 0. 0. 0.48(2) 0. 0.48(2)
O4 1.83(12) 0. 0. 0.15(7) 0. 0.59(9)
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 t 0.5 0.5 0.1842(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1591(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3778(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3781(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008409.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008409.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_1008409
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8143(1)
_cell_length_b 3.8812(1)
_cell_length_c 11.6662(3)
_cell_volume 172.7
_refine_ls_R_factor_all 0.0304
_cod_database_code 1008409
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
Y1 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
Cu1 0.44(2) 0. 0. 0.44(2) 0. 0.44(2)
Cu2 0.40(1) 0. 0. 0.40(1) 0. 0.40(1)
O1 0.64(2) 0. 0. 0.64(2) 0. 0.64(2)
O2 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O3 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O4 1.82(12) 0. 0. 0.21(7) 0. 0.77(9)
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 t 0.5 0.5 0.1841(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1590(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3780(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008410.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008410.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_1008410
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8148(1)
_cell_length_b 3.8815(1)
_cell_length_c 11.6681(3)
_cell_volume 172.8
_refine_ls_R_factor_all 0.0274
_cod_database_code 1008410
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
Y1 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
Cu1 0.40(2) 0. 0. 0.40(2) 0. 0.40(2)
Cu2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O1 0.67(2) 0. 0. 0.67(2) 0. 0.67(2)
O2 0.56(2) 0. 0. 0.56(2) 0. 0.56(2)
O3 0.47(2) 0. 0. 0.47(2) 0. 0.47(2)
O4 1.68(14) 0. 0. 0.30(8) 0. 0.88(11)
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 t 0.5 0.5 0.1848(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3784(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008411.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008411.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_1008411
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8151(1)
_cell_length_b 3.8817(1)
_cell_length_c 11.6699(3)
_cell_volume 172.8
_refine_ls_R_factor_all 0.0295
_cod_database_code 1008411
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
Y1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu1 0.46(2) 0. 0. 0.46(2) 0. 0.46(2)
Cu2 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
O1 0.66(2) 0. 0. 0.66(2) 0. 0.66(2)
O2 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O3 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O4 2.05(13) 0. 0. 0.13(7) 0. 0.73(9)
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 t 0.5 0.5 0.1843(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3551(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1590(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3780(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008412.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008412.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_1008412
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8158(1)
_cell_length_b 3.8822(1)
_cell_length_c 11.6737(3)
_cell_volume 172.9
_refine_ls_R_factor_all 0.032
_cod_database_code 1008412
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.59(2) 0. 0. 0.59(2) 0. 0.59(2)
Y1 0.45(2) 0. 0. 0.45(2) 0. 0.45(2)
Cu1 0.46(2) 0. 0. 0.46(2) 0. 0.46(2)
Cu2 0.45(2) 0. 0. 0.45(2) 0. 0.45(2)
O1 0.68(2) 0. 0. 0.68(2) 0. 0.68(2)
O2 0.56(2) 0. 0. 0.56(2) 0. 0.56(2)
O3 0.55(2) 0. 0. 0.55(2) 0. 0.55(2)
O4 2.25(14) 0. 0. 0.29(8) 0. 0.98(10)
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 t 0.5 0.5 0.1847(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3778(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3778(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008413.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008413.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_1008413
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.91'
_chemical_formula_sum 'Ba2 Cu3 O6.91 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.91)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8177(1)
_cell_length_b 3.8836(1)
_cell_length_c 11.6827(3)
_cell_volume 173.2
_refine_ls_R_factor_all 0.0341
_cod_database_code 1008413
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.64(2) 0. 0. 0.64(2) 0. 0.64(2)
Y1 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
Cu1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
Cu2 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O1 0.75(2) 0. 0. 0.75(2) 0. 0.75(2)
O2 0.62(2) 0. 0. 0.62(2) 0. 0.62(2)
O3 0.64(2) 0. 0. 0.64(2) 0. 0.64(2)
O4 2.40(14) 0. 0. 0.17(7) 0. 0.78(10)
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 t 0.5 0.5 0.1844(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3552(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1588(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3779(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3780(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.91(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008414.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008414.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_1008414
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8103(1)
_cell_length_b 3.8789(1)
_cell_length_c 11.6287(3)
_cell_volume 171.9
_refine_ls_R_factor_all 0.0257
_cod_database_code 1008414
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.27(2) 0. 0. 0.27(2) 0. 0.27(2)
Y1 0.29(2) 0. 0. 0.29(2) 0. 0.29(2)
Cu1 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
Cu2 0.22(1) 0. 0. 0.22(1) 0. 0.22(1)
O1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
O2 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O3 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O4 0.22(4) 0. 0. 0.22(4) 0. 0.22(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1849(1) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3555(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1597(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3771(2) 1. 0 d
O4 O2- 2 k 0.0265(15) 0.5 0. 0.430(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008415.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008415.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_1008415
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8108(1)
_cell_length_b 3.8789(1)
_cell_length_c 11.6328(3)
_cell_volume 172.0
_refine_ls_R_factor_all 0.0262
_cod_database_code 1008415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Y1 0.33(2) 0. 0. 0.33(2) 0. 0.33(2)
Cu1 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
Cu2 0.25(1) 0. 0. 0.25(1) 0. 0.25(1)
O1 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O3 0.40(2) 0. 0. 0.40(2) 0. 0.40(2)
O4 0.24(4) 0. 0. 0.24(4) 0. 0.24(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1851(1) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3555(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1598(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(2) 1. 0 d
O4 O2- 2 k 0.0279(15) 0.5 0. 0.430(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008416.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008416.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_1008416
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8114(1)
_cell_length_b 3.8792(1)
_cell_length_c 11.6373(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0264
_cod_database_code 1008416
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
Y1 0.34(2) 0. 0. 0.34(2) 0. 0.34(2)
Cu1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu2 0.26(1) 0. 0. 0.26(1) 0. 0.26(1)
O1 0.55(2) 0. 0. 0.55(2) 0. 0.55(2)
O2 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
O3 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
O4 0.29(4) 0. 0. 0.29(4) 0. 0.29(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
Ba1 Ba2+ 2 t 0.5 0.5 0.1851(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3556(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1596(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3780(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(2) 1. 0 d
O4 O2- 2 k 0.0286(19) 0.5 0. 0.430(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008417.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008417.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_1008417
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8142(1)
_cell_length_b 3.8807(1)
_cell_length_c 11.6527(3)
_cell_volume 172.5
_refine_ls_R_factor_all 0.0314
_cod_database_code 1008417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
Y1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu1 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
Cu2 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O1 0.67(2) 0. 0. 0.67(2) 0. 0.67(2)
O2 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O3 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O4 0.38(5) 0. 0. 0.38(5) 0. 0.38(5)
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 t 0.5 0.5 0.1853(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3559(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1596(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3775(2) 1. 0 d
O4 O2- 2 k 0.0343(14) 0.5 0. 0.430(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008418.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008418.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_1008418
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8180(1)
_cell_length_b 3.8835(1)
_cell_length_c 11.6726(3)
_cell_volume 173.1
_refine_ls_R_factor_all 0.035
_cod_database_code 1008418
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.65(2) 0. 0. 0.65(2) 0. 0.65(2)
Y1 0.54(2) 0. 0. 0.54(2) 0. 0.54(2)
Cu1 0.59(2) 0. 0. 0.59(2) 0. 0.59(2)
Cu2 0.50(2) 0. 0. 0.50(2) 0. 0.50(2)
O1 0.80(2) 0. 0. 0.80(2) 0. 0.80(2)
O2 0.65(3) 0. 0. 0.65(3) 0. 0.65(3)
O3 0.62(3) 0. 0. 0.62(3) 0. 0.62(3)
O4 0.58(6) 0. 0. 0.58(6) 0. 0.58(6)
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 t 0.5 0.5 0.1857(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3560(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1592(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3782(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(2) 1. 0 d
O4 O2- 2 k 0.0377(14) 0.5 0. 0.430(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008419.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008419.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_1008419
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8103(1)
_cell_length_b 3.8789(1)
_cell_length_c 11.6287(3)
_cell_volume 171.9
_refine_ls_R_factor_all 0.0257
_cod_database_code 1008419
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.27(2) 0. 0. 0.27(2) 0. 0.27(2)
Y1 0.29(2) 0. 0. 0.29(2) 0. 0.29(2)
Cu1 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
Cu2 0.22(1) 0. 0. 0.22(1) 0. 0.22(1)
O1 0.51(2) 0. 0. 0.51(2) 0. 0.51(2)
O2 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O3 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O4 1.18(10) 0. 0. 0.18(7) 0. 0.21(8)
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 t 0.5 0.5 0.1849(1) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3555(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1597(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3771(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.86(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008420.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008420.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_1008420
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8108(1)
_cell_length_b 3.8789(1)
_cell_length_c 11.6328(3)
_cell_volume 172.0
_refine_ls_R_factor_all 0.0262
_cod_database_code 1008420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.32(2) 0. 0. 0.32(2) 0. 0.32(2)
Y1 0.33(2) 0. 0. 0.33(2) 0. 0.33(2)
Cu1 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
Cu2 0.25(1) 0. 0. 0.25(1) 0. 0.25(1)
O1 0.53(2) 0. 0. 0.53(2) 0. 0.53(2)
O2 0.38(2) 0. 0. 0.38(2) 0. 0.38(2)
O3 0.40(2) 0. 0. 0.40(2) 0. 0.40(2)
O4 1.32(10) 0. 0. 0.18(7) 0. 0.24(8)
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 t 0.5 0.5 0.1851(1) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3555(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1598(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3773(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.86(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008421.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008421.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_1008421
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8114(1)
_cell_length_b 3.8792(1)
_cell_length_c 11.6373(3)
_cell_volume 172.1
_refine_ls_R_factor_all 0.0265
_cod_database_code 1008421
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.36(2) 0. 0. 0.36(2) 0. 0.36(2)
Y1 0.34(2) 0. 0. 0.34(2) 0. 0.34(2)
Cu1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu2 0.26(1) 0. 0. 0.26(1) 0. 0.26(1)
O1 0.55(2) 0. 0. 0.55(2) 0. 0.55(2)
O2 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
O3 0.41(2) 0. 0. 0.41(2) 0. 0.41(2)
O4 1.42(11) 0. 0. 0.18(7) 0. 0.35(9)
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 t 0.5 0.5 0.1851(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3556(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1596(1) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3780(1) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3774(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.86(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008422.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008422.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_1008422
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8142(1)
_cell_length_b 3.8807(1)
_cell_length_c 11.6527(3)
_cell_volume 172.5
_refine_ls_R_factor_all 0.0312
_cod_database_code 1008422
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
Y1 0.42(2) 0. 0. 0.42(2) 0. 0.42(2)
Cu1 0.49(2) 0. 0. 0.49(2) 0. 0.49(2)
Cu2 0.37(2) 0. 0. 0.37(2) 0. 0.37(2)
O1 0.67(2) 0. 0. 0.67(2) 0. 0.67(2)
O2 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O3 0.52(2) 0. 0. 0.52(2) 0. 0.52(2)
O4 2.22(14) 0. 0. 0.31(8) 0. 0.33(9)
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 t 0.5 0.5 0.1853(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3559(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1596(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3781(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3775(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.86(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008423.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008423.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_1008423
loop_
_publ_author_name
'Francois, M'
'Junod, A'
'Yvon, K'
'Hewat, A W'
'Capponi, J J'
'Strobel, P'
'Marezio, M'
'Fischer, P'
_publ_section_title
;
A study of the Cu-O chains in the high T~c~ superconductor Y Ba~2~
Cu~3~ O~7~ by high resolution neutron powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1117
_journal_page_last 1125
_journal_paper_doi 10.1016/0038-1098(88)90335-3
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.86'
_chemical_formula_sum 'Ba2 Cu3 O6.86 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.86)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8180(1)
_cell_length_b 3.8835(1)
_cell_length_c 11.6726(3)
_cell_volume 173.1
_refine_ls_R_factor_all 0.0348
_cod_database_code 1008423
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Ba1 0.65(2) 0. 0. 0.65(2) 0. 0.65(2)
Y1 0.54(2) 0. 0. 0.54(2) 0. 0.54(2)
Cu1 0.59(2) 0. 0. 0.59(2) 0. 0.59(2)
Cu2 0.50(2) 0. 0. 0.50(2) 0. 0.50(2)
O1 0.80(2) 0. 0. 0.80(2) 0. 0.80(2)
O2 0.65(3) 0. 0. 0.65(3) 0. 0.65(3)
O3 0.62(3) 0. 0. 0.62(3) 0. 0.62(3)
O4 2.92(18) 0. 0. 0.40(9) 0. 0.59(11)
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 t 0.5 0.5 0.1857(2) 1. 0 d
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.3560(1) 1. 0 d
O1 O2- 2 q 0. 0. 0.1592(2) 1. 0 d
O2 O2- 2 s 0.5 0. 0.3782(2) 1. 0 d
O3 O2- 2 r 0. 0.5 0.3777(2) 1. 0 d
O4 O2- 1 e 0. 0.5 0. 0.86(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1008424.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008424.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_1008424
loop_
_publ_author_name
'Obradors, X'
'Labarta, A'
'Isalgue, A'
'Tejada, J'
'Rodriguez, J'
'Pernet, M'
_publ_section_title
;
Magnetic frustration and lattice dimensionality in Sr Cr~8~ Ga~4~ O~19~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 189
_journal_page_last 192
_journal_paper_doi 10.1016/0038-1098(88)90885-X
_journal_volume 65
_journal_year 1988
_chemical_formula_structural 'Sr Cr7.87 Ga4.13 O19'
_chemical_formula_sum 'Cr7.87 Ga4.13 O19 Sr'
_chemical_name_systematic
;
Strontium chromium gallium oxide (1/7.9/4.1/19)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.7993(1)
_cell_length_b 5.7993(1)
_cell_length_c 22.6584(3)
_cell_volume 660.0
_refine_ls_R_factor_all 0.032
_cod_duplicate_entry 1006009
_cod_database_code 1008424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,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
Sr1 Sr2+ 2 b 0. 0. 0.25 1. 0 d
Ga1 Ga3+ 2 a 0. 0. 0. 0.04 0 d
Cr1 Cr3+ 2 a 0. 0. 0. 0.96 0 d
Ga2 Ga3+ 4 e 0. 0. 0.2561(3) 0.5 0 d
Ga3 Ga3+ 4 f 0.3333 0.6667 0.0282(1) 1. 0 d
Ga4 Ga3+ 4 f 0.3333 0.6667 0.1925(2) 0.135(15) 0 d
Cr2 Cr3+ 4 f 0.3333 0.6667 0.1925(2) 0.865(15) 0 d
Ga5 Ga3+ 12 k 0.1681(4) 0.3362(4) -0.1084(1) 0.1367 0 d
Cr3 Cr3+ 12 k 0.1681(4) 0.3362(4) -0.1084(1) 0.8633 0 d
O1 O2- 4 e 0. 0. 0.1515(1) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0545(1) 1. 0 d
O3 O2- 6 h 0.1821(2) 0.3642(2) 0.25 1. 0 d
O4 O2- 12 k 0.1567(2) 0.3134(4) 0.0528(1) 1. 0 d
O5 O2- 12 k 0.5053(2) 0.0106(4) 0.1510(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ga3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1008425.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008425.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_1008425
loop_
_publ_author_name
'Choisnet, J'
'Bassat, J M'
'Pilliere, H'
'Odier, P'
'Leblanc, M'
_publ_section_title
;
A re-investigation of the crystal structure of La~2~ Ni O~4~ Non
stoichiometry and "La O" layers
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 1245
_journal_page_last 1249
_journal_paper_doi 10.1016/0038-1098(88)90044-0
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'La1.9 Ni O3.93'
_chemical_formula_sum 'La1.9 Ni O3.93'
_chemical_name_systematic 'Lanthanum nickel oxide (1.9/1/3.9)'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.869(1)
_cell_length_b 3.869(1)
_cell_length_c 12.664(3)
_cell_volume 189.6
_refine_ls_R_factor_all 0.044
_cod_duplicate_entry 1000250
_cod_database_code 1008425
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-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-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
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,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
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
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,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
La1 0.0107(4) 0. 0. 0.0107(4) 0. 0.0033(5)
Ni1 0.0089(9) 0. 0. 0.0089(9) 0. 0.0124(12)
O1 0.0417(71) 0. 0. 0.0007(71) 0. 0.0061(56)
O2 0.0146(57) 0. 0. 0.0160(59) 0. 0.0190(53)
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
La1 La3+ 4 e 0. 0. 0.3717(1) 0.95 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0. 0. 0.1771(11) 0.965 0 d
O2 O2- 4 c 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.160
O2- -2.000
|
1008426.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008426.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_1008426
loop_
_publ_author_name
'Bordet, P'
'Hodeau, J L'
'Strobel, P'
'Marezio, M'
'Santoro, A'
_publ_section_title
;
Neutron and electron diffraction study of Y Ba~2~ Cu2~2~ CU1~.77~
Fe~.23~ O~7.13~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 435
_journal_page_last 439
_journal_paper_doi 10.1016/0038-1098(88)90872-1
_journal_volume 66
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu2.77 Fe.23 O7.13'
_chemical_formula_sum 'Ba2 Cu2.77 Fe0.23 O7.13 Y'
_chemical_name_systematic
;
Yttrium barium copper iron oxide (1/2/2.8/.2/7.1)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8674(0)
_cell_length_b 3.8674(0)
_cell_length_c 11.6687(2)
_cell_volume 174.5
_refine_ls_R_factor_all 0.0285
_cod_original_formula_sum 'Ba2 Cu2.77 Fe.23 O7.13 Y'
_cod_database_code 1008426
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-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
Y1 Y3+ 1 d 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.1855(1) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 0.77(3) 0 d
Fe1 Fe4+ 1 a 0. 0. 0. 0.23(3) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.35655(9) 1. 0 d
O1 O2- 2 g 0. 0. 0.1575(2) 1. 0 d
O2 O2- 4 i 0.5 0. 0.37803(8) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.564(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.500
Fe4+ 3.500
O2- -2.000
|
1008427.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008427.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_1008427
loop_
_publ_author_name
'Protas, J'
'Marnier, G'
'Boulanger, B'
'Menaert, B'
_publ_section_title 'Structure cristalline de Cs Ti O (As O~4~)'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1123
_journal_page_last 1125
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Cs Ti O (As O4)'
_chemical_formula_sum 'As Cs O5 Ti'
_chemical_name_systematic 'Caesium titanium oxide arsenate'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2ac -2n'
_symmetry_space_group_name_H-M 'P n 21 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.486(2)
_cell_length_b 10.688(1)
_cell_length_c 6.8616(7)
_cell_volume 989.0
_refine_ls_R_factor_all 0.027
_cod_database_code 1008427
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
Ti1 Ti4+ 4 a 0.37236(6) 0. 0.5032(1) 1. 0 d
Ti2 Ti4+ 4 a 0.25168(7) 0.25165(9) 0.2655(1) 1. 0 d
As1 As5+ 4 a 0.50117(4) 0.25561(6) 0.32609(6) 1. 0 d
As2 As5+ 4 a 0.17764(3) 0.51011(6) 0.50102(8) 1. 0 d
Cs1 Cs1+ 4 a 0.38665(3) 0.35427(6) 0.78585(5) 1. 0 d
Cs2 Cs1+ 4 a 0.11062(3) 0.09679(5) 0.69831(5) 1. 0 d
O1 O2- 4 a 0.4861(3) 0.1359(4) 0.4754(7) 1. 0 d
O2 O2- 4 a 0.5154(3) 0.3884(4) 0.4605(6) 1. 0 d
O3 O2- 4 a 0.3977(3) 0.2819(4) 0.1911(6) 1. 0 d
O4 O2- 4 a 0.6023(3) 0.2359(4) 0.1841(6) 1. 0 d
O5 O2- 4 a 0.2158(3) 0.6411(4) -0.0580(6) 1. 0 d
O6 O2- 4 a 0.2176(3) 0.3923(4) 0.0577(6) 1. 0 d
O7 O2- 4 a 0.1106(3) 0.5481(4) 0.3012(6) 1. 0 d
O8 O2- 4 a 0.1108(3) 0.4734(4) 0.7008(6) 1. 0 d
O9 O2- 4 a 0.2543(3) 0.6356(4) 0.5476(6) 1. 0 d
O10 O2- 4 a 0.2560(3) 0.3940(4) 0.4488(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
As5+ 5.000
Cs1+ 1.000
O2- -2.000
|
1008428.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008428.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_1008428
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. I. Structure of anhydrous
potassium cyclo-hexaphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1273
_journal_page_last 1275
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'K6 (P6 O18)'
_chemical_formula_sum 'K6 O18 P6'
_chemical_name_systematic 'Potassium cyclo-hexaphosphate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.753(6)
_cell_length_b 15.753(6)
_cell_length_c 15.753(6)
_cell_volume 3909.2
_refine_ls_R_factor_all 0.023
_cod_database_code 1008428
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
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-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
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+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
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 b 0. 0. 0.5 1. 0 d
K2 K1+ 4 a 0.5 0. 0.5 1. 0 d
K3 K1+ 8 c 0.73249(3) 0.73249(3) 0.73249(3) 1. 0 d
K4 K1+ 24 d 0.75612(3) 0.62017(3) 0.94141(3) 1. 0 d
K5 K1+ 8 c 0.12827(3) 0.12827(3) 0.12827(3) 1. 0 d
P1 P5+ 24 d 0.57798(3) 0.55892(3) 0.77471(3) 1. 0 d
P2 P5+ 24 d 0.65484(3) 0.82806(3) 0.95358(3) 1. 0 d
O1 O2- 24 d 0.59398(9) 0.5116(1) 0.6851(1) 1. 0 d
O2 O2- 24 d 0.5236(1) 0.63882(9) 0.7443(1) 1. 0 d
O3 O2- 24 d 0.5241(1) 0.5033(1) 0.8271(1) 1. 0 d
O4 O2- 24 d 0.6587(1) 0.5923(1) 0.8088(1) 1. 0 d
O5 O2- 24 d 0.5748(1) 0.8556(1) 0.9129(1) 1. 0 d
O6 O2- 24 d 0.7251(1) 0.7959(1) 0.9003(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1008429.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008429.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_1008429
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
C O~3~^2-^ - isostere Anionen in Cs~5~ Si P~3~, Cs~5~ Si As~3~, Cs~5~
Ge P~3~ und Cs~5~ Ge As~3~
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 92
_journal_page_last 93
_journal_paper_doi 10.1002/ange.19901020127
_journal_volume 102
_journal_year 1990
_chemical_formula_structural 'Cs5 (Si P3)'
_chemical_formula_sum 'Cs5 P3 Si'
_chemical_name_systematic 'Caesium triphosphidosilicate'
_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 14.144(4)
_cell_length_b 5.995(2)
_cell_length_c 15.500(4)
_cell_volume 1314.3
_refine_ls_R_factor_all 0.0569
_cod_database_code 1008429
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_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 0.0253(5) 0. .0000(4) 0.0293(6) 0. 0.0331(6)
Cs2 0.0388(6) 0. 0.0001(5) 0.0310(6) 0. 0.0229(5)
Cs3 0.0298(6) 0. -0.0027(5) 0.0293(6) 0. 0.0422(7)
Cs4 0.0342(6) 0. -0.0027(4) 0.0277(5) 0. 0.0257(5)
Cs5 0.0348(7) 0. -0.0099(6) 0.0482(8) 0. 0.0569(9)
Si1 0.0152(18) 0. -0.0002(16) 0.0167(19) 0. 0.0228(21)
P1 0.0187(19) 0. 0.0010(16) 0.0320(24) 0. 0.0222(19)
P2 0.0212(20) 0. 0.0023(16) 0.0330(24) 0. 0.0213(20)
P3 0.0205(19) 0. -0.0095(17) 0.0333(25) 0. 0.0267(22)
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 0.5623(1) 0.25 0.4516(1) 1. 0 d
Cs2 Cs1+ 4 c 0.6173(1) 0.25 0.6879(1) 1. 0 d
Cs3 Cs1+ 4 c 0.8540(1) 0.25 0.5505(1) 1. 0 d
Cs4 Cs1+ 4 c 0.2762(1) 0.25 0.2051(1) 1. 0 d
Cs5 Cs1+ 4 c 0.0473(1) 0.25 0.3482(1) 1. 0 d
Si1 Si4+ 4 c 0.2602(3) 0.25 0.5640(3) 1. 0 d
P1 P3- 4 c 0.1080(3) 0.25 0.5859(3) 1. 0 d
P2 P3- 4 c 0.3066(3) 0.25 0.4298(3) 1. 0 d
P3 P3- 4 c 0.3627(3) 0.25 0.6716(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Si4+ 4.000
P3- -3.000
|
1008430.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008430.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_1008430
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
C O~3~^2-^ - isostere Anionen in Cs~5~ Si P~3~, Cs~5~ Si As~3~, Cs~5~
Ge P~3~ und Cs~5~ Ge As~3~
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 92
_journal_page_last 93
_journal_paper_doi 10.1002/ange.19901020127
_journal_volume 102
_journal_year 1990
_chemical_formula_structural 'Cs5 (Si As3)'
_chemical_formula_sum 'As3 Cs5 Si'
_chemical_name_systematic 'Caesium triarsenidosilicate'
_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 14.467(4)
_cell_length_b 6.043(2)
_cell_length_c 15.820(4)
_cell_volume 1383.0
_refine_ls_R_factor_all 0.0539
_cod_database_code 1008430
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_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 0.0256(5) 0. -0.0012(4) 0.0269(5) 0. 0.0324(5)
Cs2 0.0369(6) 0. 0.0009(4) 0.0261(5) 0. 0.0202(5)
Cs3 0.0272(5) 0. -0.0032(5) 0.0260(6) 0. 0.0376(6)
Cs4 0.0356(6) 0. -0.0021(4) 0.0235(5) 0. 0.0221(5)
Cs5 0.0354(7) 0. -0.0081(6) 0.0414(8) 0. 0.0517(8)
Si1 0.0157(17) 0. -0.0007(15) 0.0140(18) 0. 0.0179(18)
As1 0.0149(7) 0. 0.0008(6) 0.0283(9) 0. 0.0200(7)
As2 0.0200(7) 0. 0.0037(6) 0.0280(9) 0. 0.0177(7)
As3 0.0228(8) 0. -0.0120(7) 0.0261(9) 0. 0.0253(3)
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 0.5675(1) 0.25 0.4523(1) 1. 0 d
Cs2 Cs1+ 4 c 0.6201(1) 0.25 0.6864(1) 1. 0 d
Cs3 Cs1+ 4 c 0.8550(1) 0.25 0.5497(1) 1. 0 d
Cs4 Cs1+ 4 c 0.2791(1) 0.25 0.2041(1) 1. 0 d
Cs5 Cs1+ 4 c 0.0508(1) 0.25 0.3450(1) 1. 0 d
Si1 Si4+ 4 c 0.2604(3) 0.25 0.5666(3) 1. 0 d
As1 As3- 4 c 0.1044(1) 0.25 0.5877(1) 1. 0 d
As2 As3- 4 c 0.3035(1) 0.25 0.4290(1) 1. 0 d
As3 As3- 4 c 0.3675(1) 0.25 0.6769(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Si4+ 4.000
As3- -3.000
|
1008431.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008431.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_1008431
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
C O~3~^2-^ - isostere Anionen in Cs~5~ Si P~3~, Cs~5~ Si As~3~, Cs~5~
Ge P~3~ und Cs~5~ Ge As~3~
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 92
_journal_page_last 93
_journal_paper_doi 10.1002/ange.19901020127
_journal_volume 102
_journal_year 1990
_chemical_formula_structural 'Cs5 (Ge P3)'
_chemical_formula_sum 'Cs5 Ge P3'
_chemical_name_systematic 'Caesium triphosphidogermanate'
_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 14.311(4)
_cell_length_b 5.994(2)
_cell_length_c 15.618(4)
_cell_volume 1339.7
_refine_ls_R_factor_all 0.0829
_cod_database_code 1008431
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_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 0.0291(7) 0. -0.0015(6) 0.0313(7) 0. 0.0346(7)
Cs2 0.0423(8) 0. 0.0010(6) 0.0313(7) 0. 0.0225(6)
Cs3 0.0320(7) 0. -0.0043(7) 0.0329(8) 0. 0.0456(9)
Cs4 0.0373(8) 0. -0.0021(6) 0.0269(7) 0. 0.0257(7)
Cs5 0.0369(9) 0. -0.0126(9) 0.0531(11) 0. 0.0673(13)
Ge1 0.0172(9) 0. -0.0011(8) 0.022(1) 0. 0.0199(10)
P1 0.0199(24) 0. -0.0027(20) 0.0349(30) 0. 0.0211(25)
P2 0.0233(25) 0. 0.0069(21) 0.0344(31) 0. 0.0241(25)
P3 0.0208(25) 0. -0.0111(21) 0.0400(33) 0. 0.0243(26)
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 0.5619(1) 0.25 0.4506(1) 1. 0 d
Cs2 Cs1+ 4 c 0.6173(1) 0.25 0.6878(1) 1. 0 d
Cs3 Cs1+ 4 c 0.8543(1) 0.25 0.5513(1) 1. 0 d
Cs4 Cs1+ 4 c 0.2755(1) 0.25 0.2055(1) 1. 0 d
Cs5 Cs1+ 4 c 0.0472(1) 0.25 0.3476(1) 1. 0 d
Ge1 Ge4+ 4 c 0.2613(1) 0.25 0.5651(1) 1. 0 d
P1 P3- 4 c 0.1044(4) 0.25 0.5868(4) 1. 0 d
P2 P3- 4 c 0.3080(4) 0.25 0.4264(4) 1. 0 d
P3 P3- 4 c 0.3660(4) 0.25 0.6753(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ge4+ 4.000
P3- -3.000
|
1008432.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008432.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_1008432
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
'Somer, M'
_publ_section_title
;
C O~3~^2-^ - isostere Anionen in Cs~5~ Si P~3~, Cs~5~ Si As~3~, Cs~5~
Ge P~3~ und Cs~5~ Ge As~3~
;
_journal_coden_ASTM ANCEAD
_journal_name_full 'Angewandte Chemie (German Edition)'
_journal_page_first 92
_journal_page_last 93
_journal_paper_doi 10.1002/ange.19901020127
_journal_volume 102
_journal_year 1990
_chemical_formula_structural 'Cs5 (Ge As3)'
_chemical_formula_sum 'As3 Cs5 Ge'
_chemical_name_systematic 'Caesium triarsenidogermanate'
_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 14.615(4)
_cell_length_b 6.045(2)
_cell_length_c 15.964(4)
_cell_volume 1410.4
_refine_ls_R_factor_all 0.0765
_cod_database_code 1008432
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_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 0.0286(9) 0. -0.0012(8) 0.0315(10) 0. 0.0368(10)
Cs2 0.0430(11) 0. 0.0018(8) 0.0315(10) 0. 0.0241(8)
Cs3 0.0321(9) 0. -0.0039(8) 0.0293(10) 0. 0.0393(11)
Cs4 0.0394(10) 0. -0.0015(7) 0.0277(9) 0. 0.0260(9)
Cs5 0.0368(11) 0. -0.0049(10) 0.0438(13) 0. 0.0571(14)
Ge1 0.0196(12) 0. -0.0002(10) 0.0173(12) 0. 0.0174(12)
As1 0.0167(12) 0. 0.0002(10) 0.0322(15) 0. 0.0214(13)
As2 0.0263(14) 0. 0.0027(11) 0.0287(15) 0. 0.0220(18)
As3 0.0239(14) 0. -0.0102(12) 0.0317(16) 0. 0.0310(15)
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 0.5647(1) 0.25 0.4503(1) 1. 0 d
Cs2 Cs1+ 4 c 0.6198(1) 0.25 0.6860(1) 1. 0 d
Cs3 Cs1+ 4 c 0.8545(1) 0.25 0.5486(1) 1. 0 d
Cs4 Cs1+ 4 c 0.2789(1) 0.25 0.2060(1) 1. 0 d
Cs5 Cs1+ 4 c 0.0512(2) 0.25 0.3448(2) 1. 0 d
Ge1 Ge4+ 4 c 0.2607(2) 0.25 0.5685(2) 1. 0 d
As1 As3- 4 c 0.1010(2) 0.25 0.5886(2) 1. 0 d
As2 As3- 4 c 0.3103(2) 0.25 0.4280(2) 1. 0 d
As3 As3- 4 c 0.3662(2) 0.25 0.6824(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Ge4+ 4.000
As3- -3.000
|
1008433.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008433.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_1008433
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. III. Structure of dilithium
dimanganese cyclo-hexaphosphate decahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1856
_journal_page_last 1858
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Li2 Mn2 (P6 O18) (H2 O)10'
_chemical_formula_sum 'H20 Li2 Mn2 O28 P6'
_chemical_name_systematic
;
Dilithium dimanganese cyclo-hexaphosphate decahydrate
;
_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 118.31(5)
_cell_angle_beta 110.62(5)
_cell_angle_gamma 86.27(5)
_cell_formula_units_Z 1
_cell_length_a 7.286(5)
_cell_length_b 9.761(7)
_cell_length_c 10.026(6)
_cell_volume 583.0
_refine_ls_R_factor_all 0.027
_cod_database_code 1008433
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
Mn1 Mn2+ 2 i -0.56256(5) 0.28899(4) 0.19191(4) 1. 0 d
Li1 Li1+ 2 i 0.1120(7) 0.3101(5) 0.6684(5) 1. 0 d
P1 P5+ 2 i 0.00549(9) -0.15256(7) 0.15455(6) 1. 0 d
P2 P5+ 2 i -0.16798(8) 0.32446(7) 0.10561(6) 1. 0 d
P3 P5+ 2 i -0.09358(9) -0.19103(7) -0.30093(6) 1. 0 d
O1 O2- 2 i 0.1289(3) 0.0118(2) 0.2211(2) 1. 0 d
O2 O2- 2 i -0.1376(3) 0.2675(2) -0.0623(2) 1. 0 d
O3 O2- 2 i -0.0275(3) 0.1777(2) -0.2937(2) 1. 0 d
O4 O2- 2 i 0.1954(3) 0.1636(2) -0.0388(2) 1. 0 d
O5 O2- 2 i 0.0467(3) 0.5224(2) 0.7719(2) 1. 0 d
O6 O2- 2 i -0.3857(3) 0.3108(2) 0.0656(2) 1. 0 d
O7 O2- 2 i -0.7249(3) 0.2834(2) 0.3352(2) 1. 0 d
O8 O2- 2 i 0.0238(3) 0.2345(2) -0.5634(2) 1. 0 d
O9 O2- 2 i -0.0854(3) 0.1897(2) 0.1504(2) 1. 0 d
O10 O2- 2 i 0.6076(3) 0.7076(2) 0.2379(2) 1. 2 d
O11 O2- 2 i 0.3707(4) 0.9771(3) 0.5613(3) 1. 2 d
O12 O2- 2 i 0.6919(3) 0.4029(3) 0.4212(3) 1. 2 d
O13 O2- 2 i 0.6578(3) 0.4817(3) 0.7596(3) 1. 2 d
O14 O2- 2 i -0.5398(3) -0.0695(2) -0.1746(2) 1. 2 d
H1 H1+ 2 i 0.554(7) 0.690(5) 0.147(5) 1. 0 d
H2 H1+ 2 i 0.617(7) 0.798(5) 0.304(5) 1. 0 d
H3 H1+ 2 i 0.65(1) 0.932(8) 0.375(8) 1. 0 d
H4 H1+ 2 i 0.252(8) 0.921(6) 0.473(6) 1. 0 d
H5 H1+ 2 i 0.698(7) 0.495(5) 0.496(5) 1. 0 d
H6 H1+ 2 i 0.217(7) 0.632(5) 0.559(5) 1. 0 d
H7 H1+ 2 i 0.747(6) 0.471(5) 0.768(5) 1. 0 d
H8 H1+ 2 i 0.394(7) 0.573(5) 0.246(5) 1. 0 d
H9 H1+ 2 i 0.392(7) -0.022(5) 0.868(5) 1. 0 d
H10 H1+ 2 i 0.438(8) 0.937(6) 0.746(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
Li1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008434.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008434.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_1008434
loop_
_publ_author_name
'Collomb, A'
'Hadj Farhat, M A'
'Joubert, J C'
_publ_section_title
;
Cobalt Location in the Y-Type Hexagonal Ferrite : Ba Co Fe~6~ O~11~
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 453
_journal_page_last 458
_journal_paper_doi 10.1016/0025-5408(89)90027-5
_journal_volume 24
_journal_year 1989
_chemical_formula_structural 'Ba Co Fe6 O11'
_chemical_formula_sum 'Ba Co Fe6 O11'
_chemical_name_systematic 'Barium cobalt hexairon(III) oxide'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 5.894(1)
_cell_length_b 5.894(1)
_cell_length_c 43.742(6)
_cell_volume 1316.0
_refine_ls_R_factor_all 0.035
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008434
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-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+ 6 c 0. 0. 0.2993(6) 1. 0 d
Fe1 Fe3+ 6 c 0. 0. 0.3776(3) 1. 0 d
Co1 Co2+ 6 c 0. 0. 0.1510(5) 0.27(2) 0 d
Fe2 Fe3+ 6 c 0. 0. 0.1510(5) 0.73(2) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.0651(3) 1. 0 d
Co2 Co2+ 3 b 0. 0. 0.5 0.09(4) 0 d
Fe4 Fe3+ 3 b 0. 0. 0.5 0.91(4) 0 d
Co3 Co2+ 18 h 0.5022(9) -0.5022(9) 0.1092(2) 0.20(2) 0 d
Fe5 Fe3+ 18 h 0.5022(9) -0.5022(9) 0.1092(2) 0.80(2) 0 d
Co4 Co2+ 3 a 0. 0. 0. 0.18(3) 0 d
Fe6 Fe3+ 3 a 0. 0. 0. 0.82(3) 0 d
O1 O2- 6 c 0. 0. 0.4203(4) 1. 0 d
O2 O2- 6 c 0. 0. 0.1962(6) 1. 0 d
O3 O2- 18 h 0.1564(19) -0.1564(19) 0.0288(3) 1. 0 d
O4 O2- 18 h 0.8284(10) -0.8284(10) 0.0852(3) 1. 0 d
O5 O2- 18 h 0.1794(16) -0.1794(16) 0.1378(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Co2+ 2.000
O2- -2.000
|
1008435.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008435.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_1008435
loop_
_publ_author_name
'Bourgault, D'
'Martin, C'
'Michel, C'
'Hervieu, M'
'Provost, J'
'Raveau, B'
_publ_section_title
;
Tl~1-x~ Pr~x~ Sr~2-y~ Pr~y~ Cu O~5-$~-delta: First Member of the Family
Tl A~2~ Ca~m-1~ Cu~m~ O~2m+ ~(A= Ba, Sr)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 326
_journal_page_last 328
_journal_paper_doi 10.1016/0022-4596(89)90117-5
_journal_volume 78
_journal_year 1989
_chemical_formula_structural 'Tl0.8 Pr0.6 Sr1.6 Cu O5'
_chemical_formula_sum 'Cu O5 Pr0.6 Sr1.6 Tl0.8'
_chemical_name_systematic
;
Thallium(III) praseodymium strontium copper oxide (.8/.6/1.6/1/5)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.741
_cell_length_b 3.741
_cell_length_c 8.875
_cell_volume 124.2
_refine_ls_R_factor_all 0.07
_cod_duplicate_entry 1001404
_cod_original_formula_sum 'Cu O5 Pr.6 Sr1.6 Tl.8'
_cod_database_code 1008435
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl3+ 1 b 0. 0. 0.5 0.8 0 d
Pr1 Pr3+ 1 b 0. 0. 0.5 0.2 0 d
Sr1 Sr2+ 2 h 0.5 0.5 0.205(1) 0.8 0 d
Pr2 Pr3+ 2 h 0.5 0.5 0.205(1) 0.2 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
O1 O2- 2 g 0. 0. 0.259(5) 1. 0 d
O2 O2- 1 d 0.5 0.5 0.5 1. 0 d
O3 O2- 2 f 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Pr3+ 3.000
Sr2+ 2.000
Cu3+ 2.600
O2- -2.000
|
1008436.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008436.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_1008436
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Synthesis and Crystal Structure of Cs H Mo O~2~ (P~2~ O~7~)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 296
_journal_page_last 299
_journal_paper_doi 10.1016/0022-4596(89)90279-X
_journal_volume 79
_journal_year 1989
_chemical_formula_structural 'Cs H ((Mo O2) (P2 O7))'
_chemical_formula_sum 'Cs H Mo O9 P2'
_chemical_name_systematic 'Caesium hydrogen molybdatodiphosphate'
_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 100.10(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.670(5)
_cell_length_b 14.231(10)
_cell_length_c 6.265(5)
_cell_volume 848.8
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H Cs Mo O9 P2'
_cod_database_code 1008436
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
Mo1 Mo6+ 4 e 0.71584(3) 0.46363(2) 0.29654(4) 1. 0 d
Cs1 Cs1+ 4 e 0.8272(3) 0.17081(2) 0.18713(5) 1. 0 d
P1 P5+ 4 e 0.51790(9) 0.12887(6) 0.6031(1) 1. 0 d
P2 P5+ 4 e 0.28471(9) 0.08906(6) 0.8137(1) 1. 0 d
O1 O2- 4 e 0.9264(3) 0.4052(2) 0.4003(4) 1. 0 d
O2 O2- 4 e 0.1662(3) 0.4061(2) 0.6486(4) 1. 0 d
O3 O2- 4 e 0.5151(3) 0.2374(2) 0.5994(5) 1. 0 d
O4 O2- 4 e 0.9492(3) 0.4022(2) 0.8065(4) 1. 0 d
O5 O2- 4 e 0.7209(3) 0.4704(2) 0.6163(4) 1. 0 d
O6 O2- 4 e 0.7252(3) 0.3155(2) 0.8232(5) 1. 0 d
O7 O2- 4 e 0.2804(3) 0.0273(2) 0.0113(4) 1. 0 d
O8 O2- 4 e 0.1528(3) 0.1479(2) 0.2610(5) 1. 0 d
O9 O2- 4 e 0.4311(3) 0.4708(2) 0.7670(5) 1. 0 d
H1 H1+ 4 e 0.07(1) 0.235(8) 0.69(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008437.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008437.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_1008437
loop_
_publ_author_name
'Vincent, H'
'Bekka, A'
'Anne, M'
'Joubert, J C'
_publ_section_title
;
Synthese, structure cristalline,conductivite ionique, et proprietes
magnetiques d'un nouveau ferrite de type alumine $+beta" Na~1.3~ K~.6~
Fe~10.1~ Zn~.9~ O~17~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 181
_journal_page_last 191
_journal_paper_doi 10.1016/0022-4596(89)90005-4
_journal_volume 81
_journal_year 1989
_chemical_formula_analytical 'Na1.3 K0.6 Fe10.1 Zn0.9 O17'
_chemical_formula_structural 'Na2.4 Fe10.99 O16.03'
_chemical_formula_sum 'Fe10.99 Na2.4 O16.03'
_chemical_name_systematic 'Sodium iron oxide (2.4/11/16)'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.947(1)
_cell_length_b 5.947(1)
_cell_length_c 35.83(1)
_cell_volume 1097.4
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1008437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-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
Fe1 0.0050(2) 0.0027(2) 0.0003(1) 0.0050(2) -0.0003(1) 0.0018(2)
Fe2 0.0047(2) 0.0024(2) 0. 0.0047(2) 0. 0.0005(3)
Fe3 0.0054(2) 0.0027(2) 0. 0.0054(2) 0. 0.0001(2)
Fe4 0.0051(3) 0.0026(3) 0. 0.0051(3) 0. 0.0001(3)
O1 0.0047(8) 0.0013(8) -0.0008(3) 0.0047(8) 0.0008(3) 0.0001(3)
O2 0.0045(8) 0.0024(8) 0.0009(3) 0.0045(8) -0.0009(3) 0.0032(8)
O3 0.0055(12) 0.0028(12) 0. 0.0055(12) 0. 0.0030(14)
O4 0.0040(12) 0.0020(12) 0. 0.0040(12) 0. 0.0015(7)
O5 0.0423(47) 0.0212(47) 0. 0.0423(47) 0. 0.0024(11)
Na1 0.1298(105) -0.0856(125) 0.0502(57) 0.1298(105) -0.0502(57) 0.0295(37)
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
Fe1 Fe3+ 18 h 0.16889(5) -0.16889(5) -0.06991(4) 1. 0 d
Fe2 Fe3+ 6 c 0. 0. 0.35041(2) 0.999(2) 0 d
Fe3 Fe3+ 6 c 0. 0. 0.44982(2) 1. 0 d
Fe4 Fe3+ 3 a 0. 0. 0. 0.99 0 d
O1 O2- 18 h 0.15604(29) -0.15604(29) 0.03389(6) 0.92(1) 0 d
O2 O2- 18 h 0.16404(26) -0.16404(26) 0.23599(6) 0.95(1) 0 d
O3 O2- 6 c 0. 0. 0.29639(13) 0.987(7) 0 d
O4 O2- 6 c 0. 0. 0.09588(13) 0.918(8) 0 d
O5 O2- 3 b 0. 0. 0.5 1. 0 d
Na1 Na1+ 18 h 0.700(3) -0.700(3) 0.1635(2) 0.40(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 2.699
O2- -2.000
Na1+ 1.000
|
1008438.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008438.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_1008438
loop_
_publ_author_name
'Martin, C'
'Provost, J'
'Bourgault, D'
'Domenges, B'
'Michel, C'
'Hervieu, M'
'Raveau, B'
_publ_section_title
;
Structural peculiarities of the "1212" superconductor Tl~.5~ Pb~.5~
Sr~2~ Ca Cu~2~ O~5~
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 460
_journal_page_last 468
_journal_paper_doi 10.1016/0921-4534(89)90271-2
_journal_volume 157
_journal_year 1989
_chemical_formula_structural '(Tl.48 Pb.5 Ca.02) Sr2 (Ca.89 Tl.11) Cu2 O7'
_chemical_formula_sum 'Ca0.91 Cu2 O7 Pb0.5 Sr2 Tl0.59'
_chemical_name_systematic
;
Thallium lead strontium calcium copper oxide *
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.795(1)
_cell_length_b 3.795(1)
_cell_length_c 12.094(5)
_cell_volume 174.2
_refine_ls_R_factor_all 0.06
_cod_duplicate_entry 1001411
_cod_original_formula_sum 'Ca.91 Cu2 O7 Pb.5 Sr2 Tl.59'
_cod_database_code 1008438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-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+ 1 d 0.5 0.5 0.5 0.48 0 d
Pb1 Pb2+ 1 d 0.5 0.5 0.5 0.5 0 d
Ca1 Ca2+ 1 d 0.5 0.5 0.5 0.02 0 d
Sr1 Sr2+ 2 g 0. 0. 0.2808(9) 1. 0 d
Ca2 Ca2+ 1 a 0. 0. 0. 0.89 0 d
Tl2 Tl1+ 1 a 0. 0. 0. 0.11 0 d
Cu1 Cu3+ 2 h 0.5 0.5 0.135(1) 1. 0 d
O1 O2- 4 i 0. 0.5 0.135(4) 1. 0 d
O2 O2- 2 h 0.5 0.5 0.305(7) 1. 0 d
O3 O2- 4 k 0.08(2) 0.08(2) 0.5 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
Pb2+ 2.000
Ca2+ 2.000
Sr2+ 2.000
Cu3+ 3.300
O2- -2.000
|
1008439.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008439.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_1008439
loop_
_publ_author_name
'Collomb, A'
'Litsardakis, G'
'Samaras, D'
'Pannetier, J'
_publ_section_title
;
Neutron diffraction studies of the crystallographic and magnetic
structures of SrZn~2/3~ Mn~4/3~ Fe~16~ O~27~
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 219
_journal_page_last 225
_journal_paper_doi 10.1016/0304-8853(89)90271-0
_journal_volume 78
_journal_year 1989
_chemical_formula_analytical 'Sr Zn.67 Mn1.33 Fe16 O27'
_chemical_formula_structural 'Sr Zn.66 Mn1.44 Fe15.9 O27'
_chemical_formula_sum 'Fe15.9 Mn1.44 O27 Sr Zn0.66'
_chemical_name_systematic
;
Strontium zinc manganese(II) iron manganese(III) iron(III) oxide
(1/.66/.86/.45/.58/15.45/27)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.9442(8)
_cell_length_b 5.9442(8)
_cell_length_c 32.875(5)
_cell_volume 1006.0
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'Fe15.9 Mn1.44 O27 Sr Zn.66'
_cod_database_code 1008439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,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
Sr1 Sr2+ 2 b 0. 0. 0.25 1. 0 d
Fe1 Fe3+ 4 f 0.3333 0.6667 -0.2456(10) 0.5 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 -0.4234(2) 1. 0 d
Fe3 Fe2+ 6 g 0.5 0. 0. 0.15(5) 0 d
Fe4 Fe3+ 6 g 0.5 0. 0. 0.85(5) 0 d
Zn1 Zn2+ 4 e 0. 0. 0.0586(3) 0.25(7) 0 d
Mn1 Mn2+ 4 e 0. 0. 0.0586(3) 0.29(3) 0 d
Fe5 Fe3+ 4 e 0. 0. 0.0586(3) 0.46(5) 0 d
Zn2 Zn2+ 4 f 0.3333 0.6667 0.0938(2) 0.08(8) 0 d
Mn2 Mn2+ 4 f 0.3333 0.6667 0.0938(2) 0.14(3) 0 d
Fe6 Fe3+ 4 f 0.3333 0.6667 0.0938(2) 0.78(6) 0 d
Mn3 Mn3+ 4 f 0.3333 0.6667 0.2054(2) 0.11(1) 0 d
Fe7 Fe3+ 4 f 0.3333 0.6667 0.2054(2) 0.89(1) 0 d
Mn4 Mn3+ 12 k -0.1634(3) -0.3268 0.1512(1) 0.06(1) 0 d
Fe8 Fe3+ 12 k -0.1634(3) -0.3268 0.1512(1) 0.94(1) 0 d
O1 O2- 4 e 0. 0. 0.1192(5) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 0.0345(5) 1. 0 d
O3 O2- 4 f 0.3333 0.6667 -0.3245(6) 1. 0 d
O4 O2- 6 h 0.4777(10) 0.9554 0.25 1. 0 d
O5 O2- 12 k 0.5067(9) 0.0134 0.1101(2) 1. 0 d
O6 O2- 12 k -0.1804(6) -0.3608 0.0371(2) 1. 0 d
O7 O2- 12 k 0.1584 0.3168 0.1827(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
Fe2+ 2.000
Zn2+ 2.000
Mn2+ 2.000
Mn3+ 3.000
O2- -2.000
|
1008440.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008440.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_1008440
loop_
_publ_author_name
'Malaman, B'
'Venturini, G'
'Le Caer, G'
'Pontonnier, L'
'Fruchart, D'
'Tomala, K'
'Sanchez, J P'
_publ_section_title
;
Magnetic structures of Pr Fe Si~2~ and Nd Fe Si~2~ from neutron and
Moessbauer studies
;
_journal_coden_ASTM PRBMDO
_journal_issue 7
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 4700
_journal_page_last 4712
_journal_paper_doi 10.1103/PhysRevB.41.4700
_journal_volume 41
_journal_year 1990
_chemical_formula_structural 'Pr Fe Si2'
_chemical_formula_sum 'Fe Pr Si2'
_chemical_name_systematic 'Praseodymium iron silicide (1/1/2)'
_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 4.103(3)
_cell_length_b 17.04(3)
_cell_length_c 4.016(3)
_cell_volume 280.8
_refine_ls_R_factor_all 0.037
_cod_database_code 1008440
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
Pr1 Pr0 4 c 0. 0.1044(6) 0.25 1. 0 d
Fe1 Fe0 4 c 0. 0.7509(4) 0.25 1. 0 d
Si1 Si0 4 c 0. 0.4646(7) 0.25 1. 0 d
Si2 Si0 4 c 0. 0.3195(8) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Fe0 0.000
Si0 0.000
|
1008441.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008441.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_1008441
loop_
_publ_author_name
'Malaman, B'
'Venturini, G'
'Le Caer, G'
'Pontonnier, L'
'Fruchart, D'
'Tomala, K'
'Sanchez, J P'
_publ_section_title
;
Magnetic structures of Pr Fe Si~2~ and Nd Fe Si~2~ from neutron and
Moessbauer studies
;
_journal_coden_ASTM PRBMDO
_journal_issue 7
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 4700
_journal_page_last 4712
_journal_paper_doi 10.1103/PhysRevB.41.4700
_journal_volume 41
_journal_year 1990
_chemical_formula_structural 'Pr Fe Si2'
_chemical_formula_sum 'Fe Pr Si2'
_chemical_name_systematic 'Praseodymium iron silicide (1/1/2)'
_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 4.103(3)
_cell_length_b 17.04(3)
_cell_length_c 4.016(3)
_cell_volume 280.8
_refine_ls_R_factor_all 0.007
_cod_database_code 1008441
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
Pr1 Pr0 4 c 0. 0.1039(1) 0.25 1. 0 d
Fe1 Fe0 4 c 0. 0.7507(1) 0.25 1. 0 d
Si1 Si0 4 c 0. 0.4642(2) 0.25 1. 0 d
Si2 Si0 4 c 0. 0.3200(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr0 0.000
Fe0 0.000
Si0 0.000
|
1008442.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008442.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_1008442
loop_
_publ_author_name
'Malaman, B'
'Venturini, G'
'Le Caer, G'
'Pontonnier, L'
'Fruchart, D'
'Tomala, K'
'Sanchez, J P'
_publ_section_title
;
Magnetic structures of Pr Fe Si~2~ and Nd Fe Si~2~ from neutron and
Moessbauer studies
;
_journal_coden_ASTM PRBMDO
_journal_issue 7
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 4700
_journal_page_last 4712
_journal_paper_doi 10.1103/PhysRevB.41.4700
_journal_volume 41
_journal_year 1990
_chemical_formula_structural 'Nd Fe Si2'
_chemical_formula_sum 'Fe Nd Si2'
_chemical_name_systematic 'Neodymium iron silicide (1/1/2)'
_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 4.082(3)
_cell_length_b 16.98(3)
_cell_length_c 4.004(3)
_cell_volume 277.5
_refine_ls_R_factor_all 0.052
_cod_database_code 1008442
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
Nd1 Nd0 4 c 0. 0.1028(6) 0.25 1. 0 d
Fe1 Fe0 4 c 0. 0.7527(7) 0.25 1. 0 d
Si1 Si0 4 c 0. 0.4614(12) 0.25 1. 0 d
Si2 Si0 4 c 0. 0.3232(11) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
Si0 0.000
|
1008443.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008443.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_1008443
loop_
_publ_author_name
'Malaman, B'
'Venturini, G'
'Le Caer, G'
'Pontonnier, L'
'Fruchart, D'
'Tomala, K'
'Sanchez, J P'
_publ_section_title
;
Magnetic structures of Pr Fe Si~2~ and Nd Fe Si~2~ from neutron and
Moessbauer studies
;
_journal_coden_ASTM PRBMDO
_journal_issue 7
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 4700
_journal_page_last 4712
_journal_paper_doi 10.1103/PhysRevB.41.4700
_journal_volume 41
_journal_year 1990
_chemical_formula_structural 'Nd Fe Si2'
_chemical_formula_sum 'Fe Nd Si2'
_chemical_name_systematic 'Neodymium iron silicide (1/1/2)'
_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 4.072(1)
_cell_length_b 16.896(4)
_cell_length_c 3.996(1)
_cell_volume 274.9
_refine_ls_R_factor_all 0.064
_cod_database_code 1008443
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
Nd1 Nd0 4 c 0. 0.1035(9) 0.25 1. 0 d
Fe1 Fe0 4 c 0. 0.7503(9) 0.25 1. 0 d
Si1 Si0 4 c 0. 0.461(2) 0.25 1. 0 d
Si2 Si0 4 c 0. 0.319(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
Si0 0.000
|
1008444.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008444.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_1008444
loop_
_publ_author_name
'Malaman, B'
'Venturini, G'
'Le Caer, G'
'Pontonnier, L'
'Fruchart, D'
'Tomala, K'
'Sanchez, J P'
_publ_section_title
;
Magnetic structures of Pr Fe Si~2~ and Nd Fe Si~2~ from neutron and
Moessbauer studies
;
_journal_coden_ASTM PRBMDO
_journal_issue 7
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 4700
_journal_page_last 4712
_journal_paper_doi 10.1103/PhysRevB.41.4700
_journal_volume 41
_journal_year 1990
_chemical_formula_structural 'Nd Fe Si2'
_chemical_formula_sum 'Fe Nd Si2'
_chemical_name_systematic 'Neodymium iron silicide (1/1/2)'
_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 4.072(1)
_cell_length_b 16.896(4)
_cell_length_c 3.996(1)
_cell_volume 274.9
_refine_ls_R_factor_all 0.041
_cod_database_code 1008444
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
Nd1 Nd0 4 c 0. 0.1043(9) 0.25 1. 0 d
Fe1 Fe0 4 c 0. 0.7502(9) 0.25 1. 0 d
Si1 Si0 4 c 0. 0.464(2) 0.25 1. 0 d
Si2 Si0 4 c 0. 0.319(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
Si0 0.000
|
1008445.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008445.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_1008445
loop_
_publ_author_name
'Chikdene, A'
'Baudry, A'
'Boyer, P'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
Neutron diffraction studies of Zr~2~NiH(D)~x~ hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 219
_journal_page_last 224
_journal_volume 163
_journal_year 1989
_chemical_formula_analytical 'Zr2 Ni D2'
_chemical_formula_structural 'Zr2 Ni D2.23'
_chemical_formula_sum 'D2.23 Ni Zr2'
_chemical_name_systematic 'Zirconium nickel deuteride (2/1/2.23)'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.6573(2)
_cell_length_b 6.6573(2)
_cell_length_c 5.3862
_cell_volume 238.7
_refine_ls_R_factor_all 0.049
_cod_database_code 1008445
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,x,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,z
1/2-x,1/2+y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,z
1/2-y,1/2-x,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+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-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 Ni0 4 a 0. 0. 0.25 1. 0 d
Zr1 Zr0 8 h 0.1675(2) 0.6675(2) 0. 1. 0 d
D1 D0 8 g 0. 0.5 -0.24 0.006 0 d
D2 D0 16 l 0.3750(3) 0.8750(3) -0.1163(4) 0.520(3) 0 d
D3 D0 32 m 0.218 0.924 -0.193 0.017 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Zr0 0.000
D0 0.000
|
1008446.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008446.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_1008446
loop_
_publ_author_name
'Chikdene, A'
'Baudry, A'
'Boyer, P'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
Neutron diffraction studies of Zr~2~NiH(D)~x~ hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 219
_journal_page_last 224
_journal_volume 163
_journal_year 1989
_chemical_formula_analytical 'Zr2 Ni D3'
_chemical_formula_structural 'Zr2 Ni D3.78'
_chemical_formula_sum 'D3.78 Ni Zr2'
_chemical_name_systematic 'Zirconium nickel deuteride (2/1/3.78)'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7357(2)
_cell_length_b 6.7357(2)
_cell_length_c 5.4752(2)
_cell_volume 248.4
_refine_ls_R_factor_all 0.0762
_cod_database_code 1008446
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,x,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,z
1/2-x,1/2+y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,z
1/2-y,1/2-x,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+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-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 Ni0 4 a 0. 0. 0.25 1. 0 d
Zr1 Zr0 8 h 0.1653(2) 0.6653(2) 0. 1. 0 d
D1 D0 8 g 0. 0.5 -0.251(20) 0.056 0 d
D2 D0 16 l 0.3735(3) 0.8735(3) -0.1148(4) 0.496(6) 0 d
D3 D0 32 m 0.218(1) 0.924(1) -0.193(1) 0.21(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Zr0 0.000
D0 0.000
|
1008447.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008447.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_1008447
loop_
_publ_author_name
'Chikdene, A'
'Baudry, A'
'Boyer, P'
'Miraglia, S'
'Fruchart, D'
'Soubeyroux, J L'
_publ_section_title
;
Neutron diffraction studies of Zr~2~NiH(D)~x~ hydrides
;
_journal_coden_ASTM ZPCFAX
_journal_name_full
;
Zeitschrift fuer Physikalische Chemie (Frankfurt Am Main)
;
_journal_page_first 219
_journal_page_last 224
_journal_volume 163
_journal_year 1989
_chemical_formula_analytical 'Zr2 Ni D4.8'
_chemical_formula_structural 'Zr2 Ni D7.16'
_chemical_formula_sum 'D7.16 Ni Zr2'
_chemical_name_systematic 'Zirconium nickel deuteride (2/1/7.16)'
_space_group_IT_number 140
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 140
_symmetry_space_group_name_Hall '-I 4 2c'
_symmetry_space_group_name_H-M 'I 4/m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.8280(3)
_cell_length_b 6.8280(3)
_cell_length_c 5.6862(2)
_cell_volume 265.1
_refine_ls_R_factor_all 0.0978
_cod_database_code 1008447
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,1/2+z
-x,y,1/2+z
-y,x,z
y,-x,z
y,x,1/2+z
-y,-x,1/2+z
-x,-y,-z
x,y,-z
-x,y,1/2-z
x,-y,1/2-z
y,-x,-z
-y,x,-z
-y,-x,1/2-z
y,x,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,z
1/2-x,1/2+y,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,z
1/2-y,1/2-x,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+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,-z
1/2+y,1/2+x,-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 Ni0 4 a 0. 0. 0.25 1. 0 d
Zr1 Zr0 8 h 0.1639(1) 0.6639(1) 0. 1. 0 d
D1 D0 8 g 0. 0.5 -0.236(3) 0.099(1) 0 d
D2 D0 16 l 0.3717(2) 0.8717(2) -0.1252(4) 0.384(4) 0 d
D3 D0 32 m 0.2130(3) 0.9170(3) -0.1873(4) 0.655(7) 0 d
D4 D0 16 k 0.102(2) 0.001(2) 0. 0.047(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0 0.000
Zr0 0.000
D0 0.000
|
1008448.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008448.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_1008448
loop_
_publ_author_name
'Karpinski, J'
'Kaldis, E'
'Rusiecki, S'
'Jilek, E'
'Fischer, P'
'Bordet, P'
'Chaillout, C'
'Chenavas, J'
'Hodeau, J L'
'Marezio, M'
_publ_section_title
;
Two New Bulk Superconducting Phases in the Y-Ba-Cu-O System: Y Ba~2~
Cu~3.5~ O~7+x~ (T~c~ 40K) and Y Ba~2~ Cu~4~ O~8+x~ (T~c~ 80K)
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 129
_journal_page_last 137
_journal_paper_doi 10.1016/0022-5088(89)90262-2
_journal_volume 150
_journal_year 1989
_chemical_formula_structural 'Y Ba2 Cu4 O8.06'
_chemical_formula_sum 'Ba2 Cu4 O8.06 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/4/8.1)'
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-A 2 2'
_symmetry_space_group_name_H-M 'A m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8415(3)
_cell_length_b 3.8707(3)
_cell_length_c 27.240(2)
_cell_volume 405.0
_refine_ls_R_factor_all 0.068
_cod_database_code 1008448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,-y,z
-x,y,-z
-x,-y,-z
-x,y,z
x,y,-z
x,-y,z
x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2-y,1/2-z
-x,1/2+y,1/2+z
x,1/2+y,1/2-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
Y1 Y3+ 2 c 0.5 0.5 0. 1. 0 d
Ba1 Ba2+ 4 j 0.5 0.5 0.1356(1) 1. 0 d
Cu1 Cu2+ 4 i 0. 0. 0.2127(1) 1. 0 d
Cu2 Cu2+ 4 i 0. 0. 0.0614(1) 1. 0 d
O1 O2- 4 i 0. 0. 0.1454(1) 1. 0 d
O2 O2- 4 l 0.5 0. 0.0524(1) 1. 0 d
O3 O2- 4 l 0. 0.5 0.0528(1) 1. 0 d
O4 O2- 4 l 0. 0.5 0.2187(1) 0.996(8) 0 d
O5 O2- 4 l 0.5 0. 0.254(5) 0.032(6) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.280
O2- -2.000
|
1008449.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008449.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_1008449
loop_
_publ_author_name
'Aleonard, S'
'Gorius, M'
_publ_section_title
;
Structure cristalline du pyrofluoroberyllate de guanidinium (C N~3~
H~6~)~3~ Be~2~ F~7~
;
_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 683
_journal_page_last 687
_journal_volume 309
_journal_year 1989
_chemical_formula_structural '(C (N H2)3)3 Be2 F7'
_chemical_formula_sum 'C3 H18 Be2 F7 N9'
_chemical_name_systematic 'Tris(guanidinium) diberyllium fluoride'
_space_group_IT_number 206
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 206
_symmetry_space_group_name_Hall '-I 2b 2c 3'
_symmetry_space_group_name_H-M 'I a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.59(1)
_cell_length_b 14.59(1)
_cell_length_c 14.59(1)
_cell_volume 3105.7
_refine_ls_R_factor_all 0.051
_cod_depositor_comments
;
Adding "C3" to the value of the _chemical_formula_sum data item, since:
1) 'C3 H18 Be2 F7 N9' is the formula computed from atomic coordinates and symetry;
2) the _chemical_formula_structural specifies 3 carbon atoms in total;
3) The compound is declared to be guanidinium salt, and guanidinium contains carbon.
Saulius Gra\<zulis
2014-06-17
;
_cod_original_formula_sum 'H18 Be2 F7 N9'
_cod_database_code 1008449
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
y,z,x
-y,1/2-z,x
y,-z,1/2-x
1/2-y,z,-x
z,x,y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
-x,-y,-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
-y,-z,-x
y,1/2+z,-x
-y,z,1/2+x
1/2+y,-z,x
-z,-x,-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
1/2+x,1/2+y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+y,1/2+z,1/2+x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2+z,1/2+x,1/2+y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
1/2-x,1/2-y,1/2-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
1/2-y,1/2-z,1/2-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
1/2-z,1/2-x,1/2-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
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
Be1 0.041(1) -0.002(1) -0.002(1) 0.041(1) -0.002(1) 0.041(1)
F1 0.080(1) 0.0115(9) -0.0170(8) 0.085(1) -0.0123(8) 0.0524(8)
F2 0.117(1) 0.038(1) 0.038(1) 0.117(1) -0.038(1) 0.117(1)
N1 0.066(1) 0.016(1) -0.003(1) 0.066(1) -0.010(1) 0.088(2)
N2 0.110(3) 0.022(3) 0. 0.096(2) 0. 0.040(2)
C1 0.051(2) 0. -0.005(2) 0.037(2) 0. 0.054(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
Be1 Be2+ 16 c 0.4394(3) 0.4394(3) 0.4394(3) 1. 0 d
F1 F1- 48 e 0.9736(2) 0.4498(2) 0.1585(2) 1. 0 d
F2 F1- 8 a 0. 0. 0.5 1. 0 d
N1 N3- 48 e 0.1730(2) 0.3362(2) 0.0157(3) 1. 0 d
N2 N3- 24 d 0. 0.25 0.2030(3) 1. 0 d
C1 C4+ 24 d 0.25 0.2918(3) 0. 1. 0 d
H1 H1+ 48 e 0.109(2) 0.493(3) 0.324(2) 1. 0 d
H2 H1+ 48 e 0.199(3) 0.530(3) 0.121(3) 1. 0 d
H3 H1+ 48 e 0.177(3) 0.010(4) 0.205(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
F1- -1.000
N3- -3.000
C4+ 4.000
H1+ 1.000
|
1008450.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008450.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_1008450
loop_
_publ_author_name
'Alonso, J A'
'Rasines, I'
'Soubeyroux, J L'
_publ_section_title
;
Tristrontium dialuminium hexaoxide: An intricate superstructure of
perovskite
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 4768
_journal_page_last 4771
_journal_paper_doi 10.1021/ic00348a035
_journal_volume 29
_journal_year 1990
_chemical_formula_structural 'Sr9 (Al6 O18)'
_chemical_formula_sum 'Al6 O18 Sr9'
_chemical_name_systematic 'Tristrontium cyclo-hexaaluminate'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.8476(2)
_cell_length_b 15.8476(2)
_cell_length_c 15.8476(2)
_cell_volume 3980.1
_refine_ls_R_factor_all 0.0329
_cod_database_code 1008450
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
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-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
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+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
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+ 4 a 0. 0. 0. 1. 0 d
Sr2 Sr2+ 4 b 0.5 0. 0. 1. 0 d
Sr3 Sr2+ 8 c 0.2521(3) 0.2521(3) 0.2521(3) 1. 0 d
Sr4 Sr2+ 8 c 0.3765(4) 0.3765(4) 0.3764(4) 1. 0 d
Sr5 Sr2+ 24 d 0.1345(3) 0.3745(3) 0.1332(4) 1. 0 d
Sr6 Sr2+ 24 d 0.3793(4) 0.3852(3) 0.1242(3) 1. 0 d
Al1 Al3+ 24 d 0.2520(5) 0.0164(8) 0.0184(8) 1. 0 d
Al2 Al3+ 24 d 0.2392(7) 0.2345(7) 0.0041(6) 1. 0 d
O1 O2- 24 d 0.2631(4) 0.1257(7) 0.0032(4) 1. 0 d
O2 O2- 24 d 0.4930(4) 0.1275(6) 0.2448(4) 1. 0 d
O3 O2- 24 d 0.2697(4) 0.2762(4) 0.1001(4) 1. 0 d
O4 O2- 24 d 0.2352(4) 0.4065(3) 0.2804(4) 1. 0 d
O5 O2- 24 d 0.3458(4) -0.0261(4) -0.0188(5) 1. 0 d
O6 O2- 24 d 0.1544(4) -0.0175(4) -0.0177(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Al3+ 3.000
O2- -2.000
|
1008451.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008451.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_1008451
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structure of a new telluric acid adduct : Te(OH)~6~ 2CsCl
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 291
_journal_page_last 295
_journal_paper_doi 10.1524/zkri.1988.182.1-4.291
_journal_volume 182
_journal_year 1988
_chemical_formula_structural 'Te (O H)6 (Cs Cl)2'
_chemical_formula_sum 'Cl2 Cs2 H6 O6 Te'
_chemical_name_systematic 'Telluric acid bis(caesium chloride)'
_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 107.48(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.243(1)
_cell_length_b 11.154(3)
_cell_length_c 7.862(2)
_cell_volume 522.2
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'H6 Cl2 Cs2 O6 Te'
_cod_database_code 1008451
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 0.75774(5) 0.12969(3) 0.44006(4) 1. 0 d
Te1 Te6+ 2 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 e 0.3780(2) 0.3300(1) 0.1833(1) 1. 0 d
O1 O2- 4 e 0.7342(5) 0.4344(3) 0.5367(4) 1. 0 d
O2 O2- 4 e 0.0155(5) 0.1394(3) 0.8638(4) 1. 0 d
O3 O2- 4 e 0.1671(6) 0.4263(3) 0.7198(4) 1. 0 d
H1 H1+ 4 e 0.68(1) 0.077(7) 0.949(9) 1. 0 d
H2 H1+ 4 e 0.13(1) 0.149(7) 0.84(1) 1. 0 d
H3 H1+ 4 e 0.20(1) 0.355(6) 0.693(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Te6+ 6.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|