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1006112.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 03:49:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006112.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_1006112
loop_
_publ_author_name
'Salvad\'o, M. A.'
'Pertierra, P.'
'Garc\'ia-Granda, S.'
'Garc\'ia, J. R.'
'Rodr\'iguez, J.'
'Fern\'andez-D\'iaz, M. T.'
_publ_section_title
;
Neutron powder diffraction study of \a-Ti(HPO~4~)~2~.(H~2~O) and
\a-Hf(HPO~4~)~2~.(H~2~O); H-atom positions
;
_journal_coden_ASTM ASBSDK
_journal_issue 5
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 896
_journal_page_last 898
_journal_paper_doi 10.1107/s0108768196006702
_journal_volume 52
_journal_year 1996
_chemical_formula_structural 'Hf (H P O4)2 (H2 O)'
_chemical_formula_sum 'H4 Hf O9 P2'
_chemical_name_systematic
;
Hafnium bis(hydrogenphosphate(V)) hydrate - \a
;
_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 111.234(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.9955(5)
_cell_length_b 5.2439(3)
_cell_length_c 16.224(1)
_cell_volume 713.4
_refine_ls_R_factor_all 0.009
_cod_database_code 1006112
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
Hf1 Hf4+ 4 e 0.7373(8) 0.2519(19) 0.4853(4) 1. 0 d
P1 P5+ 4 e -0.0238(11) 0.753(3) 0.6095(5) 1. 0 d
P2 P5+ 4 e 0.4976(12) 0.234(2) 0.6129(5) 1. 0 d
O1 O2- 4 e 0.1231(12) 0.813(2) 0.5968(6) 1. 0 d
O2 O2- 4 e -0.0830(11) 0.472(2) 0.5713(6) 1. 0 d
O3 O2- 4 e 0.8339(12) 0.939(2) 0.5610(7) 1. 0 d
O4 O2- 4 e 0.0120(9) 0.746(2) 0.7067(5) 1. 1 d
O5 O2- 4 e 0.3639(12) 0.447(2) 0.5901(7) 1. 0 d
O6 O2- 4 e 0.4287(14) -0.017(2) 0.5955(7) 1. 0 d
O7 O2- 4 e 0.5981(10) 0.303(2) 0.5571(6) 1. 0 d
O8 O2- 4 e 0.6004(10) 0.259(2) 0.7110(5) 1. 1 d
O9 O2- 4 e 0.2370(15) 0.222(2) 0.7406(7) 1. 2 d
H1 H1+ 4 e -0.100(2) 0.811(4) 0.7167(15) 1. 0 d
H2 H1+ 4 e 0.659(3) 0.076(4) 0.7282(16) 1. 0 d
H3 H1+ 4 e 0.294(3) 0.079(4) 0.763(2) 1. 0 d
H4 H1+ 4 e 0.212(2) 0.221(5) 0.6681(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf4+ 4.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1006113.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006113.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_1006113
loop_
_publ_author_name
'Allancon, C'
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Odier, P'
'Bassat, J M'
'Loup, J P'
'Martinez, J L'
_publ_section_title
;
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 85
_journal_page_last 90
_journal_volume 100
_journal_year 1995
_chemical_formula_structural 'Pr2 Ni O4.18'
_chemical_formula_sum 'Ni O4.18 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide (2/1/4.18)'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4492(2)
_cell_length_b 5.4492(2)
_cell_length_c 12.5362(6)
_cell_volume 372.2
_refine_ls_R_factor_all 0.109
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1006113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-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
Pr1 Pr3+ 8 i .000(2) .000(2) 0.3597(3) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0154(6) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.019(2) 0.019(2) 0.1762(8) 0.585(10) 0 d
O4 O2- 4 e 0.25 0.25 0.251(5) 0.18(1) 0 d
O5 O2- 8 i -0.068(2) -0.068(2) 0.176(2) 0.415(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.360
O2- -2.000
|
1006114.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006114.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_1006114
loop_
_publ_author_name
'Allancon, C'
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Odier, P'
'Bassat, J M'
'Loup, J P'
'Martinez, J L'
_publ_section_title
;
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 85
_journal_page_last 90
_journal_volume 100
_journal_year 1995
_chemical_formula_structural 'Pr2 Ni O4.2'
_chemical_formula_sum 'Ni O4.2 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide (2/1/4.2)'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4492(2)
_cell_length_b 5.4492(2)
_cell_length_c 12.5361(6)
_cell_volume 372.2
_refine_ls_R_factor_all 0.111
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1006114
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-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
Pr1 Pr3+ 8 i .000(2) .000(2) 0.3600(3) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0154(6) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.019(2) 0.019(2) 0.1749(9) 0.585(10) 0 d
O4 O2- 8 f 0.25 0.75 0.275(3) 0.10(1) 0 d
O5 O2- 8 i -0.064(2) -0.064(2) 0.176(2) 0.415(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.400
O2- -2.000
|
1006115.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006115.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_1006115
loop_
_publ_author_name
'Allancon, C'
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Odier, P'
'Bassat, J M'
'Loup, J P'
'Martinez, J L'
_publ_section_title
;
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
;
_journal_coden_ASTM ZPCMDN
_journal_name_full 'Zeitschrift fuer Physik, B (1984-)'
_journal_page_first 85
_journal_page_last 90
_journal_volume 100
_journal_year 1995
_chemical_formula_structural 'Pr2 Ni O4.216'
_chemical_formula_sum 'Ni O4.216 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide (2/1/4.22)'
_space_group_IT_number 138
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2ac'
_symmetry_space_group_name_H-M 'P 42/n c m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4491(2)
_cell_length_b 5.4491(2)
_cell_length_c 12.5359(6)
_cell_volume 372.2
_refine_ls_R_factor_all 0.115
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1006115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,1/2+z
x,1/2-y,1/2+z
1/2-x,1/2-y,z
y,x,z
y,1/2-x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
-y,-x,-z
-y,1/2+x,1/2-z
1/2+y,-x,1/2-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
Pr1 Pr3+ 8 i 0.001(2) 0.001(2) 0.3599(3) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0155(6) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.0384(7) 0.0384(7) 0.1754(4) 0.5 0 d
O4 O2- 8 i -0.0384(7) -0.0384(7) 0.1754(4) 0.5 0 d
O5 O2- 4 e 0.25 0.25 0.273(3) 0.072(7) 0 d
O6 O2- 8 f 0.25 0.75 0.273(3) 0.072(7) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.432
O2- -2.000
|
1006116.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006116.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_1006116
loop_
_publ_author_name
'Blesa, M. C.'
'Amador, U.'
'Moran, E.'
'Menendez, N.'
'Tornero, J. D.'
'Rodriguez-Carvajal J'
_publ_section_title
;Synthesis and characterization of nickel and magnesium ferrites obtained from
alpha-NaFeO2 Locality: synthetic
;
_journal_name_full 'Solid State Ionics'
_journal_page_first 429
_journal_page_last 436
_journal_volume 63
_journal_year 1993
_chemical_compound_source 'rich - synthetic'
_chemical_formula_structural 'Ni1.43 Fe1.7 O4'
_chemical_formula_sum 'Fe1.7 Ni1.43 O4'
_chemical_name_mineral Trevorite
_chemical_name_systematic 'Nickel iron oxide (1.4/1.7/4)'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M 'F d -3 m :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.3473(6)
_cell_length_b 8.3473(6)
_cell_length_c 8.3473(6)
_cell_volume 581.6
_database_code_amcsd 0015511
_exptl_crystal_density_diffrn 5.547
_exptl_crystal_density_meas 5.16
_refine_ls_R_factor_all 0.054
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1006116
loop_
_space_group_symop_operation_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
1/4-x,1/4-y,1/4-z
1/4-y,1/4-z,1/4-x
1/4-z,1/4-x,1/4-y
1/4-x,1/4-z,1/4-y
1/4-y,1/4-x,1/4-z
1/4-z,1/4-y,1/4-x
1/4-x,1/4+y,1/4+z
1/4-y,1/4+z,1/4+x
1/4-z,1/4+x,1/4+y
1/4-x,1/4+z,1/4+y
1/4-y,1/4+x,1/4+z
1/4-z,1/4+y,1/4+x
1/4+x,1/4-y,1/4+z
1/4+y,1/4-z,1/4+x
1/4+z,1/4-x,1/4+y
1/4+x,1/4-z,1/4+y
1/4+y,1/4-x,1/4+z
1/4+z,1/4-y,1/4+x
1/4+x,1/4+y,1/4-z
1/4+y,1/4+z,1/4-x
1/4+z,1/4+x,1/4-y
1/4+x,1/4+z,1/4-y
1/4+y,1/4+x,1/4-z
1/4+z,1/4+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
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
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
1/4-x,3/4-z,3/4-y
3/4-x,1/4-z,3/4-y
3/4-x,3/4-z,1/4-y
1/4-y,3/4-x,3/4-z
3/4-y,1/4-x,3/4-z
3/4-y,3/4-x,1/4-z
1/4-z,3/4-y,3/4-x
3/4-z,1/4-y,3/4-x
3/4-z,3/4-y,1/4-x
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4-y,3/4+z,3/4+x
3/4-y,1/4+z,3/4+x
3/4-y,3/4+z,1/4+x
1/4-z,3/4+x,3/4+y
3/4-z,1/4+x,3/4+y
3/4-z,3/4+x,1/4+y
1/4-x,3/4+z,3/4+y
3/4-x,1/4+z,3/4+y
3/4-x,3/4+z,1/4+y
1/4-y,3/4+x,3/4+z
3/4-y,1/4+x,3/4+z
3/4-y,3/4+x,1/4+z
1/4-z,3/4+y,3/4+x
3/4-z,1/4+y,3/4+x
3/4-z,3/4+y,1/4+x
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4+y,3/4-z,3/4+x
3/4+y,1/4-z,3/4+x
3/4+y,3/4-z,1/4+x
1/4+z,3/4-x,3/4+y
3/4+z,1/4-x,3/4+y
3/4+z,3/4-x,1/4+y
1/4+x,3/4-z,3/4+y
3/4+x,1/4-z,3/4+y
3/4+x,3/4-z,1/4+y
1/4+y,3/4-x,3/4+z
3/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
1/4+z,3/4-y,3/4+x
3/4+z,1/4-y,3/4+x
3/4+z,3/4-y,1/4+x
1/4+x,3/4+y,3/4-z
3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+y,3/4+z,3/4-x
3/4+y,1/4+z,3/4-x
3/4+y,3/4+z,1/4-x
1/4+z,3/4+x,3/4-y
3/4+z,1/4+x,3/4-y
3/4+z,3/4+x,1/4-y
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,3/4-y
3/4+x,3/4+z,1/4-y
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,3/4-z
3/4+y,3/4+x,1/4-z
1/4+z,3/4+y,3/4-x
3/4+z,1/4+y,3/4-x
3/4+z,3/4+y,1/4-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
Fe1 Fe3+ 8 a 0. 0. 0. 0.89(2) 0 d
Ni1 Ni2+ 16 d 0.625 0.625 0.625 0.595(1) 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 0.405(1) 0 d
Ni2 Ni2+ 16 c 0.125 0.125 0.125 0.12(1) 0 d
O1 O2- 32 e 0.3798(6) 0.3798(6) 0.3798(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ni2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015511
|
1006117.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006117.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_1006117
loop_
_publ_author_name
'Palacin, M R'
'Bassas, J'
'Rodriguez-Carvajal, J'
'Fuertes, A'
'Casan-Pastor, N'
'Gomez-Romero, P'
_publ_section_title
;
Studies of the formation and reduction of a mixed three-dimensional
perovskite of copper and titanium
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 973
_journal_page_last 980
_journal_paper_doi 10.1016/0025-5408(94)90058-2
_journal_volume 29
_journal_year 1994
_chemical_compound_source synthetic
_chemical_formula_structural 'La2 (Cu0.96 Ti1.04) O6'
_chemical_formula_sum 'Cu0.96 La2 O6 Ti1.04'
_chemical_name_mineral 'Perovskite (La, Cu, Ti)'
_chemical_name_systematic
;
Lanthanum copper titanium oxide (2/0.96/1.04/6)
;
_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 2
_cell_length_a 5.575(1)
_cell_length_b 7.866(1)
_cell_length_c 5.579(1)
_cell_volume 244.7
_refine_ls_R_factor_all 0.0524
_cod_original_formula_sum 'Cu.96 La2 O6 Ti1.04'
_cod_database_code 1006117
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 c 0.0181(9) 0.25 -0.0016(28) 1. 0 d
Cu1 Cu2+ 4 b 0. 0. 0.5 0.480(4) 0 d
Ti1 Ti4+ 4 b 0. 0. 0.5 0.520(2) 0 d
O1 O2- 4 c 0.496(2) 0.25 0.064(2) 1. 0 d
O2 O2- 8 d 0.271(2) 0.037(1) 0.718(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 1.917
Ti4+ 4.000
O2- -2.000
|
1006118.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006118.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_1006118
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Atomic disorder and canted ferrimagnetism in the Tb Cr6 Ge6 compound. A
neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 67
_journal_page_last 73
_journal_paper_doi 10.1016/S0925-8388(96)02872-1
_journal_volume 255
_journal_year 1997
_chemical_formula_structural 'Tb Cr6 Ge5.992'
_chemical_formula_sum 'Cr6 Ge5.992 Tb'
_chemical_name_systematic 'Terbium chromium germanide (1/6/5.99)'
_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 5.1709(2)
_cell_length_b 5.1709(2)
_cell_length_c 8.2817(3)
_cell_volume 191.8
_refine_ls_R_factor_all 0.064
_cod_database_code 1006118
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
Tb1 Tb0 1 a 0. 0. 0. 0.816(1) 0 d
Tb2 Tb0 1 b 0. 0. 0.5 0.184(1) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3479(2) 0.888(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8479(2) 0.108(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2489(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Cr0 0.000
|
1006119.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006119.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_1006119
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Atomic disorder and canted ferrimagnetism in the Tb Cr6 Ge6 compound. A
neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 67
_journal_page_last 73
_journal_paper_doi 10.1016/S0925-8388(96)02872-1
_journal_volume 255
_journal_year 1997
_chemical_formula_structural 'Tb0.951 Cr6 Ge5.992'
_chemical_formula_sum 'Cr6 Ge5.992 Tb0.951'
_chemical_name_systematic 'Terbium chromium germanide (0.95/6/5.99)'
_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 5.1607(7)
_cell_length_b 5.1607(7)
_cell_length_c 8.2822(9)
_cell_volume 191.0
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Cr6 Ge5.992 Tb.951'
_cod_database_code 1006119
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
Tb1 Tb0 1 a 0. 0. 0. 0.816 0 d
Tb2 Tb0 1 b 0. 0. 0.5 0.135(2) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3458(5) 0.888(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8458(5) 0.108(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2533(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Cr0 0.000
|
1006120.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006120.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_1006120
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Atomic disorder and canted ferrimagnetism in the Tb Cr6 Ge6 compound. A
neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 67
_journal_page_last 73
_journal_paper_doi 10.1016/S0925-8388(96)02872-1
_journal_volume 255
_journal_year 1997
_chemical_formula_structural 'Tb0.951 Cr6 Ge5.992'
_chemical_formula_sum 'Cr6 Ge5.992 Tb0.951'
_chemical_name_systematic 'Terbium chromium germanide (0.95/6/5.99)'
_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 5.1618(4)
_cell_length_b 5.1618(4)
_cell_length_c 8.2854(6)
_cell_volume 191.2
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Cr6 Ge5.992 Tb.951'
_cod_database_code 1006120
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
Tb1 Tb0 1 a 0. 0. 0. 0.816 0 d
Tb2 Tb0 1 b 0. 0. 0.5 0.135(2) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3479(9) 0.888(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8479(9) 0.108(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2534(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Cr0 0.000
|
1006121.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006121.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_1006121
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Ferrimagnetism and disorder in the R Cr6 Ge6 compounds (R = Dy, Ho,Er,
Y): a neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 92
_journal_page_last 96
_journal_paper_doi 10.1016/S0925-8388(96)03109-X
_journal_volume 256
_journal_year 1997
_chemical_formula_structural 'Dy Cr6 Ge6'
_chemical_formula_sum 'Cr6 Dy Ge6'
_chemical_name_systematic 'Dysprosium chromium germanide (1/6/6)'
_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 5.1586(4)
_cell_length_b 5.1586(4)
_cell_length_c 8.2771(7)
_cell_volume 190.8
_refine_ls_R_factor_all 0.039
_cod_database_code 1006121
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
Dy1 Dy0 1 a 0. 0. 0. 0.916(1) 0 d
Dy2 Dy0 1 b 0. 0. 0.5 0.084(1) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3596 0.924(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8596 0.076(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2518(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Cr0 0.000
|
1006122.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006122.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_1006122
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Ferrimagnetism and disorder in the R Cr6 Ge6 compounds (R = Dy, Ho,Er,
Y): a neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 92
_journal_page_last 96
_journal_paper_doi 10.1016/S0925-8388(96)03109-X
_journal_volume 256
_journal_year 1997
_chemical_formula_structural 'Dy Cr6 Ge6'
_chemical_formula_sum 'Cr6 Dy Ge6'
_chemical_name_systematic 'Dysprosium chromium germanide (1/6/6)'
_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 5.1588(6)
_cell_length_b 5.1588(6)
_cell_length_c 8.2773(9)
_cell_volume 190.8
_refine_ls_R_factor_all 0.044
_cod_database_code 1006122
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
Dy1 Dy0 1 a 0. 0. 0. 0.916(1) 0 d
Dy2 Dy0 1 b 0. 0. 0.5 0.084(1) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3596(9) 0.924(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8596(9) 0.076(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2517(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Cr0 0.000
|
1006123.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006123.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_1006123
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Ferrimagnetism and disorder in the R Cr6 Ge6 compounds (R = Dy, Ho,Er,
Y): a neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 92
_journal_page_last 96
_journal_paper_doi 10.1016/S0925-8388(96)03109-X
_journal_volume 256
_journal_year 1997
_chemical_formula_structural 'Er Cr6 Ge6'
_chemical_formula_sum 'Cr6 Er Ge6'
_chemical_name_systematic 'Erbium chromium germanide (1/6/6)'
_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 5.1495(5)
_cell_length_b 5.1495(5)
_cell_length_c 8.2639(7)
_cell_volume 189.8
_refine_ls_R_factor_all 0.034
_cod_database_code 1006123
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
Er1 Er0 1 a 0. 0. 0. 0.958(1) 0 d
Er2 Er0 1 b 0. 0. 0.5 0.042(1) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3469(9) 0.960(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8469(9) 0.040(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2491 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Ge0 0.000
Cr0 0.000
|
1006124.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006124.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_1006124
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Ferrimagnetism and disorder in the R Cr6 Ge6 compounds (R = Dy, Ho,Er,
Y): a neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 92
_journal_page_last 96
_journal_paper_doi 10.1016/S0925-8388(96)03109-X
_journal_volume 256
_journal_year 1997
_chemical_formula_structural 'Er Cr6 Ge6'
_chemical_formula_sum 'Cr6 Er Ge6'
_chemical_name_systematic 'Erbium chromium germanide (1/6/6)'
_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 5.1474(7)
_cell_length_b 5.1474(7)
_cell_length_c 8.2617(9)
_cell_volume 189.6
_refine_ls_R_factor_all 0.044
_cod_database_code 1006124
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
Er1 Er0 1 a 0. 0. 0. 0.958(1) 0 d
Er2 Er0 1 b 0. 0. 0.5 0.042(1) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3470(6) 0.960(1) 0 d
Ge4 Ge0 2 e 0. 0. 0.8470(6) 0.040(1) 0 d
Cr1 Cr0 6 i 0.5 0. 0.2492(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Ge0 0.000
Cr0 0.000
|
1006125.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006125.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_1006125
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Ferrimagnetism and disorder in the R Cr6 Ge6 compounds (R = Dy, Ho,Er,
Y): a neutron study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 92
_journal_page_last 96
_journal_paper_doi 10.1016/S0925-8388(96)03109-X
_journal_volume 256
_journal_year 1997
_chemical_formula_structural 'Ho Cr6 Ge6'
_chemical_formula_sum 'Cr6 Ge6 Ho'
_chemical_name_systematic 'Holmium chromium germanide (1/6/6)'
_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 5.149(1)
_cell_length_b 5.149(1)
_cell_length_c 8.262(2)
_cell_volume 189.7
_refine_ls_R_factor_all 0.05
_cod_database_code 1006125
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
Ho1 Ho0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.346(1) 1. 0 d
Cr1 Cr0 6 i 0.5 0. 0.259(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho0 0.000
Ge0 0.000
Cr0 0.000
|
1006126.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006126.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_1006126
loop_
_publ_author_name
'Oleksyn, O'
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Brueck, E'
'Buschow, K H J'
_publ_section_title
;
Crystal structure and magnetic ordering in Er Fe6 Ge6 studied by X-ray,
neutron diffraction and magnetic measurements
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 36
_journal_page_last 45
_journal_paper_doi 10.1016/S0925-8388(96)03125-8
_journal_volume 257
_journal_year 1997
_chemical_formula_structural 'Er Fe6 Ge6'
_chemical_formula_sum 'Er Fe6 Ge6'
_chemical_name_systematic 'Erbium iron germanide (1/6/6)'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 8.0991(1)
_cell_length_b 26.5293(9)
_cell_length_c 5.10721(1)
_cell_volume 1097.4
_refine_ls_R_factor_all 0.064
_cod_database_code 1006126
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
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-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Er1 Er0 2 a 0. 0. 0. 0.640(8) 0 d
Er2 Er0 4 h 0. 0.1677(4) 0.5 0.600(8) 0 d
Er3 Er0 2 b 0.5 0. 0. 0.360(8) 0 d
Er4 Er0 4 g 0.5 0.1677(4) 0.5 0.400(8) 0 d
Ge1 Ge0 4 e 0.3592(6) 0. 0. 0.776(16) 0 d
Ge2 Ge0 8 n 0.3592(6) 0.1677(4) 0.5 0.732(12) 0 d
Ge3 Ge0 4 e 0.815(2) 0. 0. 0.184(16) 0 d
Ge4 Ge0 8 n 0.815(2) 0.1677(4) 0.5 0.268(12) 0 d
Ge5 Ge0 4 h 0. 0.0570(5) 0.5 1. 0 d
Ge6 Ge0 4 g 0.5 0.0570(5) 0.5 1. 0 d
Ge7 Ge0 4 g 0. 0.114(1) 0. 1. 0 d
Ge8 Ge0 4 h 0.5 0.114(1) 0. 1. 0 d
Ge9 Ge0 4 g 0. 0.228(2) 0. 1. 0 d
Ge10 Ge0 4 h 0.5 0.228(2) 0. 1. 0 d
Fe1 Fe0 4 f 0.2557(9) 0. 0.5 1. 0 d
Fe2 Fe0 8 k 0.25 0.25 0.25 1. 0 d
Fe3 Fe0 8 n 0.2557(9) 0.3320(28) 0.5 1. 0 d
Fe4 Fe0 16 o 0.2557(9) 0.0830(7) 0.251(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Ge0 0.000
Fe0 0.000
|
1006127.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006127.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_1006127
loop_
_publ_author_name
'Oleksyn, O'
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Brueck, E'
'Buschow, K H J'
_publ_section_title
;
Crystal structure and magnetic ordering in Er Fe6 Ge6 studied by X-ray,
neutron diffraction and magnetic measurements
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 36
_journal_page_last 45
_journal_paper_doi 10.1016/S0925-8388(96)03125-8
_journal_volume 257
_journal_year 1997
_chemical_formula_structural 'Er Fe6 Ge6'
_chemical_formula_sum 'Er Fe6 Ge6'
_chemical_name_systematic 'Erbium iron germanide (1/6/6)'
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 8.1008(1)
_cell_length_b 26.53181(2)
_cell_length_c 5.10768(1)
_cell_volume 1097.8
_refine_ls_R_factor_all 0.06
_cod_database_code 1006127
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
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-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Er1 Er0 2 a 0. 0. 0. 1. 0 d
Er2 Er0 4 h 0. 0.1670(9) 0.5 0.800(24) 0 d
Er3 Er0 4 g 0.5 0.1679(6) 0.5 0.200(24) 0 d
Ge1 Ge0 4 e 0.331(4) 0. 0. 0.564(24) 0 d
Ge2 Ge0 8 n 0.350(1) 0.166(1) 0.5 0.700(16) 0 d
Ge3 Ge0 4 e 0.858(4) 0. 0. 0.436(16) 0 d
Ge4 Ge0 8 n 0.845(4) 0.1670(9) 0.5 0.300(16) 0 d
Ge5 Ge0 4 h 0. 0.0545(6) 0.5 1. 0 d
Ge6 Ge0 4 g 0.5 0.0555(8) 0.5 1. 0 d
Ge7 Ge0 4 g 0. 0.1136(6) 0. 1. 0 d
Ge8 Ge0 4 h 0.5 0.1112(8) 0. 1. 0 d
Ge9 Ge0 4 g 0. 0.2194(7) 0. 1. 0 d
Ge10 Ge0 4 h 0.5 0.2229(6) 0. 1. 0 d
Fe1 Fe0 4 f 0.2524(1) 0. 0.5 1. 0 d
Fe2 Fe0 8 k 0.25 0.25 0.25 1. 0 d
Fe3 Fe0 8 n 0.250(1) 0.3334(25) 0.5 1. 0 d
Fe4 Fe0 16 o 0.2516(7) 0.0820(2) 0.243(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er0 0.000
Ge0 0.000
Fe0 0.000
|
1006128.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006128.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_1006128
loop_
_publ_author_name
'Pinsard, L'
'Rodriguez-Carvajal, J'
'Revcolevschi, A'
_publ_section_title
;
Structural phase diagram of La1-x Srx Mn O3 for low Sr doping
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 152
_journal_page_last 156
_journal_volume 262
_journal_year 1997
_chemical_formula_structural '(La0.875 Sr0.125) (Mn O3)'
_chemical_formula_sum 'La0.875 Mn O3 Sr0.125'
_chemical_name_systematic
;
Lanthanum strontium manganese oxide (0.88/0.12/1/3) - O"
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5351(4)
_cell_length_b 5.5187(3)
_cell_length_c 7.7903(4)
_cell_volume 238.0
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'La.875 Mn O3 Sr.125'
_cod_database_code 1006128
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
La1 La3+ 4 c 0.0005(9) 0.0217(6) 0.25 0.875 0 d
Sr1 Sr2+ 4 c 0.0005(9) 0.0217(6) 0.25 0.125 0 d
O1 O2- 4 c 0.0659(10) 0.4900(8) 0.25 1. 0 d
O2 O2- 8 d 0.7251(9) 0.2779(8) 0.0360(4) 1. 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
O2- -2.000
Mn3+ 3.125
|
1006129.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006129.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_1006129
loop_
_publ_author_name
'Pinsard, L'
'Rodriguez-Carvajal, J'
'Revcolevschi, A'
_publ_section_title
;
Structural phase diagram of La1-x Srx Mn O3 for low Sr doping
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 152
_journal_page_last 156
_journal_volume 262
_journal_year 1997
_chemical_formula_structural '(La0.875 Sr0.125) (Mn O3)'
_chemical_formula_sum 'La0.875 Mn O3 Sr0.125'
_chemical_name_systematic
;
Lanthanum strontium manganese oxide (0.88/0.12/1/3) - O'
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5489(4)
_cell_length_b 5.5598(4)
_cell_length_c 7.7375(4)
_cell_volume 238.7
_refine_ls_R_factor_all 0.057
_cod_original_formula_sum 'La.875 Mn O3 Sr.125'
_cod_database_code 1006129
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
La1 La3+ 4 c -0.0023(7) 0.0249(6) 0.25 0.875 0 d
Sr1 Sr2+ 4 c -0.0023(7) 0.0249(6) 0.25 0.125 0 d
O1 O2- 4 c 0.0678(8) 0.4910(9) 0.25 1. 0 d
O2 O2- 8 d 0.7358(15) 0.2865(7) 0.0358(4) 1. 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
O2- -2.000
Mn3+ 3.125
|
1006130.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006130.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_1006130
loop_
_publ_author_name
'Pinsard, L'
'Rodriguez-Carvajal, J'
'Revcolevschi, A'
_publ_section_title
;
Structural phase diagram of La1-x Srx Mn O3 for low Sr doping
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 152
_journal_page_last 156
_journal_volume 262
_journal_year 1997
_chemical_formula_structural '(La0.875 Sr0.125) (Mn O3)'
_chemical_formula_sum 'La0.875 Mn O3 Sr0.125'
_chemical_name_systematic
;
Lanthanum strontium manganese oxide (0.88/0.12/1/3) - O
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5448(2)
_cell_length_b 5.5258(2)
_cell_length_c 7.7927(3)
_cell_volume 238.8
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'La.875 Mn O3 Sr.125'
_cod_database_code 1006130
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
La1 La3+ 4 c -0.0031(6) 0.0191(5) 0.25 0.875 0 d
Sr1 Sr2+ 4 c -0.0031(6) 0.0191(5) 0.25 0.125 0 d
O1 O2- 4 c 0.0664(7) 0.4923(8) 0.25 1. 0 d
O2 O2- 8 d 0.7308(9) 0.2785(7) 0.0353(3) 1. 0 d
Mn1 Mn3+ 4 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
O2- -2.000
Mn3+ 3.125
|
1006131.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006131.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_1006131
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural 'La2 (Ni O4)'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Dilanthanum niccolate'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4324(4)
_cell_length_b 5.5277(4)
_cell_length_c 12.488(1)
_cell_volume 375.0
_refine_ls_R_factor_all 0.0133
_cod_database_code 1006131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. -0.010(1) 0.3637(3) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.009(1) 1. 0 d
O2 O2- 8 f 0. 0.044(1) 0.1783(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006132.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006132.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_1006132
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.97 Sr0.03) (Ni O4)'
_chemical_formula_sum 'La1.97 Ni O4 Sr0.03'
_chemical_name_systematic 'Lanthanum strontium niccolate (0.97/0.03/1)'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4325(4)
_cell_length_b 5.5148(4)
_cell_length_c 12.523(1)
_cell_volume 375.2
_refine_ls_R_factor_all 0.015
_cod_original_formula_sum 'La1.97 Ni O4 Sr.03'
_cod_database_code 1006132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. -0.014(1) 0.3636(3) 0.985 0 d
Sr1 Sr2+ 8 f 0. -0.014(1) 0.3636(3) 0.015 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.009(1) 1. 0 d
O2 O2- 8 f 0. 0.039(2) 0.1779(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni2+ 2.030
O2- -2.000
|
1006133.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006133.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_1006133
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.94 Sr0.06) (Ni O3.94)'
_chemical_formula_sum 'La1.94 Ni O3.94 Sr0.06'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.94/0.06/1/3.9)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4332(4)
_cell_length_b 5.4994(4)
_cell_length_c 12.5734(6)
_cell_volume 375.7
_refine_ls_R_factor_all 0.061
_cod_original_formula_sum 'La1.94 Ni O3.94 Sr.06'
_cod_database_code 1006133
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. -0.010(1) 0.3631(4) 0.97 0 d
Sr1 Sr2+ 8 f 0. -0.010(1) 0.3631(4) 0.03 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.008(1) 0.97(1) 0 d
O2 O2- 8 f 0. 0.036(2) 0.1776(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Sr2+ 2.000
Ni2+ 1.940
O2- -2.000
|
1006134.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006134.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_1006134
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.9 Sr0.1) (Ni O2.9)'
_chemical_formula_sum 'La1.9 Ni O2.9 Sr0.1'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.9/0.1/1/2.9)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-B 2ab'
_symmetry_space_group_name_H-M 'B 1 1 2/n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 5.4402(1)
_cell_length_b 5.4764(1)
_cell_length_c 12.5910(2)
_cell_volume 375.1
_refine_ls_R_factor_all 0.056
_cod_original_formula_sum 'La1.9 Ni O2.9 Sr.1'
_cod_database_code 1006134
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
1/2+x,y,1/2+z
-x,1/2-y,1/2+z
1/2-x,-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
La1 La2+ 8 f 0. -0.0069(4) 0.3628(1) 0.95 0 d
Sr1 Sr2+ 8 f 0. -0.0069(4) 0.3628(1) 0.05 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0068(3) 0.41(1) 0 d
O2 O2- 4 e 0.25 0.25(2) -0.4932(3) 0.49(1) 0 d
O3 O2- 8 f 0. 0.0280(5) 0.1763(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La2+ 2.000
Sr2+ 2.000
Ni2+ 1.800
O2- -2.000
|
1006135.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006135.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_1006135
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.85 Sr0.15) (Ni O2.219)'
_chemical_formula_sum 'La1.85 Ni O2.219 Sr0.15'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.85/0.15/1/2.22)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8199(3)
_cell_length_b 3.8536(3)
_cell_length_c 12.5887(8)
_cell_volume 185.3
_refine_ls_R_factor_all 0.0504
_cod_original_formula_sum 'La1.85 Ni O2.219 Sr.15'
_cod_database_code 1006135
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
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-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La2+ 4 i 0. .0(1) 0.3628(4) 0.925 0 d
Sr1 Sr2+ 4 i 0. .0(1) 0.3628(4) 0.075 0 d
Ni1 Ni0+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0.5 0. .0(1) 0.099(2) 0 d
O2 O2- 2 d 0. 0.5 0. 0.120(2) 0 d
O3 O2- 4 i 0. 0. 0.1751(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La2+ 2.000
Sr2+ 2.000
Ni0+ 0.440
O2- -2.000
|
1006136.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006136.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_1006136
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.8 Sr0.2) (Ni O2.212)'
_chemical_formula_sum 'La1.8 Ni O2.212 Sr0.2'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.8/0.2/1/2.2)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7970(3)
_cell_length_b 3.8545(3)
_cell_length_c 12.6148(8)
_cell_volume 184.6
_refine_ls_R_factor_all 0.0622
_cod_original_formula_sum 'La1.8 Ni O2.212 Sr.2'
_cod_database_code 1006136
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
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-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La2+ 4 i 0. .0(1) 0.3626(3) 0.9 0 d
Sr1 Sr2+ 4 i 0. .0(1) 0.3626(3) 0.1 0 d
Ni1 Ni0+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0.5 0. .0(1) 0.090(1) 0 d
O2 O2- 2 d 0. 0.5 0. 0.122(1) 0 d
O3 O2- 4 i 0. 0. 0.1740(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La2+ 2.000
Sr2+ 2.000
Ni0+ 0.430
O2- -2.000
|
1006137.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006137.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_1006137
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.75 Sr0.25) (Ni O2.212)'
_chemical_formula_sum 'La1.75 Ni O2.212 Sr0.25'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.75/0.25/1/2.2)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7797(5)
_cell_length_b 3.8549(5)
_cell_length_c 12.657(1)
_cell_volume 184.4
_refine_ls_R_factor_all 0.0625
_cod_original_formula_sum 'La1.75 Ni O2.212 Sr.25'
_cod_database_code 1006137
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
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-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La2+ 4 i 0. .0(1) 0.3623(5) 0.875 0 d
Sr1 Sr2+ 4 i 0. .0(1) 0.3623(5) 0.125 0 d
Ni1 Ni0+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0.5 0. .0(1) 0.086(2) 0 d
O2 O2- 2 d 0. 0.5 0. 0.123(2) 0 d
O3 O2- 4 i 0. 0. 0.1733(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La2+ 2.000
Sr2+ 2.000
Ni0+ 0.420
O2- -2.000
|
1006138.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-02 02:05:53 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006138.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_1006138
loop_
_publ_author_name
'Medarde, M.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Oxygen vacancy ordering in La~2-x~Sr~x~NiO~4-\d~ (0 <= x <= 0.5):
the crystal structure and defects investigated by neutron diffraction
;
_journal_coden_ASTM ZPCMDN
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Physik B: Condensed Matter
;
_journal_page_first 307
_journal_page_last 315
_journal_paper_doi 10.1007/s002570050293
_journal_volume 102
_journal_year 1997
_chemical_formula_structural '(La1.5 Sr0.5) (Ni O2.198)'
_chemical_formula_sum 'La1.5 Ni O2.198 Sr0.5'
_chemical_name_systematic
;
Lanthanum strontium nickel oxide (1.5/0.5/1/2.2)
;
_space_group_IT_number 71
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 71
_symmetry_space_group_name_Hall '-I 2 2'
_symmetry_space_group_name_H-M 'I m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.7605(3)
_cell_length_b 3.8600(2)
_cell_length_c 12.6607(8)
_cell_volume 183.8
_refine_ls_R_factor_all 0.0389
_cod_original_formula_sum 'La1.5 Ni O2.198 Sr.5'
_cod_database_code 1006138
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
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-x,1/2-y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La2+ 4 i 0. .0(1) 0.3620(3) 0.75 0 d
Sr1 Sr2+ 4 i 0. .0(1) 0.3620(3) 0.25 0 d
Ni1 Ni0+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 2 b 0.5 0. .0(1) 0.075(1) 0 d
O2 O2- 2 d 0. 0.5 0. 0.123(1) 0 d
O3 O2- 4 i 0. 0. 0.1710(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La2+ 2.000
Sr2+ 2.000
Ni0+ 0.400
O2- -2.000
|
1006139.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006139.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_1006139
loop_
_publ_author_name
'Medarde, M'
'Rodriguez-Carvajal, J'
'Vallet-Regi, M'
'Gonzalez-Calbet, J M'
'Alonso, J'
_publ_section_title
;
Crystal structure and microstructure of Nd1.8 Sr0.2 NiO3.72: a K2 Ni F4-
type nickelate with monoclinic symmetry and ordered oxygen vacancies
;
_journal_coden_ASTM PRBMDO
_journal_issue 13
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 8591
_journal_page_last 8599
_journal_paper_doi 10.1103/PhysRevB.49.8591
_journal_volume 49
_journal_year 1994
_chemical_formula_structural '(Nd1.8 Sr0.2) (Ni O3.7)'
_chemical_formula_sum 'Nd1.8 Ni O3.7 Sr0.2'
_chemical_name_systematic
;
Neodymium strontium nickel oxide (1.8/0.2/1/3.7)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-B 2ab'
_symmetry_space_group_name_H-M 'B 1 1 2/n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.782(5)
_cell_formula_units_Z 4
_cell_length_a 5.3473(5)
_cell_length_b 5.4554(5)
_cell_length_c 12.275(1)
_cell_volume 358.0
_refine_ls_R_factor_all 0.0116
_cod_original_formula_sum 'Nd1.8 Ni O3.7 Sr.2'
_cod_database_code 1006139
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
1/2+x,y,1/2+z
-x,1/2-y,1/2+z
1/2-x,-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
Nd1 Nd3+ 8 f 0. -0.009(1) 0.3625(3) 0.9 0 d
Sr1 Sr2+ 8 f 0. -0.009(1) 0.3625(3) 0.1 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.011(1) 0.76 0 d
O2 O2- 4 e 0.25 0.25 0.489(1) 0.94 0 d
O3 O2- 8 f 0. 0.054(1) 0.1773(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Ni2+ 1.600
O2- -2.000
|
1006140.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006140.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_1006140
loop_
_publ_author_name
'Medarde, M'
'Rodriguez-Carvajal, J'
'Vallet-Regi, M'
'Gonzalez-Calbet, J M'
'Alonso, J'
_publ_section_title
;
Crystal structure and microstructure of Nd1.8 Sr0.2 NiO3.72: a K2 Ni F4-
type nickelate with monoclinic symmetry and ordered oxygen vacancies
;
_journal_coden_ASTM PRBMDO
_journal_issue 13
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 8591
_journal_page_last 8599
_journal_paper_doi 10.1103/PhysRevB.49.8591
_journal_volume 49
_journal_year 1994
_chemical_formula_structural '(Nd1.8 Sr0.2) (Ni O3.72)'
_chemical_formula_sum 'Nd1.8 Ni O3.72 Sr0.2'
_chemical_name_systematic
;
Neodymium strontium nickel oxide (1.8/0.2/1/3.7)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-B 2ab'
_symmetry_space_group_name_H-M 'B 1 1 2/n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.788(6)
_cell_formula_units_Z 4
_cell_length_a 5.3578(5)
_cell_length_b 5.4394(5)
_cell_length_c 12.250(2)
_cell_volume 357.0
_refine_ls_R_factor_all 0.0116
_cod_original_formula_sum 'Nd1.8 Ni O3.72 Sr.2'
_cod_database_code 1006140
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
1/2+x,y,1/2+z
-x,1/2-y,1/2+z
1/2-x,-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
Nd1 Nd3+ 8 f 0. -0.008(1) 0.3626(3) 0.9 0 d
Sr1 Sr2+ 8 f 0. -0.008(1) 0.3626(3) 0.1 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.011(3) 0.76 0 d
O2 O2- 4 e 0.25 0.25 0.489(3) 0.94 0 d
O3 O2- 8 f 0. 0.053(1) 0.1781(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Sr2+ 2.000
Ni2+ 1.600
O2- -2.000
|
1006141.cif | #------------------------------------------------------------------------------
#$Date: 2020-03-03 12:52:38 +0200 (Tue, 03 Mar 2020) $
#$Revision: 248650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006141.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_1006141
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Hennion, M'
'Moussa, F'
'Moudden, A H'
'Pinsard, L'
'Revcolevschi, A'
_publ_section_title
;
Neutron-diffraction of the Jahn-Teller transition in stoichiometric La
Mn O3
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 3189
_journal_page_last 3192
_journal_volume 57
_journal_year 1998
_journal_paper_doi 10.1103/PhysRevB.57.R3189
_chemical_formula_structural 'La (Mn O3)'
_chemical_formula_sum 'La Mn O3'
_chemical_name_systematic 'Lanthanum manganate(III)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5367(1)
_cell_length_b 5.7473(1)
_cell_length_c 7.6929(2)
_cell_volume 244.8
_diffrn_ambient_temperature 298
_refine_ls_R_factor_all 0.0898
_cod_database_code 1006141
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
La1 La3+ 4 c -0.0078(3) 0.0490(2) 0.25 1. 0 d
Mn1 Mn3+ 4 a 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0745(3) 0.4874(3) 0.25 1. 0 d
O2 O2- 8 d 0.7256(2) 0.3066(2) 0.0384(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mn3+ 3.000
O2- -2.000
|
1006142.cif | #------------------------------------------------------------------------------
#$Date: 2020-03-03 12:52:38 +0200 (Tue, 03 Mar 2020) $
#$Revision: 248650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006142.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_1006142
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Hennion, M'
'Moussa, F'
'Moudden, A H'
'Pinsard, L'
'Revcolevschi, A'
_publ_section_title
;
Neutron-diffraction of the Jahn-Teller transition in stoichiometric La
Mn O3
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 3189
_journal_page_last 3192
_journal_volume 57
_journal_year 1998
_journal_paper_doi 10.1103/PhysRevB.57.R3189
_chemical_formula_structural 'La (Mn O3)'
_chemical_formula_sum 'La Mn O3'
_chemical_name_systematic 'Lanthanum manganate(III)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5520(2)
_cell_length_b 5.7269(2)
_cell_length_c 7.7365(2)
_cell_volume 246.0
_diffrn_ambient_temperature 573
_refine_ls_R_factor_all 0.0104
_cod_database_code 1006142
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
La1 La3+ 4 c -0.0063(3) 0.0443(2) 0.25 1. 0 d
Mn1 Mn3+ 4 a 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0725(3) 0.4885(3) 0.25 1. 0 d
O2 O2- 8 d 0.7257(2) 0.3038(2) 0.0378(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mn3+ 3.000
O2- -2.000
|
1006143.cif | #------------------------------------------------------------------------------
#$Date: 2020-03-03 12:52:38 +0200 (Tue, 03 Mar 2020) $
#$Revision: 248650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006143.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_1006143
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Hennion, M'
'Moussa, F'
'Moudden, A H'
'Pinsard, L'
'Revcolevschi, A'
_publ_section_title
;
Neutron-diffraction of the Jahn-Teller transition in stoichiometric La
Mn O3
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 3189
_journal_page_last 3192
_journal_volume 57
_journal_year 1998
_journal_paper_doi 10.1103/PhysRevB.57.R3189
_chemical_formula_structural 'La (Mn O3)'
_chemical_formula_sum 'La Mn O3'
_chemical_name_systematic 'Lanthanum manganate(III)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.5817(3)
_cell_length_b 5.5834(2)
_cell_length_c 7.8896(4)
_cell_volume 245.9
_diffrn_ambient_temperature 798
_refine_ls_R_factor_all 0.0113
_cod_database_code 1006143
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
La1 La3+ 4 c -0.0046(9) 0.0217(3) 0.25 1. 0 d
Mn1 Mn3+ 4 a 0.5 0. 0. 1. 0 d
O1 O2- 4 c 0.0687(10) 0.4890(8) 0.25 1. 0 d
O2 O2- 8 d 0.7229(6) 0.2831(5) 0.0386(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mn3+ 3.000
O2- -2.000
|
1006144.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006144.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_1006144
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn5 Cr) Ge6'
_chemical_formula_sum 'Cr Dy Ge6 Mn5'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/5/1/6)
;
_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 5.2187(3)
_cell_length_b 5.2187(3)
_cell_length_c 8.1865(6)
_cell_volume 193.1
_refine_ls_R_factor_all 0.03
_cod_database_code 1006144
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
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_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3469(7) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2520(9) 0.8333 0 d
Cr1 Cr0 6 i 0.5 0. 0.2520(9) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006145.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006145.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_1006145
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn4.5 Cr1.5) Ge6'
_chemical_formula_sum 'Cr1.5 Dy Ge6 Mn4.5'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/4.5/1.5/6)
;
_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 5.2155(3)
_cell_length_b 5.2155(3)
_cell_length_c 8.2018(7)
_cell_volume 193.2
_refine_ls_R_factor_all 0.033
_cod_database_code 1006145
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
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_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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3472(8) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.255(1) 0.75 0 d
Cr1 Cr0 6 i 0.5 0. 0.255(1) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006146.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006146.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_1006146
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn4 Cr2) Ge6'
_chemical_formula_sum 'Cr2 Dy Ge6 Mn4'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/4/2/6)
;
_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 5.2101(3)
_cell_length_b 5.2101(3)
_cell_length_c 8.2102(6)
_cell_volume 193.0
_refine_ls_R_factor_all 0.021
_cod_database_code 1006146
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3479(7) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.253(2) 0.667 0 d
Cr1 Cr0 6 i 0.5 0. 0.253(2) 0.333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006147.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006147.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_1006147
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn2 Cr4) Ge6'
_chemical_formula_sum 'Cr4 Dy Ge6 Mn2'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/2/4/6)
;
_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 5.185(1)
_cell_length_b 5.185(1)
_cell_length_c 8.252(2)
_cell_volume 192.1
_refine_ls_R_factor_all 0.102
_cod_database_code 1006147
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.348(2) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.251(7) 0.333 0 d
Cr1 Cr0 6 i 0.5 0. 0.251(7) 0.667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006148.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006148.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_1006148
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn Cr5) Ge5.9'
_chemical_formula_sum 'Cr5 Dy Ge5.9 Mn'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/1/5/5.9)
;
_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 5.169(1)
_cell_length_b 5.169(1)
_cell_length_c 8.263(3)
_cell_volume 191.2
_refine_ls_R_factor_all 0.077
_cod_database_code 1006148
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.329(3) 0.95 0 d
Mn1 Mn0 6 i 0.5 0. 0.253(7) 0.1667 0 d
Cr1 Cr0 6 i 0.5 0. 0.253(7) 0.8333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006149.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006149.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_1006149
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy Mn6 Ge6'
_chemical_formula_sum 'Dy Ge6 Mn6'
_chemical_name_systematic 'Dysprosium manganese germanide (1/6/6)'
_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 5.2256(3)
_cell_length_b 5.2256(3)
_cell_length_c 8.1646(6)
_cell_volume 193.1
_refine_ls_R_factor_all 0.041
_cod_database_code 1006149
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3454(5) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2501(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
|
1006150.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006150.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_1006150
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 56
_journal_page_last 60
_journal_paper_doi 10.1016/S0925-8388(97)00312-5
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy Mn6 Ge6'
_chemical_formula_sum 'Dy Ge6 Mn6'
_chemical_name_systematic 'Dysprosium manganese germanide (1/6/6)'
_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 5.2077(3)
_cell_length_b 5.2077(3)
_cell_length_c 8.1515(5)
_cell_volume 191.5
_refine_ls_R_factor_all 0.025
_cod_database_code 1006150
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3445(5) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2503(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
|
1006151.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006151.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_1006151
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/S0925-8388(97)00311-3
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn5 Cr) Ge6'
_chemical_formula_sum 'Cr Dy Ge6 Mn5'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/5/1/6)
;
_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 5.2020(5)
_cell_length_b 5.2020(5)
_cell_length_c 8.1725(7)
_cell_volume 191.5
_refine_ls_R_factor_all 0.015
_cod_database_code 1006151
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3448(1) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2515(9) 0.8333 0 d
Cr1 Cr0 6 i 0.5 0. 0.2515(9) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006152.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006152.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_1006152
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/S0925-8388(97)00311-3
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn5 Cr) Ge6'
_chemical_formula_sum 'Cr Dy Ge6 Mn5'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/5/1/6)
;
_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 5.2084(6)
_cell_length_b 5.2084(6)
_cell_length_c 8.1770(8)
_cell_volume 192.1
_refine_ls_R_factor_all 0.047
_cod_database_code 1006152
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3461(11) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2493(11) 0.8333 0 d
Cr1 Cr0 6 i 0.5 0. 0.2493(11) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006153.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006153.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_1006153
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/S0925-8388(97)00311-3
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn4.5 Cr1.5) Ge6'
_chemical_formula_sum 'Cr1.5 Dy Ge6 Mn4.5'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/4.5/1.5/6)
;
_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 5.1992(7)
_cell_length_b 5.1992(7)
_cell_length_c 8.1837(9)
_cell_volume 191.6
_refine_ls_R_factor_all 0.015
_cod_database_code 1006153
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3507(11) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2509(2) 0.75 0 d
Cr1 Cr0 6 i 0.5 0. 0.2509(2) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006154.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006154.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_1006154
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/S0925-8388(97)00311-3
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn4.5 Cr1.5) Ge6'
_chemical_formula_sum 'Cr1.5 Dy Ge6 Mn4.5'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/4.5/1.5/6)
;
_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 5.2017(8)
_cell_length_b 5.2017(8)
_cell_length_c 8.1857(9)
_cell_volume 191.8
_refine_ls_R_factor_all 0.043
_cod_database_code 1006154
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3485(11) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.254(2) 0.75 0 d
Cr1 Cr0 6 i 0.5 0. 0.254(2) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006155.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006155.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_1006155
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/S0925-8388(97)00311-3
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn4 Cr2) Ge6'
_chemical_formula_sum 'Cr2 Dy Ge6 Mn4'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/4/2/6)
;
_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 5.1946(6)
_cell_length_b 5.1946(6)
_cell_length_c 8.1937(8)
_cell_volume 191.5
_refine_ls_R_factor_all 0.01
_cod_database_code 1006155
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.347(1) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2498(14) 0.667 0 d
Cr1 Cr0 6 i 0.5 0. 0.2498(14) 0.333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006156.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006156.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_1006156
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Andre, G'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of magnetic ordering in Dy Mn6-x Crx Ge6
compounds
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 61
_journal_page_last 69
_journal_paper_doi 10.1016/S0925-8388(97)00311-3
_journal_volume 265
_journal_year 1998
_chemical_formula_structural 'Dy (Mn4 Cr2) Ge6'
_chemical_formula_sum 'Cr2 Dy Ge6 Mn4'
_chemical_name_systematic
;
Dysprosium manganese chromium germanide (1/4/2/6)
;
_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 5.1956(4)
_cell_length_b 5.1956(4)
_cell_length_c 8.1947(8)
_cell_volume 191.6
_refine_ls_R_factor_all 0.01
_cod_database_code 1006156
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
Dy1 Dy0 1 a 0. 0. 0. 1. 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 1. 0 d
Ge2 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
Ge3 Ge0 2 e 0. 0. 0.3484(9) 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2508(19) 0.667 0 d
Cr1 Cr0 6 i 0.5 0. 0.2508(19) 0.333 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Dy0 0.000
Ge0 0.000
Mn0 0.000
Cr0 0.000
|
1006157.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006157.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_1006157
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Magnetic order in the Tb Co6 Ge6 and Tb Co2 Ge2 compounds: a neutron
study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 83
_journal_page_last 89
_journal_paper_doi 10.1016/S0925-8388(98)00556-8
_journal_volume 274
_journal_year 1998
_chemical_formula_analytical '(Tb Co6 Ge6)0.5'
_chemical_formula_structural '(Tb0.36 Ge0.14) (Tb0.264 Ge0.744) Ge2 Co3'
_chemical_formula_sum 'Co3 Ge2.884 Tb0.624'
_chemical_name_systematic 'Terbium cobalt germanide (0.62/2.88/3)'
_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 5.0971(3)
_cell_length_b 5.0971(3)
_cell_length_c 3.9309(2)
_cell_volume 88.4
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Co3 Ge2.884 Tb.624'
_cod_database_code 1006157
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
Tb1 Tb0 1 a 0. 0. 0. 0.36(1) 0 d
Ge1 Ge0 1 a 0. 0. 0. 0.14(1) 0 d
Tb2 Tb0 2 e 0. 0. 0.3165(6) 0.132(1) 0 d
Ge2 Ge0 2 e 0. 0. 0.3165(6) 0.372(1) 0 d
Co1 Co0 3 g 0.5 0. 0.5 1. 0 d
Ge3 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Co0 0.000
|
1006158.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006158.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_1006158
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Magnetic order in the Tb Co6 Ge6 and Tb Co2 Ge2 compounds: a neutron
study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 83
_journal_page_last 89
_journal_paper_doi 10.1016/S0925-8388(98)00556-8
_journal_volume 274
_journal_year 1998
_chemical_formula_structural 'Tb Co2 Ge2'
_chemical_formula_sum 'Co2 Ge2 Tb'
_chemical_name_systematic 'Terbium cobalt germanide (1/2/2)'
_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 3.9819(5)
_cell_length_b 3.9819(5)
_cell_length_c 10.086(2)
_cell_volume 159.9
_refine_ls_R_factor_all 0.113
_cod_database_code 1006158
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_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
Tb1 Tb0 2 a 0. 0. 0. 1. 0 d
Ge1 Ge0 4 e 0. 0. 0.3728(7) 1. 0 d
Co1 Co0 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Co0 0.000
|
1006159.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006159.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_1006159
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Magnetic order in the Tb Co6 Ge6 and Tb Co2 Ge2 compounds: a neutron
study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 83
_journal_page_last 89
_journal_paper_doi 10.1016/S0925-8388(98)00556-8
_journal_volume 274
_journal_year 1998
_chemical_formula_analytical '(Tb Co6 Ge6)0.5'
_chemical_formula_structural '(Tb0.36 Ge0.14) (Tb0.264 Ge0.744) Ge2 Co3'
_chemical_formula_sum 'Co3 Ge2.884 Tb0.624'
_chemical_name_systematic 'Terbium cobalt germanide (0.62/2.88/3)'
_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 5.0976(2)
_cell_length_b 5.0976(2)
_cell_length_c 3.9286(2)
_cell_volume 88.4
_refine_ls_R_factor_all 0.021
_cod_original_formula_sum 'Co3 Ge2.884 Tb.624'
_cod_database_code 1006159
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
Tb1 Tb0 1 a 0. 0. 0. 0.36 0 d
Ge1 Ge0 1 a 0. 0. 0. 0.14 0 d
Tb2 Tb0 2 e 0. 0. 0.3155(1) 0.132 0 d
Ge2 Ge0 2 e 0. 0. 0.3155(1) 0.372 0 d
Co1 Co0 3 g 0.5 0. 0.5 1. 0 d
Ge3 Ge0 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Co0 0.000
|
1006160.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006160.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_1006160
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Magnetic order in the Tb Co6 Ge6 and Tb Co2 Ge2 compounds: a neutron
study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 83
_journal_page_last 89
_journal_paper_doi 10.1016/S0925-8388(98)00556-8
_journal_volume 274
_journal_year 1998
_chemical_formula_structural 'Tb Co2 Ge2'
_chemical_formula_sum 'Co2 Ge2 Tb'
_chemical_name_systematic 'Terbium cobalt germanide (1/2/2)'
_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 3.979(1)
_cell_length_b 3.979(1)
_cell_length_c 10.099(3)
_cell_volume 159.9
_refine_ls_R_factor_all 0.074
_cod_database_code 1006160
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_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
Tb1 Tb0 2 a 0. 0. 0. 1. 0 d
Ge1 Ge0 4 e 0. 0. 0.3725(2) 1. 0 d
Co1 Co0 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Co0 0.000
|
1006161.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006161.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_1006161
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Magnetic order in the Tb Co6 Ge6 and Tb Co2 Ge2 compounds: a neutron
study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 83
_journal_page_last 89
_journal_paper_doi 10.1016/S0925-8388(98)00556-8
_journal_volume 274
_journal_year 1998
_chemical_formula_structural 'Tb Co2 Ge2'
_chemical_formula_sum 'Co2 Ge2 Tb'
_chemical_name_systematic 'Terbium cobalt germanide (1/2/2)'
_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 3.979(1)
_cell_length_b 3.979(1)
_cell_length_c 10.103(3)
_cell_volume 160.0
_refine_ls_R_factor_all 0.032
_cod_database_code 1006161
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_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
Tb1 Tb0 2 a 0. 0. 0. 1. 0 d
Ge1 Ge0 4 e 0. 0. 0.3725(2) 1. 0 d
Co1 Co0 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Co0 0.000
|
1006162.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006162.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_1006162
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Magnetic order in the Tb Co6 Ge6 and Tb Co2 Ge2 compounds: a neutron
study
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 83
_journal_page_last 89
_journal_paper_doi 10.1016/S0925-8388(98)00556-8
_journal_volume 274
_journal_year 1998
_chemical_formula_structural 'Tb Co2 Ge2'
_chemical_formula_sum 'Co2 Ge2 Tb'
_chemical_name_systematic 'Terbium cobalt germanide (1/2/2)'
_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 3.979(1)
_cell_length_b 3.979(1)
_cell_length_c 10.105(3)
_cell_volume 160.0
_refine_ls_R_factor_all 0.032
_cod_database_code 1006162
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_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
Tb1 Tb0 2 a 0. 0. 0. 1. 0 d
Ge1 Ge0 4 e 0. 0. 0.3725(2) 1. 0 d
Co1 Co0 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Co0 0.000
|
1006163.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006163.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_1006163
loop_
_publ_author_name
'Hernandez-Velasco, J'
'Saez-Puche, R'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Yb2 Ba Co O5 magnetic and crystal structure determination from neutron
scattering
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 651
_journal_page_last 656
_journal_volume 275
_journal_year 1998
_chemical_formula_structural 'Yb2 Ba Co O5'
_chemical_formula_sum 'Ba Co O5 Yb2'
_chemical_name_systematic 'Diytterbium barium cobalt oxide'
_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 12.1745(2)
_cell_length_b 5.6594(1)
_cell_length_c 6.9993(1)
_cell_volume 482.3
_refine_ls_R_factor_all 0.025
_cod_database_code 1006163
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Yb1 Yb3+ 4 c 0.2912(2) 0.25 0.1203(4) 1. 0 d
Yb2 Yb3+ 4 c 0.0740(2) 0.25 0.3994(3) 1. 0 d
Co1 Co2+ 4 c 0.6545(9) 0.25 0.6934(11) 1. 0 d
Ba1 Ba2+ 4 c 0.9016(4) 0.25 0.9256(8) 1. 0 d
O1 O2- 8 d 0.4347(3) -0.0037(7) 0.1669(4) 1. 0 d
O2 O2- 8 d 0.2255(3) 0.4976(7) 0.3620(5) 1. 0 d
O3 O2- 4 c 0.1042(4) 0.25 0.0783(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Co2+ 2.000
Ba2+ 2.000
O2- -2.000
|
1006164.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006164.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_1006164
loop_
_publ_author_name
'Suarez, M'
'Barcina, L M'
'Llavona, R'
'Rodriguez, J'
'Salvado, M A'
'Pertierra, P'
'Garcia-Granda, S'
_publ_section_title
;
Synthesis, crystal structure and intercalation behaviour of hafnium
phosphate dihydrogenphosphate dihydrate
;
_journal_coden_ASTM JCDTBI
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic
Chemistry (1972-)
;
_journal_page_first 99
_journal_page_last 102
_journal_volume 1998
_journal_year 1998
_chemical_formula_structural 'Hf (P O4) (H2 P O4) (H2 O)2'
_chemical_formula_sum 'H6 Hf O10 P2'
_chemical_name_systematic
;
Hafnium phosphate(V) dihydrogenphosphate(V) dihydrate
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 98.594(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.3499(3)
_cell_length_b 6.5949(4)
_cell_length_c 12.3939(8)
_cell_volume 432.4
_refine_ls_R_factor_all 0.031
_cod_database_code 1006164
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hf1 Hf4+ 2 a 0.8026(4) 0.25 0.1258(2) 1. 0 d
P1 P5+ 2 a 0.244(1) 0.240(1) 0.9395(5) 1. 0 d
P2 P5+ 2 a 0.370(1) 0.187(1) 0.3089(5) 1. 0 d
O1 O2- 2 a 0.054(3) 0.216(5) 0.018(1) 1. 0 d
O2 O2- 2 a 0.201(9) 0.059(4) 0.863(3) 1. 0 d
O3 O2- 2 a 0.21(1) 0.434(3) 0.873(3) 1. 0 d
O4 O2- 2 a 0.520(2) 0.228(7) 0.993(1) 1. 0 d
O5 O2- 2 a 0.089(2) 0.225(7) 0.258(1) 1. 0 d
O6 O2- 2 a 0.543(4) 0.255(7) 0.227(1) 1. 0 d
O7 O2- 2 a 0.368(5) 0.952(1) 0.315(2) 1. 1 d
O8 O2- 2 a 0.398(4) 0.318(3) 0.4127(9) 1. 1 d
O9 O2- 2 a 0.185(3) 0.190(3) 0.641(1) 1. 2 d
O10 O2- 2 a 0.123(4) 0.524(3) 0.539(2) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf4+ 4.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1006165.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006165.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_1006165
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Oleksyn, O'
'Rodriguez-Carvajal, J'
'Andre, G'
'Brueck, E'
'Buschow, K H J'
_publ_section_title
;
Atomic disorder, magnetic order and phase transitions of Tb Fe6 Ge6
studied by X-ray, neutron diffraction and magnetic measurements
(I).
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 96
_journal_page_last 110
_journal_paper_doi 10.1016/S0304-8853(97)01012-3
_journal_volume 182
_journal_year 1998
_chemical_formula_structural 'Tb Fe6 Ge6'
_chemical_formula_sum 'Fe6 Ge6 Tb'
_chemical_name_systematic 'Terbium iron germanide (1/6/6)'
_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 8.1293(1)
_cell_length_b 17.73192(3)
_cell_length_c 5.11877(1)
_cell_volume 737.9
_refine_ls_R_factor_all 0.026
_cod_database_code 1006165
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
Tb1 Tb0 4 c 0. 0.122(1) 0.25 0.89(1) 0 d
Tb2 Tb0 4 c 0.5 0.128(1) 0.25 0.11(1) 0 d
Ge1 Ge0 4 c 0. 0.039(1) 0.75 1. 0 d
Ge2 Ge0 4 c 0.5 0.044(1) 0.75 1. 0 d
Ge3 Ge0 4 c 0. 0.208(1) 0.75 1. 0 d
Ge4 Ge0 4 c 0.5 0.2027(8) 0.75 1. 0 d
Ge5 Ge0 8 g 0.3475(2) 0.1257(6) 0.25 0.89(1) 0 d
Ge6 Ge0 8 g 0.8475(2) 0.1243(6) 0.25 0.11(1) 0 d
Fe1 Fe0 8 d 0.25 0.25 0. 1. 0 d
Fe2 Fe0 8 e 0.2509(5) 0. 0. 1. 0 d
Fe3 Fe0 8 g 0.2509(5) 0.1233(8) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Fe0 0.000
|
1006166.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006166.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_1006166
loop_
_publ_author_name
'Zaharko, O'
'Schobinger-Papamantellos, P'
'Ritter, C'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Influence of thermal history on crystal structure, microstructure and
magnetic properties of Tb Fe6 Ge6 (II)
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 293
_journal_page_last 308
_journal_paper_doi 10.1016/S0304-8853(98)00148-6
_journal_volume 187
_journal_year 1998
_chemical_formula_structural 'Tb Fe6 Ge6'
_chemical_formula_sum 'Fe6 Ge6 Tb'
_chemical_name_systematic 'Terbium hexairon hexagermanide'
_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 8.13071(9)
_cell_length_b 17.69899(30)
_cell_length_c 5.12618
_cell_volume 737.7
_refine_ls_R_factor_all 0.023
_cod_database_code 1006166
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
Tb1 Tb0 4 c 0. 0.1257(6) 0.25 1. 0 d
Ge1 Ge0 4 c 0. 0.0430(4) 0.75 1. 0 d
Ge2 Ge0 4 c 0.5 0.0431(5) 0.75 1. 0 d
Ge3 Ge0 4 c 0. 0.2134(3) 0.75 1. 0 d
Ge4 Ge0 4 c 0.5 0.2064(5) 0.75 1. 0 d
Ge5 Ge0 8 g 0.3477(1) 0.1248(3) 0.25 1. 0 d
Fe1 Fe0 8 d 0.25 0.25 0. 1. 0 d
Fe2 Fe0 8 e 0.2502(2) 0. 0. 1. 0 d
Fe3 Fe0 8 g 0.2502(2) 0.1254(5) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Fe0 0.000
|
1006167.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006167.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_1006167
loop_
_publ_author_name
'Zaharko, O'
'Schobinger-Papamantellos, P'
'Ritter, C'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Influence of thermal history on crystal structure, microstructure and
magnetic properties of Tb Fe6 Ge6 (II)
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 293
_journal_page_last 308
_journal_paper_doi 10.1016/S0304-8853(98)00148-6
_journal_volume 187
_journal_year 1998
_chemical_formula_structural 'Tb Fe6 Ge6'
_chemical_formula_sum 'Fe6 Ge6 Tb'
_chemical_name_systematic 'Terbium hexairon hexagermanide'
_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 8.1293(1)
_cell_length_b 17.73192(3)
_cell_length_c 5.11877(1)
_cell_volume 737.9
_refine_ls_R_factor_all 0.026
_cod_database_code 1006167
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
Tb1 Tb0 4 c 0. 0.122(1) 0.25 0.89(1) 0 d
Tb2 Tb0 4 c 0.5 0.128(1) 0.25 0.11(1) 0 d
Ge1 Ge0 4 c 0. 0.039(1) 0.75 1. 0 d
Ge2 Ge0 4 c 0.5 0.044(1) 0.75 1. 0 d
Ge3 Ge0 4 c 0. 0.208(1) 0.75 1. 0 d
Ge4 Ge0 4 c 0.5 0.2027(8) 0.75 1. 0 d
Ge5 Ge0 8 g 0.3475(2) 0.1257(6) 0.25 0.89(1) 0 d
Ge6 Ge0 8 g 0.8475(2) 0.1243(6) 0.25 0.11(1) 0 d
Fe1 Fe0 8 d 0.25 0.25 0. 1. 0 d
Fe2 Fe0 8 e 0.2509(5) 0. 0. 1. 0 d
Fe3 Fe0 8 g 0.2509(5) 0.1233(8) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Fe0 0.000
|
1006168.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006168.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_1006168
loop_
_publ_author_name
'Zaharko, O'
'Schobinger-Papamantellos, P'
'Ritter, C'
'Rodriguez-Carvajal, J'
'Buschow, K H J'
_publ_section_title
;
Influence of thermal history on crystal structure, microstructure and
magnetic properties of Tb Fe6 Ge6 (II)
;
_journal_coden_ASTM JMMMDC
_journal_name_full 'Journal of Magnetism and Magnetic Materials'
_journal_page_first 293
_journal_page_last 308
_journal_paper_doi 10.1016/S0304-8853(98)00148-6
_journal_volume 187
_journal_year 1998
_chemical_formula_structural 'Tb Fe6 Ge6'
_chemical_formula_sum 'Fe6 Ge6 Tb'
_chemical_name_systematic 'Terbium hexairon hexagermanide'
_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 8.1292(1)
_cell_length_b 17.73227(3)
_cell_length_c 5.11886(1)
_cell_volume 737.9
_refine_ls_R_factor_all 0.023
_cod_database_code 1006168
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
Tb1 Tb0 4 c 0. 0.122(1) 0.25 0.830(6) 0 d
Tb2 Tb0 4 c 0.5 0.128(1) 0.25 0.170(6) 0 d
Ge1 Ge0 4 c 0. 0.0376(9) 0.75 1. 0 d
Ge2 Ge0 4 c 0.5 0.0433(8) 0.75 1. 0 d
Ge3 Ge0 4 c 0. 0.213(1) 0.75 1. 0 d
Ge4 Ge0 4 c 0.5 0.2045(9) 0.75 1. 0 d
Ge5 Ge0 8 g 0.3477(2) 0.1252(6) 0.25 0.830(6) 0 d
Ge6 Ge0 8 g 0.8477(2) 0.1248(6) 0.25 0.170(6) 0 d
Fe1 Fe0 8 d 0.25 0.25 0. 1. 0 d
Fe2 Fe0 8 e 0.2508(5) 0. 0. 1. 0 d
Fe3 Fe0 8 g 0.2508(5) 0.1240(6) 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tb0 0.000
Ge0 0.000
Fe0 0.000
|
1006169.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006169.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_1006169
loop_
_publ_author_name
'Dunaevskii, S M'
'Kurbakov, A I'
'Trunov, V A'
'Chernyshov, D Yu'
'Popov, V V'
'Chernyshev, V V'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Atomic structure and transport and magnetic properties of the Sm1-x Srx
Mn O3 system
;
_journal_coden_ASTM FTVTAC
_journal_issue 7
_journal_name_full
;
Fizika Tverdogo Tela (Leningrad) (= Solid State Physics)
;
_journal_page_first 1271
_journal_page_last 1276
_journal_volume 40
_journal_year 1998
_chemical_formula_structural '(Sm0.75 Sr0.25) Mn O3'
_chemical_formula_sum 'Mn O3 Sm0.75 Sr0.25'
_chemical_name_systematic
;
Samarium strontium manganese oxide (0.75/0.25/1/3)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ac'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.3
_cell_formula_units_Z 4
_cell_length_a 5.479
_cell_length_b 7.686
_cell_length_c 5.453
_cell_volume 229.6
_cod_original_formula_sum 'Mn O3 Sm.75 Sr.25'
_cod_database_code 1006169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 2 c 0.5 0. 0. 1. 0 d
Mn2 Mn3+ 2 d 0. 0.5 0.5 1. 0 d
Sm1 Sm3+ 4 e 0.035 0.242 -0.014 0.75 0 d
Sr1 Sr2+ 4 e 0.035 0.242 -0.014 0.25 0 d
O1 O2- 4 e 0.483 0.262 0.055 1. 0 d
O2 O2- 4 e 0.289 0.044 0.742 1. 0 d
O3 O2- 4 e 0.686 0.539 0.296 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.250
Sm3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1006170.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006170.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_1006170
loop_
_publ_author_name
'Dunaevskii, S M'
'Kurbakov, A I'
'Trunov, V A'
'Chernyshov, D Yu'
'Popov, V V'
'Chernyshev, V V'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Atomic structure and transport and magnetic properties of the Sm1-xSrx
Mn O3 system
;
_journal_coden_ASTM FTVTAC
_journal_issue 7
_journal_name_full
;
Fizika Tverdogo Tela (Leningrad) (= Solid State Physics)
;
_journal_page_first 1271
_journal_page_last 1276
_journal_volume 40
_journal_year 1998
_chemical_formula_structural 'Sm0.75 Sr0.25 Mn O3'
_chemical_formula_sum 'Mn O3 Sm0.75 Sr0.25'
_chemical_name_systematic
;
Samarium strontium manganese oxide (0.75/0.25/1/3)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ac'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.49
_cell_formula_units_Z 4
_cell_length_a 5.5062
_cell_length_b 7.672
_cell_length_c 5.435
_cell_volume 229.6
_cod_original_formula_sum 'Mn O3 Sm.75 Sr.25'
_cod_database_code 1006170
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 2 c 0.5 0. 0. 1. 0 d
Mn2 Mn3+ 2 d 0. 0.5 0.5 1. 0 d
Sm1 Sm3+ 4 e 0.042 0.237 -0.024 0.75 0 d
Sr1 Sr2+ 4 e 0.042 0.237 -0.024 0.25 0 d
O1 O2- 4 e 0.491 0.242 0.057 1. 0 d
O2 O2- 4 e 0.297 0.034 0.71 1. 0 d
O3 O2- 4 e 0.713 0.541 0.307 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.250
Sm3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1006171.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006171.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_1006171
loop_
_publ_author_name
'Dunaevskii, S M'
'Kurbakov, A I'
'Trunov, V A'
'Chernyshov, D Yu'
'Popov, V V'
'Chernyshev, V V'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Atomic structure and transport and magnetic properties of the Sm1-x Srx
Mn O3 system
;
_journal_coden_ASTM FTVTAC
_journal_issue 7
_journal_name_full
;
Fizika Tverdogo Tela (Leningrad) (= Solid State Physics)
;
_journal_page_first 1271
_journal_page_last 1276
_journal_volume 40
_journal_year 1998
_chemical_formula_structural 'Sm0.75 Sr0.25 Mn O3'
_chemical_formula_sum 'Mn O3 Sm0.75 Sr0.25'
_chemical_name_systematic
;
Samarium strontium manganese oxide (0.75/0.25/1/3)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ac'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.47
_cell_formula_units_Z 4
_cell_length_a 5.498
_cell_length_b 7.672
_cell_length_c 5.435
_cell_volume 229.2
_cod_original_formula_sum 'Mn O3 Sm.75 Sr.25'
_cod_database_code 1006171
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 2 c 0.5 0. 0. 1. 0 d
Mn2 Mn3+ 2 d 0. 0.5 0.5 1. 0 d
Sm1 Sm3+ 4 e 0.043 0.237 -0.022 0.75 0 d
Sr1 Sr2+ 4 e 0.043 0.237 -0.022 0.25 0 d
O1 O2- 4 e 0.492 0.247 0.049 1. 0 d
O2 O2- 4 e 0.302 0.035 0.703 1. 0 d
O3 O2- 4 e 0.718 0.545 0.306 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.250
Sm3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1006172.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006172.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_1006172
loop_
_publ_author_name
'Dunaevskii, S M'
'Kurbakov, A I'
'Trunov, V A'
'Chernyshov, D Yu'
'Popov, V V'
'Chernyshev, V V'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Atomic structure and transport and magnetic properties of the Sm1-x Srx
Mn O3 system
;
_journal_coden_ASTM FTVTAC
_journal_issue 7
_journal_name_full
;
Fizika Tverdogo Tela (Leningrad) (= Solid State Physics)
;
_journal_page_first 1271
_journal_page_last 1276
_journal_volume 40
_journal_year 1998
_chemical_formula_structural 'Sm0.75 Sr0.25 Mn O3'
_chemical_formula_sum 'Mn O3 Sm0.75 Sr0.25'
_chemical_name_systematic
;
Samarium strontium manganese oxide (0.75/0.25/1/3)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ac'
_symmetry_space_group_name_H-M 'P 1 1 21/a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.5
_cell_formula_units_Z 4
_cell_length_a 5.494
_cell_length_b 7.675
_cell_length_c 5.436
_cell_volume 229.2
_cod_original_formula_sum 'Mn O3 Sm.75 Sr.25'
_cod_database_code 1006172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 2 c 0.5 0. 0. 1. 0 d
Mn2 Mn3+ 2 d 0. 0.5 0.5 1. 0 d
Sm1 Sm3+ 4 e 0.044 0.238 -0.018 0.75 0 d
Sr1 Sr2+ 4 e 0.044 0.238 -0.018 0.25 0 d
O1 O2- 4 e 0.492 0.248 0.043 1. 0 d
O2 O2- 4 e 0.313 0.034 0.694 1. 0 d
O3 O2- 4 e 0.725 0.548 0.306 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.250
Sm3+ 3.000
Sr2+ 2.000
O2- -2.000
|
1006173.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006173.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_1006173
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.97 Ca0.03) Cu O4'
_chemical_formula_sum 'Ca0.03 Cu La1.97 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.97/0.03/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3513(1)
_cell_length_b 5.3907(1)
_cell_length_c 13.1603(3)
_cell_volume 379.6
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Ca.03 Cu La1.97 O4'
_cod_database_code 1006173
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0049(4) 0.36131(9) 0.985 0 d
Ca1 Ca2+ 8 f 0. 0.0049(4) 0.36131(9) 0.015 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0071(2) 0.995(5) 0 d
O2 O2- 8 f 0. -0.0319(5) 0.1833(1) 1.005(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.030
O2- -2.000
|
1006174.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006174.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_1006174
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.95 Ca0.05) Cu O4'
_chemical_formula_sum 'Ca0.05 Cu La1.95 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.95/0.05/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3490(1)
_cell_length_b 5.3822(1)
_cell_length_c 13.1638(2)
_cell_volume 379.0
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ca.05 Cu La1.95 O4'
_cod_database_code 1006174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0053(3) 0.36108(8) 0.975 0 d
Ca1 Ca2+ 8 f 0. 0.0053(3) 0.36108(8) 0.025 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0062(2) 1.005(5) 0 d
O2 O2- 8 f 0. -0.0294(4) 0.1832(1) 1.010(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.110
O2- -2.000
|
1006175.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006175.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_1006175
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.92 Ca0.08) Cu O4'
_chemical_formula_sum 'Ca0.08 Cu La1.92 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.92/0.08/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3456(1)
_cell_length_b 5.3673(1)
_cell_length_c 13.1698(3)
_cell_volume 377.9
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'Ca.08 Cu La1.92 O4'
_cod_database_code 1006175
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0041(4) 0.36084(9) 0.96 0 d
Ca1 Ca2+ 8 f 0. 0.0041(4) 0.36084(9) 0.04 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0057(3) 0.995(5) 0 d
O2 O2- 8 f 0. -0.0240(5) 0.1831(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.060
O2- -2.000
|
1006176.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006176.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_1006176
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.9 Ca0.1) Cu O4'
_chemical_formula_sum 'Ca0.1 Cu La1.9 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.9/0.1/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3440(1)
_cell_length_b 5.3580(1)
_cell_length_c 13.1752(2)
_cell_volume 377.2
_refine_ls_R_factor_all 0.025
_cod_original_formula_sum 'Ca.1 Cu La1.9 O4'
_cod_database_code 1006176
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0028(4) 0.36067(7) 0.95 0 d
Ca1 Ca2+ 8 f 0. 0.0028(4) 0.36067(7) 0.05 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0051(2) 1. 0 d
O2 O2- 8 f 0. -0.0192(6) 0.1828(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.100
O2- -2.000
|
1006177.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006177.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_1006177
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.88 Ca0.12) Cu O4'
_chemical_formula_sum 'Ca0.12 Cu La1.88 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.88/0.12/1/4)
;
_space_group_IT_number 139
_space_group_name_Hall '-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)'
_space_group_name_H-M_alt 'I 4/m m m (a+b,-a+b,c)'
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_H-M 'I 4/m m m (a+b,-a+b,c)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3491(1)
_cell_length_b 5.3491(1)
_cell_length_c 13.1846(3)
_cell_volume 377.2
_refine_ls_R_factor_all 0.024
_cod_original_sg_symbol_H-M 'F 4/m m m'
_cod_original_formula_sum 'Ca.12 Cu La1.88 O4'
_cod_database_code 1006177
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
-y,x,z
-x,y,z
-x,-y,z
y,x,z
y,-x,z
x,-y,z
x,y,-z
-y,-x,-z
-y,x,-z
-x,y,-z
-x,-y,-z
y,x,-z
y,-x,-z
x,-y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-x,1/2+y,1/2+z
1/2-x,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-x,1/2-y,z
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
x,1/2-y,1/2+z
1/2+x,-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+x,1/2+y,-z
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-x,1/2+y,1/2-z
1/2-x,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-x,1/2-y,-z
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
x,1/2-y,1/2-z
1/2+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
La1 La3+ 8 e 0. 0. 0.36035(9) 0.94 0 d
Ca1 Ca2+ 8 e 0. 0. 0.36035(9) 0.06 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.25 0.25 0. 0.990(5) 0 d
O2 O2- 8 e 0. 0. 0.1824(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.080
O2- -2.000
|
1006178.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006178.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_1006178
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.97 Ca0.03) Cu O4'
_chemical_formula_sum 'Ca0.03 Cu La1.97 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.97/0.03/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3336(3)
_cell_length_b 5.4000(3)
_cell_length_c 13.1256(6)
_cell_volume 378.0
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Ca.03 Cu La1.97 O4'
_cod_database_code 1006178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0062(5) 0.3617(1) 0.985 0 d
Ca1 Ca2+ 8 f 0. 0.0062(5) 0.3617(1) 0.015 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0075(3) 1.01(1) 0 d
O2 O2- 8 f 0. -0.0368(5) 0.1827(2) 0.995(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.050
O2- -2.000
|
1006179.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006179.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_1006179
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.95 Ca0.05) Cu O4'
_chemical_formula_sum 'Ca0.05 Cu La1.95 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.95/0.05/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3291(4)
_cell_length_b 5.3946(4)
_cell_length_c 13.1282(9)
_cell_volume 377.4
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Ca.05 Cu La1.95 O4'
_cod_database_code 1006179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0064(6) 0.3614(2) 0.975 0 d
Ca1 Ca2+ 8 f 0. 0.0064(6) 0.3614(2) 0.025 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0070(3) 1.01(1) 0 d
O2 O2- 8 f 0. -0.0368(6) 0.1828(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.090
O2- -2.000
|
1006180.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006180.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_1006180
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.92 Ca0.08) Cu O4'
_chemical_formula_sum 'Ca0.08 Cu La1.92 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.92/0.08/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3271(3)
_cell_length_b 5.3793(3)
_cell_length_c 13.1327(6)
_cell_volume 376.3
_refine_ls_R_factor_all 0.032
_cod_original_formula_sum 'Ca.08 Cu La1.92 O4'
_cod_database_code 1006180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0049(6) 0.3613(2) 0.96 0 d
Ca1 Ca2+ 8 f 0. 0.0049(6) 0.3613(2) 0.04 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0069(3) 1.01(1) 0 d
O2 O2- 8 f 0. -0.0325(6) 0.1824(2) 0.995(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.100
O2- -2.000
|
1006181.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006181.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_1006181
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.9 Ca0.1) Cu O4'
_chemical_formula_sum 'Ca0.1 Cu La1.9 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.9/0.1/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3239(2)
_cell_length_b 5.3709(2)
_cell_length_c 13.1446(6)
_cell_volume 375.9
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'Ca.1 Cu La1.9 O4'
_cod_database_code 1006181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0062(6) 0.3612(1) 0.95 0 d
Ca1 Ca2+ 8 f 0. 0.0062(6) 0.3612(1) 0.05 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0070(3) 1.010(5) 0 d
O2 O2- 8 f 0. -0.0293(7) 0.1821(3) 0.995(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.120
O2- -2.000
|
1006182.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006182.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_1006182
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_structural '(La1.88 Ca0.12) Cu O4'
_chemical_formula_sum 'Ca0.12 Cu La1.88 O4'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.88/0.12/1/4)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3304(3)
_cell_length_b 5.3663(3)
_cell_length_c 13.1464(7)
_cell_volume 376.0
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'Ca.12 Cu La1.88 O4'
_cod_database_code 1006182
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0036(7) 0.3611(2) 0.94 0 d
Ca1 Ca2+ 8 f 0. 0.0036(7) 0.3611(2) 0.06 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0063(4) 1.010(15) 0 d
O2 O2- 8 f 0. -0.0276(7) 0.1821(3) 0.995(10) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.140
O2- -2.000
|
1006183.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006183.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_1006183
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.97 Ca0.03) Cu O4.092'
_chemical_formula_structural '(La1.97 Ca0.03) Cu O4.091'
_chemical_formula_sum 'Ca0.03 Cu La1.97 O4.091'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.97/0.03/1/4.09)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3510(2)
_cell_length_b 5.3801(2)
_cell_length_c 13.1940(5)
_cell_volume 379.8
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'Ca.03 Cu La1.97 O4.091'
_cod_database_code 1006183
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0020(8) 0.3602(1) 0.985 0 d
Ca1 Ca2+ 8 f 0. 0.0020(8) 0.3602(1) 0.015 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0050(3) 1. 0 d
O2 O2- 8 f 0. -0.0226(7) 0.1825(2) 0.863(4) 0 d
O3 O2- 16 g 0.029(5) 0.097(2) 0.181(2) 0.0685(18) 0 d
O4 O2- 8 e 0.25 0.25 0.227(8) 0.0455(35) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.212
O2- -2.000
|
1006184.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006184.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_1006184
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.95 Ca0.05) Cu O4.084'
_chemical_formula_structural '(La1.95 Ca0.05) Cu O4.09'
_chemical_formula_sum 'Ca0.05 Cu La1.95 O4.09'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.95/0.05/1/4.09)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3514(2)
_cell_length_b 5.3730(2)
_cell_length_c 13.1945(5)
_cell_volume 379.4
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Ca.05 Cu La1.95 O4.09'
_cod_database_code 1006184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0015(8) 0.3601(1) 0.975 0 d
Ca1 Ca2+ 8 f 0. 0.0015(8) 0.3601(1) 0.025 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0044(4) 1.01(1) 0 d
O2 O2- 8 f 0. -0.0218(9) 0.1825(2) 0.8945(35) 0 d
O3 O2- 16 g 0.018(9) 0.098(5) 0.182(3) 0.0527(18) 0 d
O4 O2- 8 e 0.25 0.25 0.244(8) 0.035(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.230
O2- -2.000
|
1006185.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006185.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_1006185
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.92 Ca0.08) Cu O4.079'
_chemical_formula_structural '(La1.92 Ca0.08) Cu O4.079'
_chemical_formula_sum 'Ca0.08 Cu La1.92 O4.079'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.92/0.08/1/4.08)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3508(3)
_cell_length_b 5.3640(3)
_cell_length_c 13.1925(5)
_cell_volume 378.6
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'Ca.08 Cu La1.92 O4.079'
_cod_database_code 1006185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0018(8) 0.3601(1) 0.96 0 d
Ca1 Ca2+ 8 f 0. 0.0018(8) 0.3601(1) 0.04 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0031(5) 1.005(5) 0 d
O2 O2- 8 f 0. -0.0216(9) 0.1824(2) 0.896(4) 0 d
O3 O2- 16 g 0.029(8) 0.094(6) 0.183(3) 0.052(2) 0 d
O4 O2- 8 e 0.25 0.25 0.231(9) 0.0345(40) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.238
O2- -2.000
|
1006186.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006186.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_1006186
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.9 Ca0.1) Cu O4.072'
_chemical_formula_structural '(La1.9 Ca0.1) Cu O4.058'
_chemical_formula_sum 'Ca0.1 Cu La1.9 O4.058'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.9/0.1/1/4.058)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3474(2)
_cell_length_b 5.3581(2)
_cell_length_c 13.1870(3)
_cell_volume 377.8
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'Ca.1 Cu La1.9 O4.058'
_cod_database_code 1006186
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0018(5) 0.3602(1) 0.95 0 d
Ca1 Ca2+ 8 f 0. 0.0018(5) 0.3602(1) 0.05 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0037(3) 1. 0 d
O2 O2- 8 f 0. -0.0217(6) 0.1824(2) 0.913(3) 0 d
O3 O2- 16 g 0.039(6) 0.086(6) 0.184(3) 0.0435(15) 0 d
O4 O2- 8 e 0.25 0.25 0.243(8) 0.029(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.216
O2- -2.000
|
1006187.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006187.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_1006187
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.88 Ca0.12) Cu O4.064'
_chemical_formula_structural '(La1.88 Ca0.12) Cu O4.058'
_chemical_formula_sum 'Ca0.12 Cu La1.88 O4.058'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.88/0.12/1/4.058)
;
_space_group_IT_number 139
_space_group_name_Hall '-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)'
_space_group_name_H-M_alt 'I 4/m m m (a+b,-a+b,c)'
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_H-M 'I 4/m m m (a+b,-a+b,c)'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.34975(9)
_cell_length_b 5.34975(9)
_cell_length_c 13.1874(2)
_cell_volume 377.4
_refine_ls_R_factor_all 0.034
_cod_original_sg_symbol_H-M 'F 4/m m m'
_cod_original_formula_sum 'Ca.12 Cu La1.88 O4.058'
_cod_database_code 1006187
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
-y,x,z
-x,y,z
-x,-y,z
y,x,z
y,-x,z
x,-y,z
x,y,-z
-y,-x,-z
-y,x,-z
-x,y,-z
-x,-y,-z
y,x,-z
y,-x,-z
x,-y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-x,1/2+y,1/2+z
1/2-x,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-x,1/2-y,z
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
x,1/2-y,1/2+z
1/2+x,-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+x,1/2+y,-z
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-x,1/2+y,1/2-z
1/2-x,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-x,1/2-y,-z
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
x,1/2-y,1/2-z
1/2+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
La1 La3+ 8 e 0. 0. 0.3604(1) 0.94 0 d
Ca1 Ca2+ 8 e 0. 0. 0.3604(1) 0.06 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 c 0.25 0.25 0. 1. 0 d
O2 O2- 8 e 0. 0. 0.1821(2) 0.885(4) 0 d
O3 O2- 32 n 0.064(3) 0.064(3) 0.184(3) 0.0287(9) 0 d
O4 O2- 16 g 0.25 0.25 0.238(7) 0.0145(20) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.236
O2- -2.000
|
1006188.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006188.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_1006188
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.97 Ca0.03) Cu O4.092'
_chemical_formula_structural '(La1.97 Ca0.03) Cu O4.12'
_chemical_formula_sum 'Ca0.03 Cu La1.97 O4.12'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.97/0.03/1/4.12)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3299(3)
_cell_length_b 5.3870(3)
_cell_length_c 13.1614(6)
_cell_volume 377.9
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Ca.03 Cu La1.97 O4.12'
_cod_database_code 1006188
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. -0.0007(9) 0.3609(2) 0.985 0 d
Ca1 Ca2+ 8 f 0. -0.0007(9) 0.3609(2) 0.015 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0050(6) 1.01(1) 0 d
O2 O2- 8 f 0. -0.028(2) 0.1824(5) 0.845(5) 0 d
O3 O2- 16 g 0.058(3) 0.071(6) 0.183(4) 0.0775(12) 0 d
O4 O2- 8 e 0.25 0.25 0.225(4) 0.050(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.270
O2- -2.000
|
1006189.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006189.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_1006189
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.95 Ca0.05) Cu O4.084'
_chemical_formula_structural '(La1.95 Ca0.05) Cu O4.1'
_chemical_formula_sum 'Ca0.05 Cu La1.95 O4.1'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.95/0.05/1/4.1)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3310(3)
_cell_length_b 5.3826(3)
_cell_length_c 13.1623(6)
_cell_volume 377.7
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Ca.05 Cu La1.95 O4.1'
_cod_database_code 1006189
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0007(9) 0.3608(1) 0.975 0 d
Ca1 Ca2+ 8 f 0. 0.0007(9) 0.3608(1) 0.025 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0049(5) 1.01(1) 0 d
O2 O2- 8 f 0. -0.025(1) 0.1821(5) 0.880(5) 0 d
O3 O2- 16 g 0.055(5) 0.088(5) 0.182(4) 0.060(3) 0 d
O4 O2- 8 e 0.25 0.25 0.234(6) 0.040(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.250
O2- -2.000
|
1006190.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006190.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_1006190
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.92 Ca0.08) Cu O4.079'
_chemical_formula_structural '(La1.92 Ca0.08) Cu O4.07'
_chemical_formula_sum 'Ca0.08 Cu La1.92 O4.07'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.92/0.08/1/4.07)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3360(3)
_cell_length_b 5.3671(3)
_cell_length_c 13.1638(7)
_cell_volume 377.0
_refine_ls_R_factor_all 0.044
_cod_original_formula_sum 'Ca.08 Cu La1.92 O4.07'
_cod_database_code 1006190
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0003(9) 0.3607(2) 0.96 0 d
Ca1 Ca2+ 8 f 0. 0.0003(9) 0.3607(2) 0.04 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0045(5) 1. 0 d
O2 O2- 8 f 0. -0.022(1) 0.1823(4) 0.900(5) 0 d
O3 O2- 16 g 0.032(9) 0.111(9) 0.183(5) 0.050(3) 0 d
O4 O2- 8 e 0.25 0.25 0.234(9) 0.035(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.220
O2- -2.000
|
1006191.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006191.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_1006191
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.9 Ca0.1) Cu O4.072'
_chemical_formula_structural '(La1.9 Ca0.1) Cu O4.05'
_chemical_formula_sum 'Ca0.1 Cu La1.9 O4.05'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.9/0.1/1/4.05)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3311(3)
_cell_length_b 5.3653(3)
_cell_length_c 13.1570(5)
_cell_volume 376.3
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'Ca.1 Cu La1.9 O4.05'
_cod_database_code 1006191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0039(8) 0.3608(1) 0.95 0 d
Ca1 Ca2+ 8 f 0. 0.0039(8) 0.3608(1) 0.05 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0056(4) 1. 0 d
O2 O2- 8 f 0. -0.0265(8) 0.1823(4) 0.920(5) 0 d
O3 O2- 16 g 0.042(9) 0.087(9) 0.185(6) 0.040(3) 0 d
O4 O2- 8 e 0.25 0.25 0.219(8) 0.025(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.200
O2- -2.000
|
1006192.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006192.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_1006192
loop_
_publ_author_name
'Rial, C'
'Moran, E'
'Alario-Franco, M A'
'Amador, U'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Andersen, N H'
_publ_section_title
;
Effects of extra oxygen on the structure and superconductivity of La2-x
Cax Cu O4+y prepared by chemical oxidation
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 277
_journal_page_last 293
_journal_paper_doi 10.1016/S0921-4534(98)00005-7
_journal_volume 297
_journal_year 1998
_chemical_formula_analytical '(La1.88 Ca0.12) Cu O4.064'
_chemical_formula_structural '(La1.88 Ca0.12) Cu O4.05'
_chemical_formula_sum 'Ca0.12 Cu La1.88 O4.05'
_chemical_name_systematic
;
Lanthanum calcium copper oxide (1.88/0.12/1/4.05)
;
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-B 2ab 2'
_symmetry_space_group_name_H-M 'B m a b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3313(3)
_cell_length_b 5.3666(3)
_cell_length_c 13.1531(6)
_cell_volume 376.3
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'Ca.12 Cu La1.88 O4.05'
_cod_database_code 1006192
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
-x,y,z
-x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
1/2-x,-y,1/2-z
1/2-x,y,1/2+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
La1 La3+ 8 f 0. 0.0024(8) 0.3608(1) 0.94 0 d
Ca1 Ca2+ 8 f 0. 0.0024(8) 0.3608(1) 0.06 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 0.0052(4) 1. 0 d
O2 O2- 8 f 0. -0.0271(8) 0.1823(4) 0.920(5) 0 d
O3 O2- 16 g 0.039(9) 0.085(9) 0.184(6) 0.040(3) 0 d
O4 O2- 8 e 0.25 0.25 0.243(7) 0.025(5) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.220
O2- -2.000
|
1007000.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007000.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_1007000
loop_
_publ_author_name
'Tordjman, I'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de strontium heptahydrate
Sr~3~ (P~3~ O~9~)~2~ (H~2~ O)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 205
_journal_page_last 208
_journal_paper_doi 10.1107/S0567740876002604
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'SR3 (P3 O9)2 (H2 O)7'
_chemical_formula_sum 'H14 O25 P6 Sr3'
_chemical_name_systematic 'STRONTIUM CYCLO-TRIPHOSPHATE HEPTAHYDRATE'
_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.(0)
_cell_angle_beta 90.(0)
_cell_angle_gamma 90.(0)
_cell_formula_units_Z 4
_cell_length_a 16.05(1)
_cell_length_b 12.33(1)
_cell_length_c 10.87(1)
_cell_volume 2151.1
_refine_ls_R_factor_all 0.066
_cod_database_code 1007000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 c 0.10283(13) 0.25 0.11589(19) 1. 0 d
Sr2 Sr2+ 4 c 0.33160(13) 0.25 -0.00255(19) 1. 0 d
Sr3 Sr2+ 4 c 0.50341(13) 0.75 0.25188(21) 1. 0 d
P1 P5+ 8 d 0.28839(24) 0.50401(33) 0.47626(32) 1. 0 d
P2 P5+ 8 d 0.12791(25) 0.49174(34) 0.34669(34) 1. 0 d
P3 P5+ 8 d 0.13707(25) 0.47083(34) 0.61139(35) 1. 0 d
O1 O2- 8 d 0.22833(57) 0.48032(90) 0.36029(85) 1. 0 d
O2 O2- 8 d 0.09812(6) 0.44314(90) 0.47745(86) 1. 0 d
O3 O2- 8 d 0.23319(58) 0.44623(89) 0.58495(85) 1. 0 d
O4 O2- 8 d 0.36425(61) 0.44167(99) 0.45835(98) 1. 0 d
O5 O2- 8 d 0.29244(60) 0.62123(84) 0.49907(87) 1. 0 d
O6 O2- 8 d 0.09913(63) 0.41854(98) 0.24921(93) 1. 0 d
O7 O2- 8 d 0.10522(67) 0.60765(90) 0.34322(91) 1. 0 d
O8 O2- 8 d 0.10769(67) 0.38986(95) 0.70005(95) 1. 0 d
O9 O2- 8 d 0.12508(62) 0.5868(101) 0.63498(91) 1. 0 d
O10 O2- 8 d 0.47892(60) 0.62443(90) 0.44941(84) 1. 2 d
O11 O2- 4 c 0.45286(99) 0.25 0.29950(162) 1. 2 d
O12 O2- 4 c -0.00142(94) 0.25 0.50055(144) 1. 2 d
O13 O2- 4 c 0.25168(105) 0.25 0.23005(133) 1. 2 d
O14 O2- 4 c 0.25168(108) 0.75 0.27945(113) 1. 2 d
O15 O2- 4 c 0.13004(92) 0.75 0.10597(146) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007001.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007001.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_1007001
loop_
_publ_author_name
'Arnaud, Y'
'Averbuch-Pouchot, M T'
'Durif, A'
'Guidot, J'
_publ_section_title
;
Structure cristalline de l'ox de mixte de molybdene-tellure: Mo Te~2~
O~7~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1417
_journal_page_last 1420
_journal_paper_doi 10.1107/S0567740876005475
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'Mo Te2 O7'
_chemical_formula_sum 'Mo O7 Te2'
_chemical_name_systematic 'Molybdenum ditellurium oxide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.68
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.286
_cell_length_b 8.618
_cell_length_c 15.945
_cell_volume 586.1
_refine_ls_R_factor_all 0.037
_cod_database_code 1007001
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
Mo1 Mo6+ 4 e 0.12276(13) 0.86526(6) 0.06805(3) 1. 0 d
Te1 Te4+ 4 e 0.15406(9) 0.04167(4) 0.2727(3) 1. 0 d
Te2 Te4+ 4 e 0.30688(9) 0.30443(4) 0.10936(3) 1. 0 d
O1 O2- 4 e 0.9677(15) 0.1678(6) 0.4352(3) 1. 0 d
O2 O2- 4 e 0.9422(12) 0.3970(6) 0.3148(3) 1. 0 d
O3 O2- 4 e 0.4276(11) 0.1594(6) 0.1928(3) 1. 0 d
O4 O2- 4 e 0.4302(11) 0.4814(6) 0.1891(3) 1. 0 d
O5 O2- 4 e 0.9096(11) 0.3588(6) 0.1438(3) 1. 0 d
O6 O2- 4 e 0.4812(13) 0.3729(7) 0.4323(3) 1. 0 d
O7 O2- 4 e 0.0278(12) 0.1072(6) 0.0502(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
Te4+ 4.000
O2- -2.000
|
1007002.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007002.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_1007002
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Tordjman, I'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de potassium K~3~ P~3~ O~9~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1427
_journal_page_last 1430
_journal_paper_doi 10.1107/S0567740876005505
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'K3 P3 O9'
_chemical_formula_sum 'K3 O9 P3'
_chemical_name_systematic 'POTASSIUM CYCLO-TRIPHOSPHATE'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 102.18(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.074(8)
_cell_length_b 11.965(9)
_cell_length_c 7.350(6)
_cell_volume 952.0
_refine_ls_R_factor_all 0.04
_cod_database_code 1007002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 e 0.4002(2) 0.7569(2) 0.0972(4) 1. 0 d
K2 K1+ 4 e 0.3783(2) 0.4183(2) 0.1469(4) 1. 0 d
K3 K1+ 4 e 0.0806(3) 0.6418(2) 0.1586(4) 1. 0 d
P1 P5+ 4 e 0.1641(3) 0.5547(3) 0.7715(4) 1. 0 d
P2 P5+ 4 e 0.3463(3) 0.4293(2) 0.6270(4) 1. 0 d
P3 P5+ 4 e 0.3246(3) 0.6719(3) 0.5757(4) 1. 0 d
O1 O2- 4 e 0.2109(6) 0.4449(6) 0.6762(10) 1. 0 d
O2 O2- 4 e 0.1924(6) 0.6523(6) 0.6337(9) 1. 0 d
O3 O2- 4 e 0.3573(6) 0.5460(6) 0.5206(10) 1. 0 d
O4 O2- 4 e 0.2415(6) 0.5717(6) 0.9582(10) 1. 0 d
O5 O2- 4 e 0.0280(6) 0.5482(6) 0.7499(10) 1. 0 d
O6 O2- 4 e 0.3357(6) 0.3400(6) 0.4869(10) 1. 0 d
O7 O2- 4 e 0.4425(6) 0.4225(6) 0.8006(10) 1. 0 d
O8 O2- 4 e 0.2978(7) 0.7388(6) 0.404(1) 1. 0 d
O9 O2- 4 e 0.4188(6) 0.7103(6) 0.7388(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1007003.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007003.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_1007003
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Etude a basse temperature du trimetaphosphate de cadmium tetradeca-
hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1533
_journal_page_last 1535
_journal_paper_doi 10.1107/S0567740876005712
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'CD3 (P3 O9)2 (H2 O)14'
_chemical_formula_sum 'Cd3 H28 O32 P6'
_chemical_name_systematic 'CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE'
_space_group_IT_number 147
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 12.285(3)
_cell_length_b 12.285(3)
_cell_length_c 5.494(1)
_cell_volume 718.1
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'H28 Cd3 O32 P6'
_cod_database_code 1007003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-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
Cd1 Cd2+ 3 e 0.5 0.5 0. 1. 0 d
P1 P5+ 6 g 0.54217(7) 0.35524(7) 0.49038(14) 1. 0 d
O1 O2- 6 g 0.5413(2) 0.2267(2) 0.5338(6) 1. 2 d
O2 O2- 6 g 0.6456(2) 0.1580(3) 0.2220(5) 1. 2 d
O3 O2- 6 g 0.0918(3) 0.4633(3) 0.3318(5) 1. 0 d
O4 O2- 6 g 0.8973(2) 0.2815(2) -0.0073(6) 1. 2 d
O5 O2- 6 g 0.2454(4) 0.0408(4) 0.5248(10) 1. 2 d
H1 H1+ 6 g -1. -1. -1. 4.666 0 dum
O6 O2- 6 g -1. -1. -1. 0.333 2 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007004.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007004.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_1007004
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Etude a basse temperature du trimetaphosphate de cadmium tetradeca-
hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1533
_journal_page_last 1535
_journal_paper_doi 10.1107/S0567740876005712
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'CD3 (P3 O9)2 (H2 O)14'
_chemical_formula_sum 'Cd3 H28 O32 P6'
_chemical_name_systematic 'CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE'
_space_group_IT_number 147
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 12.197(2)
_cell_length_b 12.197(2)
_cell_length_c 5.470(1)
_cell_volume 704.7
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'H28 Cd3 O32 P6'
_cod_database_code 1007004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,-z
y,y-x,-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
Cd1 Cd2+ 3 e 0.5 0.5 0. 1. 0 d
P1 P5+ 6 g 0.54076(6) 0.35413(6) 0.48836(15) 1. 0 d
O1 O2- 6 g 0.5405(2) 0.2251(2) 0.5383(5) 1. 2 d
O2 O2- 6 g 0.6469(2) 0.1596(2) 0.2180(5) 1. 2 d
O3 O2- 6 g 0.0896(2) 0.4601(2) 0.3326(5) 1. 0 d
O4 O2- 6 g 0.8985(2) 0.2803(2) -0.0072(5) 1. 2 d
O5 O2- 6 g 0.2445(3) 0.0386(3) 0.5309(8) 1. 2 d
H1 H1+ 6 g -1. -1. -1. 4.666 0 dum
O6 O2- 6 g -1. -1. -1. 0.333 2 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007005.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007005.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_1007005
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du polyphosphate de lithium-ammonium, Li~2~ N
H~4~ (P O~3~)~3~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2440
_journal_page_last 2443
_journal_paper_doi 10.1107/S0567740876007930
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'LI2 N H4 (P O3)3'
_chemical_formula_sum 'H4 Li2 N O9 P3'
_chemical_name_systematic 'Dilithium ammonium catena-phosphate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.199(5)
_cell_length_b 13.047(5)
_cell_length_c 10.537(5)
_cell_volume 1677.1
_refine_ls_R_factor_all 0.043
_cod_database_code 1007005
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
-x,-y,-z
1/2-x,1/2+y,z
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
P1 P5+ 8 c 0.91165(5) 0.19455(5) 0.18759(6) 1. 0 d
P2 P5+ 8 c 0.04817(5) 0.01481(5) 0.24518(7) 1. 0 d
P3 P5+ 8 c 0.09275(5) 0.34094(5) 0.20287(6) 1. 0 d
O1 O2- 8 c 0.3266(2) 0.1845(2) 0.4120(2) 1. 0 d
O2 O2- 8 c 0.3780(2) 0.1981(2) 0.1778(2) 1. 0 d
O3 O2- 8 c 0.5009(2) 0.1072(1) 0.3362(2) 1. 0 d
O4 O2- 8 c 0.4798(2) 0.2948(1) 0.3487(2) 1. 0 d
O5 O2- 8 c 0.3899(2) 0.4493(1) 0.1563(2) 1. 0 d
O6 O2- 8 c 0.1054(2) 0.0546(2) 0.3586(2) 1. 0 d
O7 O2- 8 c 0.0621(1) 0.4597(1) 0.2096(2) 1. 0 d
O8 O2- 8 c 0.1190(2) 0.3027(2) 0.3311(2) 1. 0 d
O9 O2- 8 c 0.1749(2) 0.3292(1) 0.1007(2) 1. 0 d
N1 N3- 8 c 0.2576(2) 0.4279(2) 0.5055(2) 1. 4 d
Li1 Li1+ 8 c 0.1649(4) 0.1800(4) 0.4157(5) 1. 0 d
Li2 Li1+ 8 c 0.3346(4) 0.3241(4) 0.0945(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
Li1+ 1.000
H1+ 1.000
|
1007006.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007006.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_1007006
loop_
_publ_author_name
'Masse, R'
'Guitel, J C'
'Durif, A'
_publ_section_title 'Trimetaphosphate de baryum hexahydrate'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1892
_journal_page_last 1894
_journal_paper_doi 10.1107/S0567740876006614
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'BA3 (P3 O9)2 (H2 O)6'
_chemical_formula_sum 'Ba3 H12 O24 P6'
_chemical_name_systematic 'BARIUM CYCLO-TRIPHOSPHATE HEXAHYDRATE'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 108.58(8)
_cell_angle_beta 100.35(8)
_cell_angle_gamma 95.54(8)
_cell_formula_units_Z 2
_cell_length_a 7.547(4)
_cell_length_b 11.975(6)
_cell_length_c 13.068(8)
_cell_volume 1086.2
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'H12 Ba3 O24 P6'
_cod_database_code 1007006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i -0.00342(6) 0.17132(3) 0.25678(4) 1. 0 d
Ba2 Ba2+ 2 i 0.42428(6) 0.97865(4) 0.30722(4) 1. 0 d
Ba3 Ba2+ 2 i 0.75844(4) 0.38922(4) 0.01922(3) 1. 0 d
P1 P5+ 2 i 0.1803(2) 0.2951(1) 0.0359(1) 1. 0 d
P2 P5+ 2 i 0.3771(2) 0.1142(1) -0.0739(1) 1. 0 d
P3 P5+ 2 i 0.4825(2) 0.2287(2) 0.1621(1) 1. 0 d
P4 P5+ 2 i 0.7935(2) 0.1811(2) 0.5170(1) 1. 0 d
P5 P5+ 2 i 0.0778(2) 0.1235(2) 0.6603(1) 1. 0 d
P6 P5+ 2 i 0.9209(2) 0.3352(2) 0.7452(1) 1. 0 d
O1 O2- 2 i 0.4150(7) 0.1124(4) 0.0504(4) 1. 0 d
O2 O2- 2 i 0.3721(7) 0.3247(4) 0.1230(3) 1. 0 d
O3 O2- 2 i 0.2215(6) 0.1964(5) -0.0695(3) 1. 0 d
O4 O2- 2 i 0.0854(7) 0.2597(4) 0.7373(4) 1. 0 d
O5 O2- 2 i 0.8357(7) 0.3087(4) 0.6158(4) 1. 0 d
O6 O2- 2 i -0.0197(7) 0.1302(4) 0.5426(4) 1. 0 d
O7 O2- 2 i 0.1464(7) 0.4016(5) 0.0066(4) 1. 0 d
O8 O2- 2 i 0.0312(7) 0.2385(5) 0.0731(4) 1. 0 d
O9 O2- 2 i 0.2987(7) -0.0078(5) -0.1510(4) 1. 0 d
O10 O2- 2 i 0.5409(7) 0.1764(5) -0.0933(4) 1. 0 d
O11 O2- 2 i 0.6790(7) 0.2746(5) 0.1777(4) 1. 0 d
O12 O2- 2 i 0.4057(7) 0.1979(5) 0.2476(4) 1. 0 d
O13 O2- 2 i 0.6379(7) 0.1061(5) 0.5294(4) 1. 0 d
O14 O2- 2 i 0.7817(6) 0.2012(4) 0.4103(4) 1. 0 d
O15 O2- 2 i 0.9554(7) 0.0404(5) 0.6904(5) 1. 0 d
O16 O2- 2 i 0.2681(6) 0.1071(5) 0.6549(4) 1. 0 d
O17 O2- 2 i -0.0003(7) 0.4634(5) 0.7919(4) 1. 0 d
O18 O2- 2 i 0.7858(6) 0.2845(5) 0.7951(4) 1. 0 d
O19 O2- 2 i 0.1405(6) 0.9823(5) 0.1149(4) 1. 2 d
O20 O2- 2 i 0.2798(7) 0.1885(6) 0.4424(4) 1. 2 d
O21 O2- 2 i 0.4415(7) 0.4256(5) 0.8679(4) 1. 2 d
O22 O2- 2 i 0.0935(13) 0.4161(6) 0.3512(6) 1. 2 d
O23 O2- 2 i 0.2760(18) 0.5593(8) 0.5649(7) 1. 2 d
O24 O2- 2 i 0.4751(14) 0.4114(11) 0.6425(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007007.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007007.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_1007007
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title 'Trimetaphosphate de cadmium decahydrate'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1894
_journal_page_last 1896
_journal_paper_doi 10.1107/S0567740876006626
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'CD3 (P3 O9)2 (H2 O)10'
_chemical_formula_sum 'Cd3 H20 O28 P6'
_chemical_name_systematic 'CADMIUM CYCLO-TRIPHOSPHATE DECAHYDRATE'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 107.72(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.424(8)
_cell_length_b 17.87(1)
_cell_length_c 7.762(7)
_cell_volume 1245.2
_refine_ls_R_factor_all 0.028
_cod_original_formula_sum 'H20 Cd3 O28 P6'
_cod_database_code 1007007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 e 0.31953(4) 0.71958(2) 0.08657(5) 1. 0 d
Cd2 Cd2+ 2 c 0.5 0. 0. 1. 0 d
P1 P5+ 4 e 0.2986(1) 0.3117(1) 0.8186(2) 1. 0 d
P2 P5+ 4 e 0.0749(1) 0.3123(1) 0.0070(2) 1. 0 d
P3 P5+ 4 e 0.2025(1) 0.4521(1) 0.9480(2) 1. 0 d
O1 O2- 4 e 0.1714(4) 0.2768(3) 0.8891(5) 1. 0 d
O2 O2- 4 e 0.0662(4) 0.3984(2) 0.9507(5) 1. 0 d
O3 O2- 4 e 0.3161(4) 0.3947(2) 0.9000(5) 1. 0 d
O4 O2- 4 e 0.4384(4) 0.2698(2) 0.9055(6) 1. 0 d
O5 O2- 4 e 0.2412(5) 0.3165(2) 0.6183(5) 1. 0 d
O6 O2- 4 e 0.1609(6) 0.3070(3) 0.2016(6) 1. 0 d
O7 O2- 4 e -0.0761(5) 0.2796(2) -0.0646(7) 1. 0 d
O8 O2- 4 e 0.1445(5) 0.5073(2) 0.7995(6) 1. 0 d
O9 O2- 4 e 0.2785(5) 0.4806(2) 0.1328(5) 1. 0 d
O10 O2- 4 e 0.4114(5) 0.1182(2) 0.0414(6) 1. 2 d
O11 O2- 4 e 0.1590(6) 0.1205(2) 0.2123(6) 1. 2 d
O12 O2- 4 e 0.2004(5) 0.1400(2) 0.6446(6) 1. 2 d
O13 O2- 4 e 0.4929(5) 0.3735(3) 0.3455(6) 1. 2 d
O14 O2- 4 e 0.2007(5) 0.4521(3) 0.4433(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007008.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007008.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_1007008
loop_
_publ_author_name
'Durif, A.'
'Averbuch-Pouchot, M. T.'
'Guitel, J. C.'
_publ_section_title
;
Structure cristalline de (NH~4~)~2~SiP~4~O~13~: un nouvel exemple
de silicium hexacoordin\'e
;
_journal_coden_ASTM ACBCAR
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 2957
_journal_page_last 2960
_journal_paper_doi 10.1107/S0567740876009370
_journal_volume 32
_journal_year 1976
_chemical_formula_structural '(N H4)2 SI P4 O13'
_chemical_formula_sum 'H8 N2 O13 P4 Si'
_chemical_name_systematic 'Diammonium silicon tetraphosphate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.86(1)
_cell_angle_beta 96.74(1)
_cell_angle_gamma 83.89(1)
_cell_formula_units_Z 2
_cell_length_a 15.14(1)
_cell_length_b 7.684(5)
_cell_length_c 4.861(5)
_cell_volume 554.0
_refine_ls_R_factor_all 0.035
_cod_database_code 1007008
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
Si1 Si4+ 2 i 0.75896(6) 0.0618(1) 0.0439(2) 1. 0 d
P1 P5+ 2 i 0.85025(5) 0.2134(1) 0.6039(1) 1. 0 d
P2 P5+ 2 i 0.69218(6) 0.4094(1) 0.8195(2) 1. 0 d
P3 P5+ 2 i 0.78874(5) 0.6806(1) 0.1797(2) 1. 0 d
P4 P5+ 2 i 0.66334(5) 0.9138(1) 0.4800(1) 1. 0 d
O1 O2- 2 i 0.9367(2) 0.2872(3) 0.6948(5) 1. 0 d
O2 O2- 2 i 0.8281(1) 0.0764(3) 0.7814(4) 1. 0 d
O3 O2- 2 i 0.8445(1) 0.1365(3) 0.2960(4) 1. 0 d
O4 O2- 2 i 0.7704(2) 0.3706(3) 0.6272(5) 1. 0 d
O5 O2- 2 i 0.6032(2) 0.4221(3) 0.6638(5) 1. 0 d
O6 O2- 2 i 0.7093(1) 0.2806(3) 0.0342(4) 1. 0 d
O7 O2- 2 i 0.7076(1) 0.6003(3) 0.9791(4) 1. 0 d
O8 O2- 2 i 0.8654(2) 0.5528(3) 0.2301(5) 1. 0 d
O9 O2- 2 i 0.8076(1) 0.8417(3) 0.0537(4) 1. 0 d
O10 O2- 2 i 0.7414(1) 0.7522(3) 0.4523(4) 1. 0 d
O11 O2- 2 i 0.5748(2) 0.8509(3) 0.3834(5) 1. 0 d
O12 O2- 2 i 0.6894(1) 0.0485(3) 0.3060(4) 1. 0 d
O13 O2- 2 i 0.6721(1) 0.9846(3) 0.7892(4) 1. 0 d
N1 N3- 2 i 0.4940(2) 0.7438(4) 0.8266(6) 1. 4 d
N2 N3- 2 i 0.0322(2) 0.3140(5) 0.2310(6) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007009.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-11 16:25:09 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007009.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_1007009
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Coing-Boyat, J'
'Guitel, J C'
_publ_section_title 'Phosphoberyllate d'ammonium'
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 203
_journal_page_last 205
_journal_paper_doi 10.1107/S0567740877003070
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'N H4 P3 BE2 O10'
_chemical_formula_sum 'Be2 H4 N O10 P3'
_chemical_name_systematic 'Ammonium diberyllium triphosphate'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 117.41(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.202(8)
_cell_length_b 8.645(3)
_cell_length_c 8.949(3)
_cell_volume 838.0
_refine_ls_R_factor_all 0.02
_cod_original_formula_sum 'H4 Be2 N O10 P3'
_cod_database_code 1007009
_cod_depositor_comments
;
Removing dummy H atoms since the hydrogen atoms they represent are already
marked using the _atom_site_attached_hydrogens data item.
Antanas Vaitkus,
2017-09-11
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 8 f 0.18242(2) 0.18581(2) 0.24572(3) 1. 0 d
P2 P5+ 4 e 0. 0.38353(3) 0.25 1. 0 d
O1 O2- 8 f 0.19488(7) 0.11733(7) 0.10003(8) 1. 0 d
O2 O2- 8 f 0.27552(6) 0.31104(7) 0.33844(9) 1. 0 d
O3 O2- 8 f 0.17066(6) 0.06620(3) 0.36050(8) 1. 0 d
O4 O2- 8 f 0.04893(6) 0.27255(8) 0.15290(8) 1. 0 d
O5 O2- 8 f 0.10564(6) 0.47539(8) 0.37725(9) 1. 0 d
N1 N3- 4 e 0. 0.8026(2) 0.25 1. 4 d
Be1 Be2+ 8 f 0.2561(1) 0.4580(1) 0.4390(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
Be2+ 2.000
|
1007010.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-14 06:39:14 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007010.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_1007010
loop_
_publ_author_name
'Masse, R.'
'Guitel, J. C.'
'Durif, A.'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de praseodyme-ammonium,
PrNH~4~P~4~O~12~. Donnees cristallographiques de PrNH~4~P~4~O~12~
;
_journal_coden_ASTM ACBCAR
_journal_issue 2
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 630
_journal_page_last 632
_journal_paper_doi 10.1107/S056774087700435X
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'PR N H4 P4 O12'
_chemical_formula_sum 'H4 N O12 P4 Pr'
_chemical_name_systematic 'PRASEODYMIUM AMMONIUM CYCLO-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 110.34(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.916(5)
_cell_length_b 12.647(10)
_cell_length_c 10.672(9)
_cell_volume 1001.8
_refine_ls_R_factor_all 0.045
_cod_database_code 1007010
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
Pr1 Pr3+ 4 e 0. 0.12086(5) 0.25 1. 0 d
P1 P5+ 8 f 0.4617(3) 0.1690(2) 0.5024(2) 1. 0 d
P2 P5+ 8 f 0.2855(3) 0.9790(2) 0.5611(2) 1. 0 d
O1 O2- 8 f 0.4058(7) 0.8756(5) 0.5681(6) 1. 0 d
O2 O2- 8 f 0.4312(7) 0.0722(4) 0.5885(5) 1. 0 d
O3 O2- 8 f 0.2933(8) 0.1986(4) 0.3907(6) 1. 0 d
O4 O2- 8 f 0.5610(8) 0.2523(5) 0.5983(6) 1. 0 d
O5 O2- 8 f 0.2238(8) 0.9727(5) 0.6763(6) 1. 0 d
O6 O2- 8 f 0.1518(8) -0.0100(5) 0.4244(6) 1. 0 d
N1 N3- 4 e 0. 0.8189(8) 0.25 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007011.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007011.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_1007011
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures
cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ .
H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1431
_journal_page_last 1435
_journal_paper_doi 10.1107/S0567740877006232
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'BA H CR2 P O10 (H2 O)'
_chemical_formula_sum 'Ba Cr2 H3 O11 P'
_chemical_name_systematic
;
Barium hydrogen bis(chromato)phosphate hydrate
;
_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 106.28(3)
_cell_angle_beta 105.37(3)
_cell_angle_gamma 94.14(3)
_cell_formula_units_Z 2
_cell_length_a 9.333(5)
_cell_length_b 7.779(5)
_cell_length_c 7.526(5)
_cell_volume 499.4
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H3 Ba Cr2 O11 P'
_cod_database_code 1007011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.11799(7) 0.45756(8) 0.26568(9) 1. 0 d
Cr1 Cr6+ 2 i 0.7503(2) 0.7264(2) 0.2443(2) 1. 0 d
Cr2 Cr6+ 2 i 0.2536(2) 0.9304(2) 0.1187(2) 1. 0 d
P1 P5+ 2 i 0.7823(3) 0.1499(3) 0.3165(3) 1. 0 d
O1 O2- 2 i 0.5879(8) 0.7032(10) 0.0974(10) 1. 0 d
O2 O2- 2 i 0.8613(8) 0.6208(9) 0.1316(10) 1. 0 d
O3 O2- 2 i 0.7362(8) 0.6521(10) 0.4181(10) 1. 0 d
O4 O2- 2 i 0.8264(9) 0.9696(9) 0.3456(10) 1. 0 d
O5 O2- 2 i 0.6731(8) 0.217(1) 0.4409(10) 1. 1 d
O6 O2- 2 i 0.9135(7) 0.2970(9) 0.3904(10) 1. 0 d
O7 O2- 2 i 0.6894(8) 0.1135(9) 0.1023(9) 1. 0 d
O8 O2- 2 i 0.1462(8) 0.7499(9) 0.1032(10) 1. 0 d
O9 O2- 2 i 0.1629(9) 0.1009(10) 0.1312(10) 1. 0 d
O10 O2- 2 i 0.4036(9) 0.9781(10) 0.2983(10) 1. 0 d
O11 O2- 2 i 0.4155(8) 0.4657(10) 0.2877(10) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cr6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007012.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007012.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_1007012
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Existence d'un nouvel anion condense: Cr~2~ P O~10~ . Structures
cristallines de deux phosphochromates de baryum: Ba H Cr~2~ P O~10~ .
H~2~ O et Ba H Cr~2~ P O~10~ . 3 H~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1431
_journal_page_last 1435
_journal_paper_doi 10.1107/S0567740877006232
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'BA H CR2 P O10 (H2 O)3'
_chemical_formula_sum 'Ba Cr2 H7 O13 P'
_chemical_name_systematic
;
Barium hydrogen bis(chromato)phosphate trihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 108.80(3)
_cell_angle_beta 107.14(3)
_cell_angle_gamma 89.04(3)
_cell_formula_units_Z 2
_cell_length_a 10.189(5)
_cell_length_b 8.207(5)
_cell_length_c 7.749(5)
_cell_volume 584.0
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'H7 Ba Cr2 O13 P'
_cod_database_code 1007012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.16728(6) 0.23536(8) 0.16567(8) 1. 0 d
Cr1 Cr6+ 2 i 0.5919(2) 0.4023(2) 0.3027(2) 1. 0 d
Cr2 Cr6+ 2 i -0.0039(2) 0.7149(2) 0.3840(2) 1. 0 d
P1 P5+ 2 i 0.7998(2) 0.1427(3) 0.2021(3) 1. 0 d
O1 O2- 2 i 0.9070(6) 0.1236(8) 0.1034(8) 1. 0 d
O2 O2- 2 i 0.7021(7) 0.9718(8) 0.1073(9) 1. 0 d
O3 O2- 2 i 0.7122(6) 0.2933(9) 0.1745(9) 1. 0 d
O4 O2- 2 i 0.8513(6) 0.1704(8) 0.4180(8) 1. 0 d
O5 O2- 2 i 0.3243(7) 0.517(1) 0.475(1) 1. 0 d
O6 O2- 2 i 0.5312(9) 0.550(1) 0.213(1) 1. 1 d
O7 O2- 2 i 0.4707(7) 0.2639(9) 0.271(1) 1. 0 d
O8 O2- 2 i 0.8648(7) 0.751(1) 0.461(1) 1. 0 d
O9 O2- 2 i 0.9858(7) 0.7933(9) 0.217(1) 1. 0 d
O10 O2- 2 i 0.0133(7) 0.5109(9) 0.311(1) 1. 0 d
O11 O2- 2 i 0.2855(8) 0.9648(9) 0.305(1) 1. 2 d
O12 O2- 2 i 0.2378(9) 0.512(1) 0.064(1) 1. 2 d
O13 O2- 2 i 0.5586(7) 0.8985(9) 0.294(1) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cr6+ 6.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007013.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007013.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_1007013
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline d'un tripolyphosphate acide d'aluminium-ammonium:
Al (N H~4~) H P~3~ O~10~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1436
_journal_page_last 1438
_journal_paper_doi 10.1107/S0567740877006244
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'AL (N H4) H P3 O10'
_chemical_formula_sum 'Al H5 N O10 P3'
_chemical_name_systematic 'ALUMINIUM AMMONIUM HYDROGENTRIPHOSPHATE'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2ya'
_symmetry_space_group_name_H-M 'P 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 119.27(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.643(8)
_cell_length_b 4.918(4)
_cell_length_c 8.705(5)
_cell_volume 434.8
_refine_ls_R_factor_all 0.066
_cod_original_formula_sum 'H5 Al N O10 P3'
_cod_database_code 1007013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
-x,-y,-z
1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
P1 P5+ 4 g 0.0023(2) 0.4997(6) 0.2277(3) 1. 0 d
P2 P5+ 2 e 0.25 0.7619(6) 0. 1. 0 d
N1 N3- 2 f 0.25 0.011(3) 0.5 1. 4 d
O1 O2- 4 g -0.0129(6) 0.209(1) 0.8091(7) 1. 0 d
O2 O2- 4 g 0.4367(6) 0.454(1) 0.5746(7) 1. 0 d
O3 O2- 4 g 0.0571(6) 0.301(1) 0.1490(7) 1. 0 d
O4 O2- 4 g 0.3475(6) 0.563(1) 0.1491(8) 1. 0 d
O5 O2- 4 g 0.1779(6) -0.080(1) 0.0728(8) 1. 1 d
H1 H1+ 2 f -1. -1. -1. 5. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007014.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007014.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_1007014
loop_
_publ_author_name
'Seethanen, D'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de baryum-argent
tetrahydrate. Ba Ag P~3~ O~9~ (H~2~ O)~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2716
_journal_page_last 2719
_journal_paper_doi 10.1107/S0567740877009364
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'BA AG P3 O9 (H2 O)4'
_chemical_formula_sum 'Ag Ba H8 O13 P3'
_chemical_name_systematic
;
BARIUM SILVER CYCLO-TRIPHOSPHATE TETRAHYDRATE
;
_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 121.72(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 21.35(3)
_cell_length_b 7.163(3)
_cell_length_c 18.35(2)
_cell_volume 2387.1
_refine_ls_R_factor_all 0.035
_cod_original_formula_sum 'H8 Ag Ba O13 P3'
_cod_database_code 1007014
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 0.44034(2) 0.32198(6) 0.06074(2) 1. 0 d
Ag1 Ag1+ 8 f 0.27764(3) 0.42764(9) 0.07760(4) 1. 0 d
P1 P5+ 8 f 0.13641(9) 0.33347(25) 0.40286(10) 1. 0 d
P2 P5+ 8 f 0.40221(8) 0.09610(24) 0.23051(10) 1. 0 d
P3 P5+ 8 f 0.25112(8) 0.48298(24) 0.37716(10) 1. 0 d
O1 O2- 8 f 0.08448(23) 0.40733(65) 0.30636(28) 1. 0 d
O2 O2- 8 f 0.21532(24) 0.33641(72) 0.41028(31) 1. 0 d
O3 O2- 8 f 0.31905(23) 0.06412(70) 0.20774(28) 1. 0 d
O4 O2- 8 f 0.11968(28) 0.13528(73) 0.40662(35) 1. 0 d
O5 O2- 8 f 0.13696(31) 0.46828(84) 0.46386(33) 1. 0 d
O6 O2- 8 f 0.45094(26) 0.09215(76) 0.32484(31) 1. 0 d
O7 O2- 8 f 0.40318(27) 0.25914(74) 0.18150(31) 1. 0 d
O8 O2- 8 f 0.29538(26) 0.37996(72) 0.34926(33) 1. 0 d
O9 O2- 8 f 0.21217(26) 0.13314(67) 0.05735(31) 1. 0 d
O10 O2- 8 f 0.24521(35) 0.49992(90) 0.17995(38) 1. 2 d
O11 O2- 8 f 0.44185(26) 0.32817(84) 0.47263(32) 1. 2 d
O12 O2- 8 f 0.10019(35) 0.34198(99) 0.09741(43) 1. 2 d
O13 O2- 8 f 0.05529(41) 0.04155(106) 0.18196(46) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ag1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007015.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007015.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_1007015
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure cristalline du trimetaphosphate de cadmium caesium Cd Cs
P~3~ O~9~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3114
_journal_page_last 3116
_journal_paper_doi 10.1107/S056774087701036X
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CD CS P3 O9'
_chemical_formula_sum 'Cd Cs O9 P3'
_chemical_name_systematic 'Cadmium caesium cyclo-triphosphate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2n 2a'
_symmetry_space_group_name_H-M 'P m c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.508(1)
_cell_length_b 12.684(2)
_cell_length_c 9.530(2)
_cell_volume 907.6
_refine_ls_R_factor_all 0.032
_cod_database_code 1007015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-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
Cd1 Cd2+ 4 c 0.25 0.72113(4) 0.48572(6) 1. 0 d
Cs1 Cs1+ 4 c 0.25 0.08322(4) 0.11753(6) 1. 0 d
P1 P5+ 8 d 0.05193(18) 0.14885(12) 0.74665(12) 1. 0 d
P2 P5+ 4 c 0.25 0.95884(16) 0.70205(22) 1. 0 d
O1 O2- 4 c 0.25 0.31801(50) 0.29322(66) 1. 0 d
O2 O2- 8 d 0.08583(59) 0.03756(35) 0.67198(45) 1. 0 d
O3 O2- 8 d 0.95073(68) 0.13140(36) 0.87650(51) 1. 0 d
O4 O2- 8 d 0.98741(66) 0.22488(38) 0.64229(57) 1. 0 d
O5 O2- 4 c 0.25 0.87655(56) 0.59414(74) 1. 0 d
O6 O2- 4 c 0.25 0.93155(51) 0.85445(76) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
|
1007016.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007016.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_1007016
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Un arseniate acide de baryum Ba H~6~ As~4~ O~14~ . Un nouveau type
d'anion cyclique: As~4~ O~14~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3222
_journal_page_last 3224
_journal_paper_doi 10.1107/S0567740877010619
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'Ba H6 As4 O14'
_chemical_formula_sum 'As4 Ba H6 O14'
_chemical_name_systematic
;
Barium hexahydrogen cyclo-14-oxotetraarsenate
;
_space_group_IT_number 53
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 53
_symmetry_space_group_name_Hall '-P 2ab 2'
_symmetry_space_group_name_H-M 'P m a n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.496(3)
_cell_length_b 11.249(8)
_cell_length_c 5.858(3)
_cell_volume 559.9
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'H6 As4 Ba O14'
_cod_database_code 1007016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
-x,y,z
1/2+x,1/2+y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 b 0.5 0. 0. 1. 0 d
As1 As5+ 4 f 0.16606(6) 0. 0.5 1. 0 d
As2 As5+ 4 h 0. 0.19030(5) 0.7843(1) 1. 0 d
O1 O2- 8 i 0.1656(3) 0.1038(2) 0.7532(5) 1. 0 d
O2 O2- 4 h 0. 0.3175(4) 0.6419(8) 1. 0 d
O3 O2- 4 h 0. 0.2398(4) 0.0591(8) 1. 0 d
O4 O2- 4 h 0. 0.0849(3) 0.3822(7) 1. 0 d
O5 O2- 8 i 0.1968(4) 0.4135(3) 0.3457(5) 1. 0 d
H1 H1+ 4 h -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
As5+ 5.000
O2- -2.000
H1+ 1.000
|
1007017.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007017.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_1007017
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Tordjman, I'
_publ_section_title
;
Structure cristalline du polyphosphate de beryllium: Be (P O~3~)~2~
(II)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3462
_journal_page_last 3464
_journal_paper_doi 10.1107/S0567740877011200
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'BE (P O3)2'
_chemical_formula_sum 'Be O6 P2'
_chemical_name_systematic 'Beryllium catena-phosphate - II'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 106.79(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.959(5)
_cell_length_b 12.853(9)
_cell_length_c 4.839(5)
_cell_volume 414.4
_refine_ls_R_factor_all 0.034
_cod_database_code 1007017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Be1 Be2+ 4 e 0.7641(2) 0.0665(1) 0.1288(3) 1. 0 d
P1 P5+ 4 e 0.17111(30) 0.13135(20) 0.15001(50) 1. 0 d
P2 P5+ 4 e 0.58107(30) 0.15021(20) 0.54924(50) 1. 0 d
O1 O2- 4 e 0.6496(1) 0.26230(5) 0.4727(2) 1. 0 d
O2 O2- 4 e 0.3451(1) 0.15614(6) 0.4346(1) 1. 0 d
O3 O2- 4 e 0.4891(1) 0.38661(6) 0.7440(2) 1. 0 d
O4 O2- 4 e 0.7336(1) 0.44762(6) 0.4710(2) 1. 0 d
O5 O2- 4 e 0.6626(1) 0.07169(5) 0.3878(1) 1. 0 d
O6 O2- 4 e 0.6332(1) 0.13873(6) 0.8669(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Be2+ 2.000
P5+ 5.000
O2- -2.000
|
1007018.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/70/1007018.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_1007018
loop_
_publ_author_name
'Seethanen, D'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure cristalline du trimetaphosphate mixte de zinc-potassium
tetrahydrate: K~4~ Zn (P~3~ O~9~)~2~ (H~2~ O)~3~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 14
_journal_page_last 17
_journal_paper_doi 10.1107/S0567740878002204
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'K4 ZN (P3 O9)2 (H2 O)4'
_chemical_formula_sum 'H8 K4 O22 P6 Zn'
_chemical_name_systematic
;
Tetrapotassium zinc bis(cyclo-triphosphate) tetrahydrate
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 124.41(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.444(4)
_cell_length_b 10.978(2)
_cell_length_c 9.624(3)
_cell_volume 1084.7
_refine_ls_R_factor_all 0.042
_cod_database_code 1007018
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
Zn1 Zn2+ 2 d 0. 0.5 0.5 1. 0 d
K1 K1+ 4 i 0.17476(12) 0. 0.44082(20) 1. 0 d
K2 K1+ 4 g 0. 0.22364(14) 0. 1. 0 d
P1 P5+ 4 i 0.25694(9) 0. 0.09819(10) 1. 0 d
P2 P5+ 8 j 0.34891(6) 0.36524(6) 0.21371(7) 1. 0 d
O1 O2- 4 i 0.15297(36) 0. 0.12169(48) 1. 0 d
O2 O2- 4 i 0.39431(28) 0. 0.24586(31) 1. 0 d
O3 O2- 8 j 0.47712(23) 0.32147(23) 0.26227(30) 1. 0 d
O4 O2- 8 j 0.27418(24) 0.29506(23) 0.26052(30) 1. 0 d
O5 O2- 8 j 0.24469(22) 0.11214(17) -0.01576(22) 1. 0 d
O6 O2- 4 i 0.36668(40) 0.5 0.28719(34) 1. 0 d
O7 O2- 8 j 0.11654(19) 0.36432(17) 0.49168(23) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|