file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1006012.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006012
loop_
_publ_author_name
'Fuertes, A'
'Miravitilles, C'
'Gonzales-Calbet, J'
'Vallet-Regi, M'
'Obradors, X'
'Rodriguez-Carvajal, J'
_publ_section_title
;
The tubular crystal structure of the new phase Bi~4~ Sr~8~ Cu~5~
O~19+x~ related to the supercoducting perovskites
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 525
_journal_page_last 530
_journal_paper_doi 10.1016/0921-4534(89)90281-5
_journal_volume 157
_journal_year 1989
_chemical_formula_structural 'Bi4 Sr8 Cu5 O20.5'
_chemical_formula_sum 'Bi4 Cu5 O20.5 Sr8'
_chemical_name_systematic 'Bismuth strontium copper oxide (4/8/5/20.5)'
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.373(2)
_cell_length_b 33.907(6)
_cell_length_c 23.966(4)
_cell_volume 4366.2
_refine_ls_R_factor_all 0.052
_cod_database_code 1006012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
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
-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
-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
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 m 0. 0.2884(1) 0.1891(1) 1. 0 d
Bi2 Bi3+ 16 m 0. 0.1345(1) 0.1915(1) 1. 0 d
Sr1 Sr2+ 16 m 0. 0.2115(2) 0.0744(2) 1. 0 d
Sr2 Sr2+ 16 m 0. 0.0563(2) 0.0841(3) 1. 0 d
Sr3 Sr2+ 16 m 0. 0.3655(2) 0.0777(3) 1. 0 d
Sr4 Sr2+ 16 m 0. 0.4461(1) 0.1950(3) 1. 0 d
Cu1 Cu2+ 8 h 0. 0.4448(3) 0. 1. 0 d
Cu2 Cu3+ 8 h 0. 0.1323(3) 0. 1. 0 d
Cu3 Cu3+ 8 h 0. 0.2897(3) 0. 1. 0 d
Cu4 Cu2+ 8 i 0. 0.5 0.0824(4) 1. 0 d
Cu5 Cu3+ 8 i 0. 0. 0.1943(5) 1. 0 d
O1 O2- 16 m 0. 0.1334(9) 0.1047(9) 1. 0 d
O2 O2- 16 m 0.5 0.210(1) 0.1047(9) 1. 0 d
O3 O2- 16 m 0. 0.073(1) 0.195(2) 1. 0 d
O4 O2- 16 m 0.5 0.057(1) 0.082(2) 1. 0 d
O5 O2- 32 p 0.380(7) 0.275(1) 0.178(2) 0.5 0 d
O6 O2- 32 p 0.417(7) 0.135(1) 0.185(2) 0.5 0 d
O7 O2- 16 o 0.244(5) 0.091(1) 0. 1. 0 d
O8 O2- 16 o 0.244(5) 0.1704(8) 0. 1. 0 d
O9 O2- 8 e 0.25 0.25 0. 1. 0 d
O10 O2- 16 n 0.244(5) 0. 0.137(2) 1. 0 d
O11 O2- 8 d 0.25 0. 0.25 1. 0 d
O12 O2- 8 g 0.35(2) 0. 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.000
Cu3+ 3.000
O2- -2.000
|
1006013.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006013
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.85 Ce.15 Cu O4'
_chemical_formula_sum 'Ce0.15 Cu Nd1.85 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.85/.15/1/4)
;
_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 3.94224(3)
_cell_length_b 3.94224(3)
_cell_length_c 12.0603(1)
_cell_volume 187.4
_refine_ls_R_factor_all 0.129
_cod_original_formula_sum 'Ce.15 Cu Nd1.85 O4'
_cod_database_code 1006013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Nd1 0.0045(4) 0. 0. 0.0045 0. 0.0001
Ce1 0.0045(4) 0. 0. 0.0045 0. 0.0001
Cu1 0.0059(6) 0. 0. 0.0059 0. 0.001(1)
O1 0.0081 0. 0. 0.0086 0. 0.0013(1)
O2 0.0078 0. 0. 0.0078 0. 0.001
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 e 0. 0. 0.3527(1) 0.925 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3527(1) 0.075 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006014.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006014
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.95 Ce.05 Cu O4'
_chemical_formula_sum 'Ce0.05 Cu Nd1.95 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.95/.05/1/4)
;
_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 3.94056(3)
_cell_length_b 3.94056(3)
_cell_length_c 12.1130(1)
_cell_volume 188.1
_refine_ls_R_factor_all 0.0491
_cod_original_formula_sum 'Ce.05 Cu Nd1.95 O4'
_cod_database_code 1006014
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
Nd1 Nd3+ 4 e 0. 0. 0.3519(1) 0.975 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3519(1) 0.025 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006015.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006015
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.95 Ce.05 Cu O4'
_chemical_formula_sum 'Ce0.05 Cu Nd1.95 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.95/.05/1/4)
;
_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 3.9435(2)
_cell_length_b 3.9435(2)
_cell_length_c 12.1272(10)
_cell_volume 188.6
_refine_ls_R_factor_all 0.0247
_cod_original_formula_sum 'Ce.05 Cu Nd1.95 O4'
_cod_database_code 1006015
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
Nd1 Nd3+ 4 e 0. 0. 0.3522(1) 0.975 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3522(1) 0.025 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006016.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006016
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.90 Ce.10 Cu O4'
_chemical_formula_sum 'Ce0.1 Cu Nd1.9 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.90/.10/1/4)
;
_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 3.94070(4)
_cell_length_b 3.94070(4)
_cell_length_c 12.0945(2)
_cell_volume 187.8
_refine_ls_R_factor_all 0.058
_cod_original_formula_sum 'Ce.1 Cu Nd1.9 O4'
_cod_database_code 1006016
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
Nd1 Nd3+ 4 e 0. 0. 0.3523(1) 0.95 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3523(1) 0.05 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006017.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006017
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.90 Ce.10 Cu O4'
_chemical_formula_sum 'Ce0.1 Cu Nd1.9 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.90/.10/1/4)
;
_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 3.9435(3)
_cell_length_b 3.9435(3)
_cell_length_c 12.1048(12)
_cell_volume 188.2
_refine_ls_R_factor_all 0.0282
_cod_original_formula_sum 'Ce.1 Cu Nd1.9 O4'
_cod_database_code 1006017
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
Nd1 Nd3+ 4 e 0. 0. 0.3528(6) 0.95 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3528(6) 0.05 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006018.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006018
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.85 Ce.15 Cu O4'
_chemical_formula_sum 'Ce0.15 Cu Nd1.85 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.85/.15/1/4)
;
_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 3.9457(2)
_cell_length_b 3.9457(2)
_cell_length_c 12.0764(9)
_cell_volume 188.0
_refine_ls_R_factor_all 0.0258
_cod_original_formula_sum 'Ce.15 Cu Nd1.85 O4'
_cod_database_code 1006018
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
Nd1 Nd3+ 4 e 0. 0. 0.3537(4) 0.95 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3537(4) 0.05 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006019.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006019
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.80 Ce.20 Cu O4'
_chemical_formula_sum 'Ce0.2 Cu Nd1.8 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.80/.20/1/4)
;
_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 3.94295(3)
_cell_length_b 3.94295(3)
_cell_length_c 12.030(1)
_cell_volume 187.0
_refine_ls_R_factor_all 0.051
_cod_original_formula_sum 'Ce.2 Cu Nd1.8 O4'
_cod_database_code 1006019
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
Nd1 Nd3+ 4 e 0. 0. 0.3531(1) 0.9 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3531(1) 0.1 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006020.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006020
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.80 Ce.20 Cu O4'
_chemical_formula_sum 'Ce0.2 Cu Nd1.8 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.80/.20/1/4)
;
_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 3.9481(2)
_cell_length_b 3.9481(2)
_cell_length_c 12.0524(9)
_cell_volume 187.9
_refine_ls_R_factor_all 0.027
_cod_original_formula_sum 'Ce.2 Cu Nd1.8 O4'
_cod_database_code 1006020
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
Nd1 Nd3+ 4 e 0. 0. 0.3544(4) 0.9 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3544(4) 0.1 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006021.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006021
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.70 Ce.30 Cu O4'
_chemical_formula_sum 'Ce0.3 Cu Nd1.7 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.70/.30/1/4)
;
_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 3.94288(3)
_cell_length_b 3.94288(3)
_cell_length_c 12.0288(2)
_cell_volume 187.0
_refine_ls_R_factor_all 0.0551
_cod_original_formula_sum 'Ce.3 Cu Nd1.7 O4'
_cod_database_code 1006021
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
Nd1 Nd3+ 4 e 0. 0. 0.3531(1) 0.85 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3531(1) 0.15 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006022.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006022
loop_
_publ_author_name
'Paulus, E F'
'Yehia, I'
'Fuess, H'
'Rodriguez, J'
'Vogt, T'
'Stroebel, J'
'Klauda, M'
'Saemann-Ischenko, G'
_publ_section_title
;
Crystal structure refinement of Nd~2-x~Ce~x~CuO~4~ (x=.05-.30) by x-ray
(295K) and neutron (1.5K) powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_issue 11
_journal_name_full 'Solid State Communications'
_journal_page_first 791
_journal_page_last 795
_journal_paper_doi 10.1016/0038-1098(90)90172-8
_journal_volume 73
_journal_year 1990
_chemical_formula_structural 'Nd1.70 Ce.30 Cu O4'
_chemical_formula_sum 'Ce0.3 Cu Nd1.7 O4'
_chemical_name_systematic
;
Neodymium cerium copper oxide (1.70/.30/1/4)
;
_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 3.94616(8)
_cell_length_b 3.94616(8)
_cell_length_c 12.0441(4)
_cell_volume 187.6
_refine_ls_R_factor_all 0.0267
_cod_original_formula_sum 'Ce.3 Cu Nd1.7 O4'
_cod_database_code 1006022
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
Nd1 Nd3+ 4 e 0. 0. 0.3544(2) 0.85 0 d
Ce1 Ce3+ 4 e 0. 0. 0.3544(2) 0.15 0 d
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 c 0. 0.5 0. 1. 0 d
O2 O2- 4 d 0. 0.5 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ce3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006023.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006023
loop_
_publ_author_name
'Rodriguez Carvajal, J'
'Vallet Regi, M'
'Gonzalez Calbet, J M'
_publ_section_title
;
Perovskite Threefold Superlattices: A Structure Determination of the
A~3~ M~3~ O~8~ Phase
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 423
_journal_page_last 430
_journal_paper_doi 10.1016/0025-5408(89)90023-8
_journal_volume 24
_journal_year 1989
_chemical_formula_structural 'Ca3 Ti Fe2 O8'
_chemical_formula_sum 'Ca3 Fe2 O8 Ti'
_chemical_name_systematic 'Tricalcium titanium diiron(III) oxide'
_space_group_IT_number 26
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 26
_symmetry_space_group_name_Hall 'P 2c -2c'
_symmetry_space_group_name_H-M 'P c m 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.5295(3)
_cell_length_b 11.2045(6)
_cell_length_c 5.4379(3)
_cell_volume 336.9
_refine_ls_R_factor_all 0.1281
_cod_database_code 1006023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,1/2+z
-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 2 a 0.309(2) 0. 0.050(2) 1. 0 d
Ti1 Ti4+ 4 c 0.258(1) 0.3303(5) 0. 0.5 0 d
Fe2 Fe3+ 4 c 0.258(1) 0.3303(5) 0. 0.5 0 d
Ca1 Ca2+ 2 b 0.234(2) 0.5 0.486(4) 1. 0 d
Ca2 Ca2+ 4 c 0.225(1) 0.1884(5) 0.526(3) 1. 0 d
O1 O2- 2 a 0.398(6) 0. 0.410(6) 1. 0 d
O2 O2- 2 b 0.316(5) 0.5 -0.010(7) 1. 0 d
O3 O2- 4 c 0.169(3) 0.144(2) -0.018(5) 1. 0 d
O4 O2- 4 c -0.010(5) 0.353(2) 0.227(7) 1. 0 d
O5 O2- 4 c 0.469(5) 0.300(2) 0.281(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Ti4+ 4.000
Ca2+ 2.000
O2- -2.000
|
1006024.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006024
loop_
_publ_author_name
'Rodriguez Carvajal, J'
'Vallet Regi, M'
'Gonzalez Calbet, J M'
_publ_section_title
;
Perovskite Threefold Superlattices: A Structure Determination of the
A~3~ M~3~ O~8~ Phase
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 423
_journal_page_last 430
_journal_paper_doi 10.1016/0025-5408(89)90023-8
_journal_volume 24
_journal_year 1989
_chemical_formula_structural 'Ca3 Mn1.2 Fe1.8 O8'
_chemical_formula_sum 'Ca3 Fe1.8 Mn1.2 O8'
_chemical_name_systematic 'Calcium manganese iron oxide (3/1.2/1.8/8)'
_space_group_IT_number 26
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 26
_symmetry_space_group_name_Hall 'P 2c -2c'
_symmetry_space_group_name_H-M 'P c m 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4761(2)
_cell_length_b 11.1506(4)
_cell_length_c 5.3603(2)
_cell_volume 327.3
_refine_ls_R_factor_all 0.0808
_cod_database_code 1006024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,1/2+z
-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 2 e 0.3147(7) 0. 0.053(1) 1. 0 d
Mn1 Mn4+ 4 k 0.258(6) 0.3314(2) 0. 0.6 0 d
Fe2 Fe3+ 4 k 0.258(6) 0.3314(2) 0. 0.4 0 d
Ca1 Ca2+ 2 f 0.242(1) 0.5 0.492(2) 1. 0 d
Ca2 Ca2+ 4 k 0.2259(6) 0.1908(2) 0.518(1) 1. 0 d
O1 O2- 2 a 0.355(3) 0. 0.425(3) 1. 0 d
O2 O2- 2 f 0.325(3) 0.5 .000(4) 1. 0 d
O3 O2- 4 k 0.177(2) 0.147(1) -0.023(3) 1. 0 d
O4 O2- 4 g -0.009(3) 0.353(1) 0.248(5) 1. 0 d
O5 O2- 4 h 0.480(3) 0.3038(9) 0.287(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn4+ 3.830
Ca2+ 2.000
O2- -2.000
|
1006025.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006025
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
'Fernandez, F'
'Saez-Puche, R'
_publ_section_title
;
Structural phase transitions and three-dimensional magnetic ordering in
the Nd~2~NiO~4~ oxide
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 261
_journal_page_last 268
_journal_paper_doi 10.1209/0295-5075/11/3/013
_journal_volume 11
_journal_year 1990
_chemical_formula_structural 'Nd2 Ni O4'
_chemical_formula_sum 'Nd2 Ni O4'
_chemical_name_systematic 'Dineodymium nickel oxide'
_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 5.3876(5)
_cell_length_b 5.5883(5)
_cell_length_c 12.135(1)
_cell_volume 365.4
_refine_ls_R_factor_all 0.0436
_cod_database_code 1006025
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
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
Nd1 Nd3+ 8 f 0. -0.015(1) 0.3632(3) 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.0179(6) 1. 0 d
O2 O2- 8 f 0. 0.063(1) 0.1794(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Nd3+ 3.000
O2- -2.000
|
1006026.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006026
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
'Fernandez, F'
'Saez-Puche, R'
_publ_section_title
;
Structural phase transitions and three-dimensional magnetic ordering in
the Nd~2~NiO~4~ oxide
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 261
_journal_page_last 268
_journal_paper_doi 10.1209/0295-5075/11/3/013
_journal_volume 11
_journal_year 1990
_chemical_formula_structural 'Nd2 Ni O4'
_chemical_formula_sum 'Nd2 Ni O4'
_chemical_name_systematic 'Dineodymium nickel oxide'
_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 5.37325(9)
_cell_length_b 5.5913(1)
_cell_length_c 12.0976(2)
_cell_volume 363.5
_refine_ls_R_factor_all 0.0646
_cod_database_code 1006026
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
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
Nd1 Nd3+ 8 f 0. -0.0173(3) 0.3630(1) 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.0177(2) 1. 0 d
O2 O2- 8 f 0. 0.0652(3) 0.1806(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Nd3+ 3.000
O2- -2.000
|
1006027.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006027
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
'Fernandez, F'
'Saez-Puche, R'
_publ_section_title
;
Structural phase transitions and three-dimensional magnetic ordering in
the Nd~2~NiO~4~ oxide
;
_journal_coden_ASTM EULEEJ
_journal_name_full 'Europhysics Letters'
_journal_page_first 261
_journal_page_last 268
_journal_paper_doi 10.1209/0295-5075/11/3/013
_journal_volume 11
_journal_year 1990
_chemical_formula_structural 'Nd2 Ni O4'
_chemical_formula_sum 'Nd2 Ni O4'
_chemical_name_systematic 'Dineodymium nickel oxide'
_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 5.480(1)
_cell_length_b 5.480(1)
_cell_length_c 12.057(3)
_cell_volume 362.1
_refine_ls_R_factor_all 0.0733
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1006027
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
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
Nd1 Nd3+ 8 i -0.0121(6) -0.0121(5) 0.3641(2) 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0298(6) 1. 0 d
O2 O2- 8 i 0.0508(5) 0.0508(5) 0.1785(5) 1. 0 d
O3 O2- 4 a 0.75 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
Nd3+ 3.000
O2- -2.000
|
1006028.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006028
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_compound_source Synthetic
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_mineral Kusachiite
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4989(1)
_cell_length_b 8.4989(1)
_cell_length_c 5.7973(1)
_cell_volume 418.7
_database_code_amcsd 0013255
_diffrn_ambient_temperature 1.5
_exptl_crystal_density_diffrn 8.653
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1006028
loop_
_space_group_symop_operation_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,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+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,1/2-z
1/2+y,-x,-z
-y,1/2+x,-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
Bi1 Bi3+ 8 f 0.0817(1) -0.0817(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0766(3) 1. 0 d
O1 O2- 16 g 0.5500(1) -0.1421(1) -0.0913(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013255
|
1006029.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006029
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_compound_source Synthetic
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_mineral Kusachiite
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4988(1)
_cell_length_b 8.4988(1)
_cell_length_c 5.7976(1)
_cell_volume 418.8
_database_code_amcsd 0013256
_diffrn_ambient_temperature 30
_exptl_crystal_density_diffrn 8.653
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1006029
loop_
_space_group_symop_operation_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,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+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,1/2-z
1/2+y,-x,-z
-y,1/2+x,-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
Bi1 Bi3+ 8 f 0.0817(1) -0.0817(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0764(3) 1. 0 d
O1 O2- 16 g 0.5501(1) -0.1422(1) -0.0915(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013256
|
1006030.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006030
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_compound_source Synthetic
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_mineral Kusachiite
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4987(1)
_cell_length_b 8.4987(1)
_cell_length_c 5.7999(1)
_cell_volume 418.9
_database_code_amcsd 0013257
_diffrn_ambient_temperature 75
_exptl_crystal_density_diffrn 8.649
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1006030
loop_
_space_group_symop_operation_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,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+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,1/2-z
1/2+y,-x,-z
-y,1/2+x,-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
Bi1 Bi3+ 8 f 0.0818(1) -0.0818(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0765(3) 1. 0 d
O1 O2- 16 g 0.5500(1) -0.1421(1) -0.0911(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013257
|
1006031.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006031
loop_
_publ_author_name
'Garcia Munoz, J L'
'Rodriguez Carvajal, J'
'Sapina, F'
'Sanchis, M J'
'Ibanez, R'
'Beltran Porter, D'
_publ_section_title
;
Crystal and magnetic structures of Bi~2~CuO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2205
_journal_page_last 2214
_journal_paper_doi 10.1088/0953-8984/2/9/010
_journal_volume 2
_journal_year 1990
_chemical_compound_source Synthetic
_chemical_formula_structural 'Bi2 Cu O4'
_chemical_formula_sum 'Bi2 Cu O4'
_chemical_name_mineral Kusachiite
_chemical_name_systematic 'Dibismuth copper oxide'
_space_group_IT_number 130
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2ac'
_symmetry_space_group_name_H-M 'P 4/n c c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.5039(1)
_cell_length_b 8.5039(1)
_cell_length_c 5.8202(1)
_cell_volume 420.9
_database_code_amcsd 0013258
_diffrn_ambient_temperature 290
_exptl_crystal_density_diffrn 8.609
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1006031
loop_
_space_group_symop_operation_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,1/2+z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,1/2+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,1/2-z
1/2+y,-x,-z
-y,1/2+x,-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
Bi1 Bi3+ 8 f 0.0814(1) -0.0814(1) 0.75 1. 0 d
Cu1 Cu2+ 4 c 0.25 0.25 0.0770(3) 1. 0 d
O1 O2- 16 g 0.5498(1) -0.1424(1) -0.0914(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Cu2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013258
|
1006032.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006032
loop_
_publ_author_name
'Amador, U.'
'Garc\'ia-Alvarado, F.'
'Mor\'an, E.'
'Alario-Franco, M. A.'
'Rodriguez-Carjaval, J.'
_publ_section_title
;
A structural study of Ni-substituted Pb~2~Sr~2~YCu~3~O~8+\d~
;
_journal_coden_ASTM PHYCE6
_journal_issue 5-6
_journal_name_full
;
Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)
;
_journal_page_first 499
_journal_page_last 504
_journal_paper_doi 10.1016/0921-4534(90)90388-U
_journal_volume 165
_journal_year 1990
_chemical_formula_structural 'Pb2 Sr2 Y Ni0.8 Cu2.2 O8'
_chemical_formula_sum 'Cu2.2 Ni0.8 O8 Pb2 Sr2 Y'
_chemical_name_systematic
;
Lead strontium yttrium nickel copper oxide (2/2/1/0.8/2.2/8)
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.3956(2)
_cell_length_b 5.4310(2)
_cell_length_c 15.6573(7)
_cell_volume 458.8
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'Cu2.2 Ni.8 O8 Pb2 Sr2 Y'
_cod_database_code 1006032
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,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
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
Pb1 Pb2+ 4 l 0.5 0. 0.3881(3) 1. 0 d
Sr1 Sr2+ 4 k 0. 0. 0.2199(2) 1. 0 d
Y1 Y3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu1+ 2 d 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 4 l 0.5 0. 0.1072(3) 0.6 0 d
Ni1 Ni2+ 4 l 0.5 0. 0.1072(3) 0.4 0 d
O1 O2- 4 l 0.5 0. 0.2489(6) 1. 0 d
O2 O2- 16 r 0.050(2) 0.064(2) 0.3816(6) 0.25 0 d
O3 O2- 8 m 0.25 0.25 0.0924(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu1+ 1.000
Cu2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1006033.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 00:57:34 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006033
loop_
_publ_author_name
'Amador, U.'
'Garc\'ia-Alvarado, F.'
'Mor\'an, E.'
'Alario-Franco, M. A.'
'Rodriguez-Carjaval, J.'
_publ_section_title
;
A structural study of Ni-substituted Pb~2~Sr~2~YCu~3~O~8+\d~
;
_journal_coden_ASTM PHYCE6
_journal_issue 5-6
_journal_name_full
;
Physica C: Superconductivity and Its Applications (Amsterdam, Netherlands)
;
_journal_page_first 499
_journal_page_last 504
_journal_paper_doi 10.1016/0921-4534(90)90388-U
_journal_volume 165
_journal_year 1990
_chemical_formula_structural 'Pb2 Sr2 Y Ni0.8 Cu2.2 O8'
_chemical_formula_sum 'Cu2.2 Ni0.8 O8 Pb2 Sr2 Y'
_chemical_name_systematic
;
Lead strontium yttrium nickel copper oxide (2/2/1/0.8/2.2/8)
;
_space_group_IT_number 65
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 65
_symmetry_space_group_name_Hall '-C 2 2'
_symmetry_space_group_name_H-M 'C m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.4035(3)
_cell_length_b 5.4386(3)
_cell_length_c 15.6965(8)
_cell_volume 461.3
_refine_ls_R_factor_all 0.034
_cod_original_formula_sum 'Cu2.2 Ni.8 O8 Pb2 Sr2 Y'
_cod_database_code 1006033
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,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
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
Pb1 Pb2+ 4 l 0.5 0. 0.3868(3) 1. 0 d
Sr1 Sr2+ 4 k 0. 0. 0.2193(3) 1. 0 d
Y1 Y3+ 2 a 0. 0. 0. 1. 0 d
Cu1 Cu1+ 2 d 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 4 l 0.5 0. 0.1092(3) 0.6 0 d
Ni1 Ni2+ 4 l 0.5 0. 0.1092(3) 0.4 0 d
O1 O2- 4 l 0.5 0. 0.2504(6) 1. 0 d
O2 O2- 16 r 0.047(2) 0.071(2) 0.3846(6) 0.25 0 d
O3 O2- 8 m 0.25 0.25 0.0937(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Sr2+ 2.000
Y3+ 3.000
Cu1+ 1.000
Cu2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1006034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006034
loop_
_publ_author_name
'Alonso, J A'
'Amador, J'
'Martinez, J L'
'Rasines, I'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
_publ_section_title
;
Neutron diffraction study of the magnetic structure of Er~2~BaNiO~5~
;
_journal_coden_ASTM SSCOA4
_journal_issue 4
_journal_name_full 'Solid State Communications'
_journal_page_first 467
_journal_page_last 474
_journal_paper_doi 10.1016/0038-1098(90)90651-Q
_journal_volume 76
_journal_year 1990
_chemical_formula_structural 'Er2 Ba Ni O5'
_chemical_formula_sum 'Ba Er2 Ni O5'
_chemical_name_systematic 'Dierbium barium nickel oxide'
_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 3.7472(1)
_cell_length_b 5.7293(1)
_cell_length_c 11.2755(2)
_cell_volume 242.1
_refine_ls_R_factor_all 0.044
_cod_database_code 1006034
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 Er3+ 4 i 0. 0. 0.2027(1) 1. 0 d
Ba1 Ba2+ 2 d 0. 0.5 0. 1. 0 d
Ni1 Ni2+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 8 l 0.5 0.2409(4) 0.1483(2) 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Ba2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1006035.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006035
loop_
_publ_author_name
'Alonso, J A'
'Amador, J'
'Martinez, J L'
'Rasines, I'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
_publ_section_title
;
Neutron diffraction study of the magnetic structure of Er~2~BaNiO~5~
;
_journal_coden_ASTM SSCOA4
_journal_issue 4
_journal_name_full 'Solid State Communications'
_journal_page_first 467
_journal_page_last 474
_journal_paper_doi 10.1016/0038-1098(90)90651-Q
_journal_volume 76
_journal_year 1990
_chemical_formula_structural 'Er2 Ba Ni O5'
_chemical_formula_sum 'Ba Er2 Ni O5'
_chemical_name_systematic 'Dierbium barium nickel oxide'
_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 3.7464(1)
_cell_length_b 5.7289(1)
_cell_length_c 11.2741(2)
_cell_volume 242.0
_refine_ls_R_factor_all 0.034
_cod_database_code 1006035
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 Er3+ 4 i 0. 0. 0.2027(2) 1. 0 d
Ba1 Ba2+ 2 d 0. 0.5 0. 1. 0 d
Ni1 Ni2+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 8 l 0.5 0.2397(5) 0.1486(2) 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Ba2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1006036.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006036
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Saez-Puche, R'
'Rodriguez-Carvajal, J'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaNiO~5~ (R=Tm and Yb): polymorphism
for R=Tm
;
_journal_coden_ASTM SSCOA4
_journal_issue 6
_journal_name_full 'Solid State Communications'
_journal_page_first 481
_journal_page_last 488
_journal_paper_doi 10.1016/0038-1098(91)90361-X
_journal_volume 78
_journal_year 1991
_chemical_formula_structural 'Tm2 Ba (Ni O5)'
_chemical_formula_sum 'Ba Ni O5 Tm2'
_chemical_name_systematic 'Dithulium barium niccolate'
_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 12.2003(2)
_cell_length_b 5.65845(6)
_cell_length_c 6.9745(1)
_cell_volume 481.5
_refine_ls_R_factor_all 0.042
_cod_database_code 1006036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9034(3) 0.25 0.9235(5) 1. 0 d
Tm1 Tm3+ 4 c 0.2919(2) 0.25 0.1238(3) 1. 0 d
Tm2 Tm3+ 4 c 0.0743(2) 0.25 0.3998(3) 1. 0 d
Ni1 Ni2+ 4 c 0.6560(1) 0.25 0.6951(2) 1. 0 d
O1 O2- 8 d 0.4355(2) -0.0040(4) 0.1703(2) 1. 0 d
O2 O2- 8 d 0.2254(1) 0.4998(4) 0.3640(3) 1. 0 d
O3 O2- 4 c 0.1033(2) 0.25 0.0758(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Tm3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006037.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006037
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Saez-Puche, R'
'Rodriguez-Carvajal, J'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaNiO~5~ (R=Tm and Yb): polymorphism
for R=Tm
;
_journal_coden_ASTM SSCOA4
_journal_issue 6
_journal_name_full 'Solid State Communications'
_journal_page_first 481
_journal_page_last 488
_journal_paper_doi 10.1016/0038-1098(91)90361-X
_journal_volume 78
_journal_year 1991
_chemical_formula_structural 'Tm2 Ba (Ni O5)'
_chemical_formula_sum 'Ba Ni O5 Tm2'
_chemical_name_systematic 'Dithulium barium niccolate'
_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 3.75128(4)
_cell_length_b 5.7214(1)
_cell_length_c 11.2456(2)
_cell_volume 241.4
_refine_ls_R_factor_all 0.041
_cod_database_code 1006037
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
Ba1 Ba2+ 2 d 0. 0.5 0. 1. 0 d
Tm1 Tm3+ 4 i 0. 0. 0.2032(1) 1. 0 d
Ni1 Ni2+ 2 b 0.5 0. 0. 1. 0 d
O1 O2- 8 l 0.5 0.2403(4) 0.1500(1) 1. 0 d
O2 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Tm3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006038.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006038
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Saez-Puche, R'
'Rodriguez-Carvajal, J'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaNiO~5~ (R=Tm and Yb): polymorphism
for R=Tm
;
_journal_coden_ASTM SSCOA4
_journal_issue 6
_journal_name_full 'Solid State Communications'
_journal_page_first 481
_journal_page_last 488
_journal_paper_doi 10.1016/0038-1098(91)90361-X
_journal_volume 78
_journal_year 1991
_chemical_formula_structural 'Yb2 Ba (Ni O5)'
_chemical_formula_sum 'Ba Ni O5 Yb2'
_chemical_name_systematic 'Diytterbium barium niccolate'
_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 12.1583(2)
_cell_length_b 5.64232(6)
_cell_length_c 6.9545(1)
_cell_volume 477.1
_refine_ls_R_factor_all 0.051
_cod_database_code 1006038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9038(3) 0.25 0.9250(6) 1. 0 d
Yb1 Yb3+ 4 c 0.2915(1) 0.25 0.1241(3) 1. 0 d
Yb2 Yb3+ 4 c 0.0744(2) 0.25 0.3994(2) 1. 0 d
Ni1 Ni2+ 4 c 0.6560(2) 0.25 0.6955(3) 1. 0 d
O1 O2- 8 d 0.4359(2) -0.0030(4) 0.1699(3) 1. 0 d
O2 O2- 8 d 0.2250(2) 0.5001(5) 0.3642(4) 1. 0 d
O3 O2- 4 c 0.1037(3) 0.25 0.0791(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Yb3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006039.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-22 09:42:47 +0200 (Fri, 22 Jan 2016) $
#$Revision: 174781 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006039
loop_
_publ_author_name
'Mor\'on, M. C.'
'Palacio, F.'
'Rodriguez-Carvajal, J.'
_publ_section_title
;
Neutron powder diffraction experiments on AMnF~4~ (A = K, Rb): nuclear
and magnetic structures
;
_journal_paper_doi 10.1016/0921-4526(92)90681-H
_journal_coden_ASTM PHYBE3
_journal_name_full 'Physica B: Condensed Matter'
_journal_page_first 125
_journal_page_last 127
_journal_volume 180
_journal_year 1992
_chemical_formula_structural 'K (Mn F4)'
_chemical_formula_sum 'F4 K Mn'
_chemical_name_systematic 'Potassium tetrafluoromanganate(III)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.434(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.7063(4)
_cell_length_b 7.6568(3)
_cell_length_c 5.7889(2)
_cell_volume 341.6
_refine_ls_R_factor_all 0.049
_cod_database_code 1006039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 2 a 0. 0. 0. 1. 0 d
Mn2 Mn3+ 2 c 0.5 0. 0. 1. 0 d
F1 F1- 4 e 0.0033(6) 0.2359(6) 0.1150(6) 1. 0 d
F2 F1- 4 e -0.2630(5) -0.0193(3) 0.0952(6) 1. 0 d
F3 F1- 4 e 0.0554(4) -0.0761(5) 0.2884(6) 1. 0 d
F4 F1- 4 e -0.0638(4) 0.5611(5) 0.2883(7) 1. 0 d
K1 K1+ 4 e 0.7458(9) 0.3023(5) 0.4885(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
F1- -1.000
K1+ 1.000
|
1006040.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006040
loop_
_publ_author_name
'Palacio, F'
'Andres, M'
'Rodriguez-Carvajal, J'
'Pannetier, J'
_publ_section_title
;
Magnetic structures of the MnIII weak ferromagnets AMnF~4~.H~2~O (A=Rb
and K)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2379
_journal_page_last 2390
_journal_paper_doi 10.1088/0953-8984/3/14/017
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'K (Mn F4) (H2 O)'
_chemical_formula_sum 'F4 H2 K Mn O'
_chemical_name_systematic 'Potassium tetrafluoromanganate(III) hydrate'
_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 104.230(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.7546(14)
_cell_length_b 6.1406(5)
_cell_length_c 10.3343(12)
_cell_volume 846.1
_cod_original_formula_sum 'H2 F4 K Mn O'
_cod_database_code 1006040
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
K1 K1+ 8 f 0.0797(14) 0.7218(50) 0.4396(22) 1. 0 d
Mn1 Mn3+ 4 c 0.25 0.25 0.5 1. 0 d
Mn2 Mn3+ 4 e 0. 0.2456(73) 0.25 1. 0 d
F1 F1- 8 f 0.1023(10) 0.2451(35) 0.4370(14) 1. 0 d
F2 F1- 8 f 0.2484(12) -0.0466(27) 0.4608(14) 1. 0 d
F3 F1- 8 f 0.0665(12) 0.0425(25) 0.1821(14) 1. 0 d
F4 F1- 8 f 0.0734(16) 0.4630(26) 0.1871(15) 1. 0 d
O1 O2- 8 f 0.2615(16) 0.3331(38) 0.3016(21) 1. 0 d
H1 H1+ 8 f 0.1959(24) 0.4045(48) 0.2505(25) 1. 0 d
H2 H1+ 8 f 0.3095(27) 0.4029(51) 0.292(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1006041.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006041
loop_
_publ_author_name
'Palacio, F'
'Andres, M'
'Rodriguez-Carvajal, J'
'Pannetier, J'
_publ_section_title
;
Magnetic structures of the MnIII weak ferromagnets AMnF~4~.H~2~O (A=Rb
and K)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 2379
_journal_page_last 2390
_journal_paper_doi 10.1088/0953-8984/3/14/017
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'Rb (Mn F4) (H2 O)'
_chemical_formula_sum 'F4 H2 Mn O Rb'
_chemical_name_systematic 'Rubidium tetrafluoromanganate(III) hydrate'
_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 103.980(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.8323(4)
_cell_length_b 6.4285(2)
_cell_length_c 10.4837(3)
_cell_volume 904.6
_cod_original_formula_sum 'H2 F4 Mn O Rb'
_cod_database_code 1006041
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
Rb1 Rb1+ 8 f 0.0790(2) 0.7452(10) 0.4388(3) 1. 0 d
Mn1 Mn3+ 4 c 0.25 0.25 0.5 1. 0 d
Mn2 Mn3+ 4 e 0. 0.2456(24) 0.25 1. 0 d
F1 F1- 8 f 0.1051(3) 0.2510(12) 0.4344(4) 1. 0 d
F2 F1- 8 f 0.2494(4) -0.0263(7) 0.4584(4) 1. 0 d
F3 F1- 8 f 0.0707(4) 0.0441(10) 0.1874(6) 1. 0 d
F4 F1- 8 f 0.0715(5) 0.4498(10) 0.1883(5) 1. 0 d
O1 O2- 8 f 0.2647(5) 0.3311(9) 0.3086(6) 1. 0 d
H1 H1+ 8 f 0.2097(7) 0.3935(14) 0.2508(11) 1. 0 d
H2 H1+ 8 f 0.3199(8) 0.4131(16) 0.307(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Mn3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
|
1006042.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006042
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 3215
_journal_page_last 3234
_journal_paper_doi 10.1088/0953-8984/3/19/002
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'La2 Ni O4'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Lanthanum nickel oxide'
_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 5.4618(5)
_cell_length_b 5.4967(5)
_cell_length_c 12.561(2)
_cell_volume 377.1
_refine_ls_R_factor_all 0.074
_cod_database_code 1006042
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. -0.012(1) 0.3657(7) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.0160(9) 1. 0 d
O2 O2- 8 f 0. 0.053(2) 0.179(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006043.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006043
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 3215
_journal_page_last 3234
_journal_paper_doi 10.1088/0953-8984/3/19/002
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'La2 Ni O4'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Lanthanum nickel oxide'
_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 5.4995(1)
_cell_length_b 5.4995(1)
_cell_length_c 12.5052(2)
_cell_volume 378.2
_refine_ls_R_factor_all 0.045
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1006043
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
La1 La3+ 8 i -0.0072(3) -0.0072(3) 0.3639(1) 1. 0 d
Ni1 Ni2+ 4 d 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0155(4) 1. 0 d
O2 O2- 4 a 0.25 0.75 0. 1. 0 d
O3 O2- 8 i 0.0314(3) 0.0314(3) 0.1771(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006044
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 3215
_journal_page_last 3234
_journal_paper_doi 10.1088/0953-8984/3/19/002
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'La2 Ni O4'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Lanthanum nickel oxide'
_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 5.4419(1)
_cell_length_b 5.5364(1)
_cell_length_c 12.4896(2)
_cell_volume 376.3
_refine_ls_R_factor_all 0.039
_cod_database_code 1006044
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. -0.0102(3) 0.3639(1) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.0109(2) 1. 0 d
O2 O2- 8 f 0. 0.0417(3) 0.1771(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006045.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006045
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 3215
_journal_page_last 3234
_journal_paper_doi 10.1088/0953-8984/3/19/002
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'La2 Ni O4'
_chemical_formula_sum 'La2 Ni O4'
_chemical_name_systematic 'Lanthanum nickel oxide'
_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 5.4499(2)
_cell_length_b 5.5275(2)
_cell_length_c 12.5118(3)
_cell_volume 376.9
_refine_ls_R_factor_all 0.043
_cod_database_code 1006045
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. -0.0099(5) 0.3634(1) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.0095(3) 1. 0 d
O2 O2- 8 f 0. 0.0397(6) 0.1778(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006046.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006046
loop_
_publ_author_name
'Lopez, M L'
'Veiga, M L'
'Rodriguez-Carvajal, J'
'Fernandez, F'
'Jerez, A'
'Pico, C'
_publ_section_title
;
The monoclinic perovskite La~2~LiSbO~6~. A Rietveld refinement of
neutron powder diffraction data
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 647
_journal_page_last 654
_journal_paper_doi 10.1016/0025-5408(92)90154-R
_journal_volume 27
_journal_year 1992
_chemical_formula_structural 'La2 Li Sb O6'
_chemical_formula_sum 'La2 Li O6 Sb'
_chemical_name_systematic 'Dilanthanum lithium antimony(V) oxide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 89.796(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.6226(1)
_cell_length_b 5.7199(1)
_cell_length_c 7.9689(2)
_cell_volume 256.3
_refine_ls_R_factor_all 0.033
_cod_database_code 1006046
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
La1 La3+ 4 a 0.5101(3) 0.5442(2) 0.2535(3) 1. 0 d
Li1 Li1+ 2 c 0. 0.5 0. 1. 0 d
Sb1 Sb5+ 2 d 0.5 0. 0. 1. 0 d
O1 O2- 4 e 0.2133(5) 0.1949(5) -0.0420(4) 1. 0 d
O2 O2- 4 e 0.3005(5) 0.7179(4) -0.0456(4) 1. 0 d
O3 O2- 4 e 0.4132(4) 0.9781(3) 0.2394(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Li1+ 1.000
Sb5+ 5.000
O2- -2.000
|
1006047.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006047
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 3215
_journal_page_last 3234
_journal_paper_doi 10.1088/0953-8984/3/19/002
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'La2 (Ni O4.15)'
_chemical_formula_sum 'La2 Ni O4.15'
_chemical_name_systematic 'Lanthanum nickel oxide (2/1/4.2)'
_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 5.45514(4)
_cell_length_b 5.45514(4)
_cell_length_c 12.6461(1)
_cell_volume 376.3
_refine_ls_R_factor_all 0.033
_cod_original_sg_symbol_H-M 'F 4/m m m'
_cod_database_code 1006047
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. 0.3611(1) 1. 0 d
Ni1 Ni2+ 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. 0.1735(3) 0.7 0 d
O3 O2- 16 ? 0.25 0.25 0.2416(5) 0.0378 0 d
O4 O2- 32 m -0.066(1) -0.066(1) 0.1751(1) 0.075 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.300
O2- -2.000
|
1006048.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006048
loop_
_publ_author_name
'Rodriguez-Carvajal, J'
'Fernandez-Diaz, M T'
'Martinez, J L'
_publ_section_title
;
Neutron diffraction study on structural and magnetic properties of
La~2~NiO~4~
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 3215
_journal_page_last 3234
_journal_paper_doi 10.1088/0953-8984/3/19/002
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'La2 (Ni O4.1)'
_chemical_formula_sum 'La2 Ni O4.1'
_chemical_name_systematic 'Lanthanum nickel oxide (2/1/4.1)'
_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 5.4897(3)
_cell_length_b 5.4897(3)
_cell_length_c 12.5708(7)
_cell_volume 378.8
_refine_ls_R_factor_all 0.043
_cod_original_sg_symbol_H-M 'F 4/m m m'
_cod_database_code 1006048
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. 0.3622(3) 1. 0 d
Ni1 Ni2+ 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. 0.1772(9) 0.8 0 d
O3 O2- 8 ? 0.25 0.25 0.25 0.05 0 d
O4 O2- 32 m -0.062(5) -0.062(5) 0.175(5) 0.05 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ni2+ 2.200
O2- -2.000
|
1006049.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006049
loop_
_publ_author_name
'Caldes, M T'
'Navarro, J M'
'Perez, F'
'Carrera, M'
'Fontcuberta, J'
'Casan-Pastor, N'
'Miravitlles, C'
'Obradors, X'
'Rodriguez-Carjaval, J'
'Gonzalez-Calbet, J M'
'Vallet-Regi, M'
'Garcia, A'
'Fuertes, A'
_publ_section_title
;
Electron microscopy, neutron diffraction and physical properties
ofBi~4~Sr~8~Cu~5~O~19+y~
;
_journal_coden_ASTM CMATEX
_journal_issue 5
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 844
_journal_page_last 852
_journal_paper_doi 10.1021/cm00017a020
_journal_volume 3
_journal_year 1991
_chemical_formula_structural 'Bi4 Sr7.86 Cu5 O19.06'
_chemical_formula_sum 'Bi4 Cu5 O19.06 Sr7.86'
_chemical_name_systematic
;
Bismuth strontium copper oxide (4/7.9/5/19.1)
;
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.3671(1)
_cell_length_b 33.9719(6)
_cell_length_c 24.0722(4)
_cell_volume 4389.1
_refine_ls_R_factor_all 0.014
_cod_database_code 1006049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
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
-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
-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
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 m 0. 0.2883(2) 0.1889(2) 1. 0 d
Bi2 Bi3+ 16 m 0. 0.1343(1) 0.1909(3) 1. 0 d
Sr1 Sr2+ 16 m 0. 0.2112(2) 0.0741(2) 1. 0 d
Sr2 Sr2+ 16 m 0. 0.0573(2) 0.0855(3) 0.930(16) 0 d
Sr3 Sr2+ 16 m 0. 0.3652(2) 0.0783(3) 1. 0 d
Sr4 Sr2+ 16 m 0. 0.4455(2) 0.1961(3) 1. 0 d
Cu1 Cu2+ 8 h 0. 0.4422(2) 0. 1. 0 d
Cu2 Cu2+ 8 h 0. 0.1339(2) 0. 1. 0 d
Cu3 Cu2+ 8 h 0. 0.2901(3) 0. 1. 0 d
Cu4 Cu2+ 8 i 0. 0.5 0.0833(3) 1. 0 d
Cu5 Cu2+ 8 i 0. 0. 0.1947(3) 1. 0 d
O1 O2- 16 m 0. 0.1351(2) 0.1047(3) 1. 0 d
O2 O2- 16 m 0.5 0.2093(2) 0.1026(3) 1. 0 d
O3 O2- 16 m 0. 0.0740(2) 0.1963(3) 1. 0 d
O4 O2- 16 m 0.5 0.0562(2) 0.0813(3) 0.842(18) 0 d
O5 O2- 32 p 0.3825(17) 0.2753(3) 0.1835(4) 0.5 0 d
O6 O2- 32 p 0.4018(16) 0.1329(3) 0.1845(4) 0.5 0 d
O7 O2- 16 o 0.235(2) 0.0932(3) 0. 0.620(16) 0 d
O8 O2- 16 o 0.2541(16) 0.1711(2) 0. 1. 0 d
O9 O2- 8 e 0.25 0.25 0. 1. 0 d
O10 O2- 16 n 0.2394(17) 0. 0.1392(4) 0.796(16) 0 d
O11 O2- 8 d 0.25 0. 0.25 1. 0 d
O12 O2- 8 g 0.3575 0. 0. 0.544(20) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.080
O2- -2.000
|
1006050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006050
loop_
_publ_author_name
'Caldes, M T'
'Navarro, J M'
'Fuertes, A'
'Obradors, X'
'Miravitlles, C'
'Rodriguez-Carvajal, J'
'Vallet, M'
'Gonzalez-Calbet, J'
_publ_section_title
;
High resolution neutron powder diffraction study of the tubular phase
Bi~4~Sr~8~Cu~5~O~19+x~
;
_journal_coden_ASTM MRSPDH
_journal_name_full
;
Materials Research Society Symposia Proceedings
;
_journal_page_first 133
_journal_page_last 138
_journal_paper_doi 10.1557/PROC-169-133
_journal_volume 169
_journal_year 1990
_chemical_formula_structural 'Bi4 Sr7.86 Cu5 O19.06'
_chemical_formula_sum 'Bi4 Cu5 O19.06 Sr7.86'
_chemical_name_systematic
;
Bismuth strontium copper oxide (4/7.9/5/19.1)
;
_space_group_IT_number 69
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 69
_symmetry_space_group_name_Hall '-F 2 2'
_symmetry_space_group_name_H-M 'F m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 3.671
_cell_length_b 33.9719
_cell_length_c 24.0722
_cell_volume 3002.1
_refine_ls_R_factor_all 0.014
_cod_database_code 1006050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
-x,-y,-z
-x,y,z
x,-y,z
x,y,-z
x,1/2+y,1/2+z
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
-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
-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
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 16 m 0. 0.2883(2) 0.1889(2) 1. 0 d
Bi2 Bi3+ 16 m 0. 0.1343(1) 0.1909(3) 1. 0 d
Sr1 Sr2+ 16 m 0. 0.2112(2) 0.0741(2) 1. 0 d
Sr2 Sr2+ 16 m 0. 0.0573(2) 0.0855(3) 0.930(16) 0 d
Sr3 Sr2+ 16 m 0. 0.3652(2) 0.0783(3) 1. 0 d
Sr4 Sr2+ 16 m 0. 0.4455(2) 0.1961(3) 1. 0 d
Cu1 Cu2+ 8 h 0. 0.4422(2) 0. 1. 0 d
Cu2 Cu2+ 8 h 0. 0.1339(2) 0. 1. 0 d
Cu3 Cu2+ 8 h 0. 0.2901(3) 0. 1. 0 d
Cu4 Cu2+ 8 i 0. 0.5 0.0833(3) 1. 0 d
Cu5 Cu2+ 8 i 0. 0. 0.1947(3) 1. 0 d
O1 O2- 16 m 0. 0.1351(2) 0.1047(3) 1. 0 d
O2 O2- 16 m 0.5 0.2093(2) 0.1026(3) 1. 0 d
O3 O2- 16 m 0. 0.0740(2) 0.1963(3) 1. 0 d
O4 O2- 16 m 0.5 0.0562(2) 0.0813(3) 0.842(18) 0 d
O5 O2- 32 p 0.3825(17) 0.2753(3) 0.1835(4) 0.5 0 d
O6 O2- 32 p 0.4018(16) 0.1329(3) 0.1845(4) 0.5 0 d
O7 O2- 16 o 0.2346(20) 0.0932(3) 0. 0.620(16) 0 d
O8 O2- 16 o 0.2541(16) 0.1711(2) 0. 1. 0 d
O9 O2- 8 e 0.25 0.25 0. 1. 0 d
O10 O2- 16 n 0.2394(17) 0. 0.1392(4) 0.796(16) 0 d
O11 O2- 8 d 0.25 0. 0.25 1. 0 d
O12 O2- 8 g 0.3575(30) 0. 0. 0.544(20) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sr2+ 2.000
Cu2+ 2.080
O2- -2.000
|
1006051.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006051
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Dy2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu Dy2 O5'
_chemical_name_systematic 'Didysprosium barium copper 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 12.2061(2)
_cell_length_b 5.6732(1)
_cell_length_c 7.1355(1)
_cell_volume 494.1
_refine_ls_R_factor_all 0.044
_cod_database_code 1006051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9049(4) 0.25 0.9291(7) 1. 0 d
Dy1 Dy3+ 4 c 0.2891(1) 0.25 0.1174(2) 1. 0 d
Dy2 Dy3+ 4 c 0.0744(2) 0.25 0.3969(2) 1. 0 d
Cu1 Cu2+ 4 c 0.6599(3) 0.25 0.7114(4) 1. 0 d
O1 O2- 8 d 0.4327(3) -0.0090(5) 0.1674(3) 1. 0 d
O2 O2- 8 d 0.2283(3) 0.5042(7) 0.3558(5) 1. 0 d
O3 O2- 4 c 0.1003(3) 0.25 0.0820(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Dy3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006052
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Ho2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu Ho2 O5'
_chemical_name_systematic 'Diholmium barium copper 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 12.1825(1)
_cell_length_b 5.6630(1)
_cell_length_c 7.1336(1)
_cell_volume 492.1
_refine_ls_R_factor_all 0.037
_cod_database_code 1006052
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9048(3) 0.25 0.9304(5) 1. 0 d
Ho1 Ho3+ 4 c 0.2884(2) 0.25 0.1162(3) 1. 0 d
Ho2 Ho3+ 4 c 0.0740(2) 0.25 0.3957(2) 1. 0 d
Cu1 Cu2+ 4 c 0.6595(2) 0.25 0.7130(3) 1. 0 d
O1 O2- 8 d 0.4328(2) -0.0073(4) 0.1660(2) 1. 0 d
O2 O2- 8 d 0.2278(1) 0.5040(5) 0.3562(3) 1. 0 d
O3 O2- 4 c 0.1004(2) 0.25 0.0806(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ho3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006053.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006053
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Y2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu O5 Y2'
_chemical_name_systematic 'Diyttrium barium copper 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 12.1792(2)
_cell_length_b 5.6590(1)
_cell_length_c 7.1325(1)
_cell_volume 491.6
_refine_ls_R_factor_all 0.041
_cod_database_code 1006053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9049(2) 0.25 0.9307(4) 1. 0 d
Y1 Y3+ 4 c 0.2885(1) 0.25 0.1157(3) 1. 0 d
Y2 Y3+ 4 c 0.0738(2) 0.25 0.3960(2) 1. 0 d
Cu1 Cu2+ 4 c 0.6589(2) 0.25 0.7132(3) 1. 0 d
O1 O2- 8 d 0.4326(1) -0.0067(3) 0.1661(2) 1. 0 d
O2 O2- 8 d 0.2278(1) 0.5045(4) 0.3565(2) 1. 0 d
O3 O2- 4 c 0.0997(2) 0.25 0.0802(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006054.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006054
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Er2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu Er2 O5'
_chemical_name_systematic 'Dierbium barium copper 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 12.1423(2)
_cell_length_b 5.6459(1)
_cell_length_c 7.1072(1)
_cell_volume 487.2
_refine_ls_R_factor_all 0.064
_cod_database_code 1006054
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9057(4) 0.25 0.9307(7) 1. 0 d
Er1 Er3+ 4 c 0.2885(2) 0.25 0.1171(4) 1. 0 d
Er2 Er3+ 4 c 0.0743(3) 0.25 0.3965(4) 1. 0 d
Cu1 Cu2+ 4 c 0.6599(3) 0.25 0.7123(4) 1. 0 d
O1 O2- 8 d 0.4333(2) -0.0076(6) 0.1661(3) 1. 0 d
O2 O2- 8 d 0.2283(2) 0.5024(7) 0.3571(4) 1. 0 d
O3 O2- 4 c 0.1008(3) 0.25 0.0832(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Er3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006055.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006055
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Tm2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu O5 Tm2'
_chemical_name_systematic 'Dithulium barium copper 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 12.1011(2)
_cell_length_b 5.6275(1)
_cell_length_c 7.0793(1)
_cell_volume 482.1
_refine_ls_R_factor_all 0.057
_cod_database_code 1006055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9045(3) 0.25 0.9298(5) 1. 0 d
Tm1 Tm3+ 4 c 0.2885(2) 0.25 0.1177(4) 1. 0 d
Tm2 Tm3+ 4 c 0.0738(2) 0.25 0.3969(3) 1. 0 d
Cu1 Cu2+ 4 c 0.6597(2) 0.25 0.7120(3) 1. 0 d
O1 O2- 8 d 0.4333(2) -0.0071(4) 0.1644(2) 1. 0 d
O2 O2- 8 d 0.2276(2) 0.5014(5) 0.3579(3) 1. 0 d
O3 O2- 4 c 0.1010(2) 0.25 0.0830(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Tm3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006056.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006056
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Yb2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu O5 Yb2'
_chemical_name_systematic 'Diytterbium barium copper 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 12.0652(1)
_cell_length_b 5.6152(1)
_cell_length_c 7.0569(1)
_cell_volume 478.1
_refine_ls_R_factor_all 0.029
_cod_database_code 1006056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9048(3) 0.25 0.9292(5) 1. 0 d
Yb1 Yb3+ 4 c 0.2884(1) 0.25 0.1176(2) 1. 0 d
Yb2 Yb3+ 4 c 0.0738(1) 0.25 0.3972(2) 1. 0 d
Cu1 Cu2+ 4 c 0.6594(2) 0.25 0.7126(3) 1. 0 d
O1 O2- 8 d 0.4329(2) -0.0065(4) 0.1649(2) 1. 0 d
O2 O2- 8 d 0.2279(2) 0.5025(4) 0.3594(3) 1. 0 d
O3 O2- 4 c 0.1011(2) 0.25 0.0847(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Yb3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006057.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006057
loop_
_publ_author_name
'Salinas-Sanchez, A'
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
'Saez-Puche, R'
'Martinez, J L'
_publ_section_title
;
Structural characterization of R~2~BaCuO~5~
(R=Y,Lu,Yb,Tm,Er,Ho,Dy,Gd,Eu and Sm) oxides by X-ray and neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 201
_journal_page_last 211
_journal_paper_doi 10.1016/0022-4596(92)90094-C
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Lu2 Ba Cu O5'
_chemical_formula_sum 'Ba Cu Lu2 O5'
_chemical_name_systematic 'Dilutetium barium copper 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 12.0342(2)
_cell_length_b 5.6003(1)
_cell_length_c 7.0395(1)
_cell_volume 474.4
_refine_ls_R_factor_all 0.041
_cod_database_code 1006057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9039(3) 0.25 0.9306(4) 1. 0 d
Lu1 Lu3+ 4 c 0.2887(2) 0.25 0.1183(3) 1. 0 d
Lu2 Lu3+ 4 c 0.0736(2) 0.25 0.3967(3) 1. 0 d
Cu1 Cu2+ 4 c 0.6594(2) 0.25 0.7130(3) 1. 0 d
O1 O2- 8 d 0.4332(1) -0.0056(4) 0.1638(2) 1. 0 d
O2 O2- 8 d 0.2274(1) 0.5015(4) 0.3595(3) 1. 0 d
O3 O2- 4 c 0.1011(2) 0.25 0.0850(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Lu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006058.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006058
loop_
_publ_author_name
'Fernandez-Diaz, M T'
'Martinez, J L'
'Rodriguez-Carvajal, J'
'Beille, J'
'Martinez, B'
'Obradors, X'
'Odier, P'
_publ_section_title 'Metamagnetism in single-crystal Pr2NiO4'
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 5834
_journal_page_last 5840
_journal_paper_doi 10.1103/PhysRevB.47.5834
_journal_volume 47
_journal_year 1993
_chemical_formula_structural 'Pr2 Ni O4'
_chemical_formula_sum 'Ni O4 Pr2'
_chemical_name_systematic 'Praseodymium nickel oxide'
_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 5.49(1)
_cell_length_b 5.49(1)
_cell_length_c 12.17(2)
_cell_volume 366.8
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'P 42/n c m Z'
_cod_database_code 1006058
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 -0.0129(2) -0.0129(2) 0.3634(1) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 e 0.25 0.25 -0.0281(1) 1. 0 d
O2 O2- 4 a 0.75 0.25 0. 1. 0 d
O3 O2- 8 i 0.0497(2) 0.0497(2) 0.17835(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006059.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006059
loop_
_publ_author_name
'Garcia-Matres, E'
'Rodriguez-Carvajal, J'
'Martinez, J L'
'Alonso, J A'
'Salinas-Sanchez, A'
'Saez-Puche, R'
_publ_section_title
;
Polymorphism in the oxides R~2~NaNiO~5~ (R= Tm, Yb, Lu)
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 915
_journal_page_last 921
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Tm2 Ba Ni O5'
_chemical_formula_sum 'Ba Ni O5 Tm2'
_chemical_name_systematic 'Dithulium barium nickel oxide'
_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 3.75124(4)
_cell_length_b 5.72140(8)
_cell_length_c 11.2456(1)
_cell_volume 241.4
_refine_ls_R_factor_all 0.0456
_cod_database_code 1006059
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
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Tm1 Tm3+ 4 j 0.5 0. 0.2033(1) 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2399(4) 0.1499(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Tm3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006060.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006060
loop_
_publ_author_name
'Garcia-Matres, E'
'Rodriguez-Carvajal, J'
'Martinez, J L'
'Alonso, J A'
'Salinas-Sanchez, A'
'Saez-Puche, R'
_publ_section_title
;
Polymorphism in the oxides R~2~NaNiO~5~ (R= Tm, Yb, Lu)
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 915
_journal_page_last 921
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Yb2 Ba Ni O5'
_chemical_formula_sum 'Ba Ni O5 Yb2'
_chemical_name_systematic 'Diytterbium barium nickel oxide'
_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 3.74482(4)
_cell_length_b 5.70668(8)
_cell_length_c 11.040(1)
_cell_volume 235.9
_refine_ls_R_factor_all 0.0233
_cod_database_code 1006060
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
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Yb1 Yb3+ 4 j 0.5 0. 0.20323(7) 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2393(3) 0.1504(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Yb3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006061.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006061
loop_
_publ_author_name
'Garcia-Matres, E'
'Rodriguez-Carvajal, J'
'Martinez, J L'
'Alonso, J A'
'Salinas-Sanchez, A'
'Saez-Puche, R'
_publ_section_title
;
Polymorphism in the oxides R~2~NaNiO~5~ (R= Tm, Yb, Lu)
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 915
_journal_page_last 921
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Tm2 Ba Ni O5'
_chemical_formula_sum 'Ba Ni O5 Tm2'
_chemical_name_systematic 'Dithulium barium nickel 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 12.2003(2)
_cell_length_b 5.6585(1)
_cell_length_c 6.9744(1)
_cell_volume 481.5
_refine_ls_R_factor_all 0.0335
_cod_database_code 1006061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9035(3) 0.25 0.9243 1. 0 d
Tm1 Tm3+ 4 c 0.2918(2) 0.25 0.1244(3) 1. 0 d
Tm2 Tm3+ 4 c 0.0755(2) 0.25 0.3997(3) 1. 0 d
Ni1 Ni2+ 4 c 0.6561 0.25 0.6953(2) 1. 0 d
O1 O2- 8 d 0.4356(1) -0.0042(4) 0.1703(2) 1. 0 d
O2 O2- 8 d 0.22539(1) 0.4989(4) 0.3641(3) 1. 0 d
O3 O2- 4 c 0.1033(2) 0.25 0.0765(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Tm3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006062.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006062
loop_
_publ_author_name
'Garcia-Matres, E'
'Rodriguez-Carvajal, J'
'Martinez, J L'
'Alonso, J A'
'Salinas-Sanchez, A'
'Saez-Puche, R'
_publ_section_title
;
Polymorphism in the oxides R~2~NaNiO~5~ (R= Tm, Yb, Lu)
;
_journal_coden_ASTM SSIOD3
_journal_name_full 'Solid State Ionics'
_journal_page_first 915
_journal_page_last 921
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Yb2 Ba Ni O5'
_chemical_formula_sum 'Ba Ni O5 Yb2'
_chemical_name_systematic 'Diytterbium barium nickel 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 12.1581(1)
_cell_length_b 5.6423(1)
_cell_length_c 6.9545(1)
_cell_volume 477.1
_refine_ls_R_factor_all 0.0267
_cod_database_code 1006062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.9036(3) 0.25 0.9244(5) 1. 0 d
Yb1 Yb3+ 4 c 0.2916(1) 0.25 0.1241(2) 1. 0 d
Yb2 Yb3+ 4 c 0.0743(1) 0.25 0.3998(2) 1. 0 d
Ni1 Ni2+ 4 c 0.6558(2) 0.25 0.6952(2) 1. 0 d
O1 O2- 8 d 0.4358(2) -0.0040(4) 0.1701(3) 1. 0 d
O2 O2- 8 d 0.2250(2) 0.4995(4) 0.3645(3) 1. 0 d
O3 O2- 4 c 0.1035(2) 0.25 0.0766(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Yb3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006063.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006063
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
;
_journal_name_full 'Solid State Ionics'
_journal_page_first 429
_journal_page_last 436
_journal_volume 63
_journal_year 1993
_chemical_formula_structural 'Mg1.55 Fe1.6 O4'
_chemical_formula_sum 'Fe1.6 Mg1.55 O4'
_chemical_name_mineral Magnesioferrite
_chemical_name_systematic 'Magnesium iron oxide (1.6/1.6/4)'
_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 8.3978(6)
_cell_length_b 8.3978(6)
_cell_length_c 8.3978(6)
_cell_volume 592.2
_database_code_amcsd 0015512
_exptl_crystal_density_diffrn 4.285
_refine_ls_R_factor_all 0.078
_cod_original_sg_symbol_H-M 'F d -3 m S'
_cod_database_code 1006063
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
Mg1 Mg2+ 8 a 0. 0. 0. 0.29(1) 0 d
Fe1 Fe3+ 8 a 0. 0. 0. 0.71(1) 0 d
Mg2 Mg2+ 16 d 0.625 0.625 0.625 0.555(1) 0 d
Fe2 Fe3+ 16 d 0.625 0.625 0.625 0.445(1) 0 d
Mg3 Mg2+ 16 c 0.125 0.125 0.125 0.075(1) 0 d
O1 O2- 32 e 0.3791(6) 0.3791(6) 0.3791(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
Fe3+ 3.150
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015512
|
1006064.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006064
loop_
_publ_author_name
'Garcia-Matres, E'
'Rodriguez-Carvajal, J'
'Martinez, J L'
_publ_section_title 'Magnetic stucture of Ho~2~BaNiO~5~'
_journal_coden_ASTM SSCOA4
_journal_issue 7
_journal_name_full 'Solid State Communications'
_journal_page_first 553
_journal_page_last 559
_journal_paper_doi 10.1016/0038-1098(93)90306-8
_journal_volume 85
_journal_year 1993
_chemical_formula_structural 'Ho2 Ba Ni O5'
_chemical_formula_sum 'Ba Ho2 Ni O5'
_chemical_name_systematic 'Diholmium barium nickel oxide'
_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 3.75453(7)
_cell_length_b 5.7319(4)
_cell_length_c 11.2715(4)
_cell_volume 242.6
_refine_ls_R_factor_all 0.0129
_cod_database_code 1006064
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
Ho1 Ho3+ 4 j 0.5 0. 0.2025(4) 1. 0 d
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2414(16) 0.1495(6) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
Ba2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1006065.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006065
loop_
_publ_author_name
'Cabanas, M V'
'Gonzalez-Calbet, J M'
'Rodriguez-Carvajal, J'
'Vallet-Regi, M'
_publ_section_title
;
The solid solution BaFe~12-2x~Co~x~Ti~x~O~19~ (0<x<6): cationic
distribution by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 229
_journal_page_last 237
_journal_paper_doi 10.1006/jssc.1994.1222
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Ba (Fe3.84 Co4.1 Ti4.06) O19'
_chemical_formula_sum 'Ba Co4.1 Fe3.84 O19 Ti4.06'
_chemical_name_systematic
;
Barium iron cobalt titanium oxide (1/3.8/4.1/4.1/19)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.9062(3)
_cell_length_b 5.9062(3)
_cell_length_c 23.342(3)
_cell_volume 705.2
_refine_ls_R_factor_all 0.048
_cod_database_code 1006065
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 0.48(1) 0 d
Ti1 Ti4+ 2 a 0. 0. 0. 0.52(1) 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 0.0250(4) 0.16(1) 0 d
Co1 Co2+ 4 f 0.3333 0.6667 0.0250(4) 0.84(1) 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.189(2) 0.24(7) 0 d
Co2 Co2+ 4 f 0.3333 0.6667 0.189(2) 0.10(5) 0 d
Ti2 Ti4+ 4 f 0.3333 0.6667 0.189(2) 0.66(2) 0 d
Fe4 Fe3+ 4 e 0. 0. 0.2607(3) 0.23(1) 0 d
Co3 Co2+ 4 e 0. 0. 0.2607(3) 0.27(1) 0 d
Fe5 Fe3+ 12 k 0.167(1) 0.334(2) 0.8942(2) 0.35(4) 0 d
Co4 Co2+ 12 k 0.167(1) 0.334(2) 0.8942(2) 0.28(2) 0 d
Ti3 Ti4+ 12 k 0.167(1) 0.334(2) 0.8942(2) 0.37(1) 0 d
O1 O2- 4 e 0. 0. 0.1512(2) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0581(3) 1. 0 d
O3 O2- 6 h 0.1870(9) 0.3740(18) 0.25 1. 0 d
O4 O2- 12 k 0.1517(5) 0.3034(10) 0.0529(1) 1. 0 d
O5 O2- 12 k 0.500(1) .000(2) 0.1507(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Ti4+ 4.000
Co2+ 2.000
O2- -2.000
|
1006066.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006066
loop_
_publ_author_name
'Cabanas, M V'
'Gonzalez-Calbet, J M'
'Rodriguez-Carvajal, J'
'Vallet-Regi, M'
_publ_section_title
;
The solid solution BaFe~12-2x~Co~x~Ti~x~O~19~ (0<x<6): cationic
distribution by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 229
_journal_page_last 237
_journal_paper_doi 10.1006/jssc.1994.1222
_journal_volume 111
_journal_year 1994
_chemical_formula_structural 'Ba (Co6.01 Ti5.99) O19'
_chemical_formula_sum 'Ba Co6.01 O19 Ti5.99'
_chemical_name_systematic 'Barium cobalt titanium oxide (1/6/6/19)'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.9174(8)
_cell_length_b 5.9174(8)
_cell_length_c 23.368(6)
_cell_volume 708.6
_refine_ls_R_factor_all 0.048
_cod_database_code 1006066
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 d 0.6667 0.3333 0.25 1. 0 d
Co1 Co2+ 2 a 0. 0. 0. 0.17(2) 0 d
Ti1 Ti4+ 2 a 0. 0. 0. 0.83(2) 0 d
Co2 Co2+ 4 f 0.3333 0.6667 0.0251(5) 1. 0 d
Co3 Co2+ 4 f 0.3333 0.6667 0.1912(5) 0.17(2) 0 d
Ti2 Ti4+ 4 f 0.3333 0.6667 0.1912(5) 0.83(2) 0 d
Co4 Co2+ 4 e 0. 0. 0.2540(23) 0.40(1) 0 d
Ti3 Ti4+ 4 e 0. 0. 0.2540(23) 0.10(1) 0 d
Co5 Co2+ 12 k 0.173(4) 0.346(8) 0.8918(6) 0.450(5) 0 d
Ti4 Ti4+ 12 k 0.173(4) 0.346(8) 0.8918(6) 0.550(5) 0 d
O1 O2- 4 e 0. 0. 0.1508(2) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0581(2) 1. 0 d
O3 O2- 6 h 0.1873(8) 0.3746(16) 0.25 1. 0 d
O4 O2- 12 k 0.1498(5) 0.2996(10) 0.0524(1) 1. 0 d
O5 O2- 12 k 0.5000(8) .0000(16) 0.1506(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1006067.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006067
loop_
_publ_author_name
'Rojas, R M'
'Herrero, P'
'Garcia Chain, P J'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural study of the rhombohedral fluorite-related R~III~ phase U~1-
y~La~y~O~2+x~, 0.56<y<0.67
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 322
_journal_page_last 328
_journal_paper_doi 10.1006/jssc.1994.1312
_journal_volume 112
_journal_year 1994
_chemical_formula_structural 'La1.2 U0.8 O4'
_chemical_formula_sum 'La1.2 O4 U0.8'
_chemical_name_systematic
;
Lanthanum uranium oxide (1.2/0.8/4) - R~III~
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 3.94275(5)
_cell_length_b 3.94275(5)
_cell_length_c 18.87889(30)
_cell_volume 254.2
_refine_ls_R_factor_all 0.037
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'La1.2 O4 U.8'
_cod_database_code 1006067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 3 a 0. 0. 0. 1. 0 d
La2 La3+ 3 b 0. 0. 0.5 0.2 0 d
U1 U6+ 3 b 0. 0. 0.5 0.8 0 d
O1 O2- 6 c 0. 0. 0.1334(6) 1. 0 d
O2 O2- 6 c 0. 0. 0.3847(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
U6+ 5.500
O2- -2.000
|
1006068.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006068
loop_
_publ_author_name
'Alonso, J A'
'Rasines, I'
'Rodriguez-Carvajal, J'
'Torrance, J B'
_publ_section_title
;
Hole and electron doping of R~2~BaNiO~5~ (R=rare earths)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 231
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1994.1098
_journal_volume 109
_journal_year 1994
_chemical_formula_structural '(Er1.78 Ca0.22) Ba Ni O5'
_chemical_formula_sum 'Ba Ca0.22 Er1.78 Ni O5'
_chemical_name_systematic
;
Erbium calcium barium nickel oxide (1.8/0.2/1/1/5)
;
_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 3.7423(2)
_cell_length_b 5.7416(3)
_cell_length_c 11.2729(7)
_cell_volume 242.2
_refine_ls_R_factor_all 0.0324
_cod_original_formula_sum 'Ba Ca.22 Er1.78 Ni O5'
_cod_database_code 1006068
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
Ca1 Ca2+ 4 j 0.5 0. 0.2038(1) 0.112(24) 0 d
Er1 Er3+ 4 j 0.5 0. 0.2038(1) 0.888 0 d
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2397(3) 0.1481(1) 1. 0 d
O2 O2- 2 a 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Er3+ 3.000
Ba2+ 2.000
Ni2+ 2.220
O2- -2.000
|
1006069.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006069
loop_
_publ_author_name
'Alonso, J A'
'Rasines, I'
'Rodriguez-Carvajal, J'
'Torrance, J B'
_publ_section_title
;
Hole and electron doping of R~2~BaNiO~5~ (R=rare earths)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 231
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1994.1098
_journal_volume 109
_journal_year 1994
_chemical_formula_structural '(Er1.64 Ca0.36) Ba Ni O5'
_chemical_formula_sum 'Ba Ca0.36 Er1.64 Ni O5'
_chemical_name_systematic
;
Erbium calcium barium nickel oxide (1.6/0.4/1/1/5)
;
_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 3.7342(2)
_cell_length_b 5.7486(3)
_cell_length_c 11.2625(8)
_cell_volume 241.8
_refine_ls_R_factor_all 0.0281
_cod_original_formula_sum 'Ba Ca.36 Er1.64 Ni O5'
_cod_database_code 1006069
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
Ca1 Ca2+ 4 j 0.5 0. 0.2041(1) 0.180(24) 0 d
Er1 Er3+ 4 j 0.5 0. 0.2041(1) 0.82 0 d
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2394(3) 0.1472(1) 1. 0 d
O2 O2- 2 a 0.5 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Er3+ 3.000
Ba2+ 2.000
Ni2+ 2.360
O2- -2.000
|
1006070.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006070
loop_
_publ_author_name
'Alonso, J A'
'Rasines, I'
'Rodriguez-Carvajal, J'
'Torrance, J B'
_publ_section_title
;
Hole and electron doping of R~2~BaNiO~5~ (R=rare earths)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 231
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1994.1098
_journal_volume 109
_journal_year 1994
_chemical_formula_structural '(Er1.81 Ca0.19) Ba Ni O4.76'
_chemical_formula_sum 'Ba Ca0.19 Er1.81 Ni O4.76'
_chemical_name_systematic
;
Erbium calcium barium nickel oxide (1.8/0.2/1/1/4.8)
;
_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 3.7106(2)
_cell_length_b 5.7461(4)
_cell_length_c 11.3007(8)
_cell_volume 240.9
_refine_ls_R_factor_all 0.0091
_cod_original_formula_sum 'Ba Ca.19 Er1.81 Ni O4.76'
_cod_database_code 1006070
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
Ca1 Ca2+ 4 j 0.5 0. 0.2047(2) 0.095 0 d
Er1 Er3+ 4 j 0.5 0. 0.2047(2) 0.905 0 d
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2408(6) 0.1487(2) 1. 0 d
O2 O2- 2 a 0.5 0. 0. 0.76(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Er3+ 2.850
Ba2+ 2.000
Ni2+ 2.000
O2- -2.000
|
1006071.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006071
loop_
_publ_author_name
'Alonso, J A'
'Rasines, I'
'Rodriguez-Carvajal, J'
'Torrance, J B'
_publ_section_title
;
Hole and electron doping of R~2~BaNiO~5~ (R=rare earths)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 231
_journal_page_last 240
_journal_paper_doi 10.1006/jssc.1994.1098
_journal_volume 109
_journal_year 1994
_chemical_formula_structural '(Er1.66 Ca0.34) Ba Ni O4.58'
_chemical_formula_sum 'Ba Ca0.34 Er1.66 Ni O4.58'
_chemical_name_systematic
;
Erbium calcium barium nickel oxide (1.7/0.3/1/1/4.6)
;
_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 2
_cell_length_a 3.6876(3)
_cell_length_b 5.7467(4)
_cell_length_c 11.3012(8)
_cell_volume 239.5
_refine_ls_R_factor_all 0.0117
_cod_original_formula_sum 'Ba Ca.34 Er1.66 Ni O4.58'
_cod_database_code 1006071
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
Ca1 Ca2+ 4 j 0.5 0. 0.2049(2) 0.17 0 d
Er1 Er3+ 4 j 0.5 0. 0.2049(2) 0.83 0 d
Ba1 Ba2+ 2 c 0.5 0.5 0. 1. 0 d
Ni1 Ni2+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 8 l 0. 0.2405(6) 0.1476(2) 0.99(1) 0 d
O2 O2- 2 a 0.5 0. 0. 0.62(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Er3+ 3.000
Ba2+ 2.000
Ni2+ 1.500
O2- -2.000
|
1006072.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006072
loop_
_publ_author_name
'Sapina, F'
'Rodriguez-Carvajal, J'
'Sanchis, M J'
'Ibanez, R'
'Beltran, A'
'Beltran, D'
_publ_section_title 'Crystal and magnetic structure of Li2 Cu O2'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 779
_journal_page_last 784
_journal_paper_doi 10.1016/0038-1098(90)90934-4
_journal_volume 74
_journal_year 1990
_chemical_formula_structural 'Li2 Cu O2'
_chemical_formula_sum 'Cu Li2 O2'
_chemical_name_systematic 'Dilithium copper oxide'
_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 3.65447(5)
_cell_length_b 2.86022(3)
_cell_length_c 9.3774(1)
_cell_volume 98.0
_refine_ls_R_factor_all 0.0313
_cod_database_code 1006072
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
Li1 Li1+ 4 j 0.5 0. 0.2869(3) 1. 0 d
Cu1 Cu2+ 2 b 0. 0.5 0.5 1. 0 d
O1 O2- 4 i 0. 0. 0.3577(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
O2- -2.000
|
1006073.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006073
loop_
_publ_author_name
'Sapina, F'
'Rodriguez-Carvajal, J'
'Sanchis, M J'
'Ibanez, R'
'Beltran, A'
'Beltran, D'
_publ_section_title 'Crystal and magnetic structure of Li2 Cu O2'
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 779
_journal_page_last 784
_journal_paper_doi 10.1016/0038-1098(90)90934-4
_journal_volume 74
_journal_year 1990
_chemical_formula_structural 'Li2 Cu O2'
_chemical_formula_sum 'Cu Li2 O2'
_chemical_name_systematic 'Dilithium copper oxide'
_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 3.66153(5)
_cell_length_b 2.86277(2)
_cell_length_c 9.39258(9)
_cell_volume 98.5
_refine_ls_R_factor_all 0.0349
_cod_database_code 1006073
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
Li1 Li1+ 4 j 0.5 0. 0.2869(3) 1. 0 d
Cu1 Cu2+ 2 b 0. 0.5 0.5 1. 0 d
O1 O2- 4 i 0. 0. 0.3578(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
O2- -2.000
|
1006074.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006074
loop_
_publ_author_name
'Gomez-Romero, P'
'Palacin, M R'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Crystal structure refinement of the layered copper-titanium perovskites
Ln2 Ba2 Cu2 Ti2 O11 (Ln=La, Nd) from neutron powder diffraction data
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2118
_journal_page_last 2122
_journal_paper_doi 10.1021/cm00047a036
_journal_volume 6
_journal_year 1994
_chemical_formula_structural 'La2 Ba2 Cu2 Ti2 O11'
_chemical_formula_sum 'Ba2 Cu2 La2 O11 Ti2'
_chemical_name_systematic
;
Dilanthanum dibarium dicopper dititanium oxide
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.9367(3)
_cell_length_b 3.9367(3)
_cell_length_c 15.805(2)
_cell_volume 244.9
_refine_ls_R_factor_all 0.068
_cod_database_code 1006074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 1 c 0.5 0.5 0. 0.64(1) 0 d
Ba1 Ba2+ 1 d 0.5 0.5 0.5 0.36(1) 0 d
Ba2 Ba2+ 2 h 0.5 0.5 0.2329(14) 0.64(1) 0 d
La2 La3+ 2 h 0.5 0.5 0.7329(14) 0.36(1) 0 d
La3 La3+ 1 d 0.5 0.5 0.5 0.64(1) 0 d
Ba3 Ba2+ 1 c 0.5 0.5 0. 0.36(1) 0 d
Cu1 Cu2+ 2 g 0. 0. 0.113(4) 0.64(1) 0 d
Cu2 Cu2+ 2 g 0. 0. 0.613(4) 0.36(1) 0 d
Ti1 Ti4+ 2 g 0. 0. 0.387(9) 0.64(1) 0 d
Ti2 Ti4+ 2 g 0. 0. 0.887(9) 0.36(1) 0 d
O1 O2- 1 b 0. 0. 0.5 0.64(1) 0 d
O2 O2- 1 a 0. 0. 0. 0.36(1) 0 d
O3 O2- 4 i 0.5 0. 0.3716(13) 0.6375(25) 0 d
O4 O2- 4 i 0.5 0. 0.8716(13) 0.3625(25) 0 d
O5 O2- 2 g 0. 0. 0.2688(16) 0.64(1) 0 d
O6 O2- 2 g 0. 0. 0.7688(16) 0.36(1) 0 d
O7 O2- 4 i 0.5 0. 0.1039(15) 0.6375(25) 0 d
O8 O2- 4 i 0.5 0. 0.6039(15) 0.3625(25) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1006075.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006075
loop_
_publ_author_name
'Gomez-Romero, P'
'Palacin, M R'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Crystal structure refinement of the layered copper-titanium perovskites
Ln2 Ba2 Cu2 Ti2 O11 (Ln=La, Nd) from neutron powder diffraction data
;
_journal_coden_ASTM CMATEX
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 2118
_journal_page_last 2122
_journal_paper_doi 10.1021/cm00047a036
_journal_volume 6
_journal_year 1994
_chemical_formula_structural 'Nd2 Ba2 Cu2 Ti2 O11'
_chemical_formula_sum 'Ba2 Cu2 Nd2 O11 Ti2'
_chemical_name_systematic
;
Dineodymium dibarium dicopper dititanium oxide
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.91275(6)
_cell_length_b 3.91275(6)
_cell_length_c 15.7614(3)
_cell_volume 241.3
_refine_ls_R_factor_all 0.026
_cod_database_code 1006075
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nd1 Nd3+ 1 c 0.5 0.5 0. 1. 0 d
Ba1 Ba2+ 2 h 0.5 0.5 0.2357(3) 1. 0 d
Nd2 Nd3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 2 g 0. 0. 0.1084(2) 1. 0 d
Ti1 Ti4+ 2 g 0. 0. 0.3701(7) 1. 0 d
O1 O2- 1 b 0. 0. 0.5 1. 0 d
O2 O2- 4 i 0.5 0. 0.3841(2) 1. 0 d
O3 O2- 2 g 0. 0. 0.2554(3) 1. 0 d
O4 O2- 4 i 0.5 0. 0.0974(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ba2+ 2.000
Cu2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1006076.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006076
loop_
_publ_author_name
'Sinclair, D C'
'Aranda, M A G'
'Attfield, P'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Cation distribution and composition of the Tl-2223 superconductor from
combined powder neutron and resonant X-ray diffraction
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 307
_journal_page_last 316
_journal_paper_doi 10.1016/0921-4534(94)90728-5
_journal_volume 225
_journal_year 1994
_chemical_formula_structural
;
(Tl1.72 Cu0.276) Ba2 (Ca1.856 Tl0.144) Cu3 O10
;
_chemical_formula_sum 'Ba2 Ca1.856 Cu3.276 O10 Tl1.864'
_chemical_name_systematic
;
Thallium barium calcium copper oxide (2/2/2/3/10)
;
_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 3.85174(4)
_cell_length_b 3.85174(4)
_cell_length_c 35.65889(40)
_cell_volume 529.0
_refine_ls_R_factor_all 0.037
_cod_database_code 1006076
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
Tl1 Tl3+ 16 m 0.5276(6) 0.5276(6) 0.22079(4) 0.215(1) 0 d
Cu1 Cu2+ 4 e 0.5 0.5 0.2145(8) 0.138 0 d
Ba1 Ba2+ 4 e 0. 0. 0.14530(2) 1. 0 d
Ca1 Ca2+ 4 e 0. 0. 0.04677(6) 0.928(1) 0 d
Tl2 Tl3+ 4 e 0. 0. 0.04677(5) 0.072(1) 0 d
Cu2 Cu2+ 2 b 0.5 0.5 0. 1. 0 d
Cu3 Cu2+ 4 e 0.5 0.5 0.08879(5) 1. 0 d
O1 O2- 4 c 0.5 0. 0. 1. 0 d
O2 O2- 8 g 0.5 0. 0.0885(1) 1. 0 d
O3 O2- 4 e 0.5 0.5 0.1640(1) 1. 0 d
O4 O2- 16 m 0.0819(15) 0.0819(15) 0.2244(2) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl3+ 3.000
Cu2+ 2.044
Ba2+ 2.000
Ca2+ 2.000
O2- -2.000
|
1006077.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006077
loop_
_publ_author_name
'Latroche, M'
'Rodriguez-Carvajal, J'
'Percheron-Guegan, A'
'Bouree-Vigneron, F'
_publ_section_title
;
Structural studies of La Ni4 Co D6.11 and La Ni3.55 Mn0.4 Al0.3 Co0.75
D5.57 by means of neutron powder diffraction
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 64
_journal_page_last 72
_journal_paper_doi 10.1016/0925-8388(94)01366-7
_journal_volume 218
_journal_year 1995
_chemical_formula_structural 'La (Ni4 Co) D6.12'
_chemical_formula_sum 'Co D6.12 La Ni4'
_chemical_name_systematic
;
Lanthanum nickel cobalt deuteride (1/4/1/6.1)
;
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.390(1)
_cell_length_b 5.390(1)
_cell_length_c 8.503(1)
_cell_volume 213.9
_refine_ls_R_factor_all 0.018
_cod_original_formula_sum 'D6.12 Co La Ni4'
_cod_database_code 1006077
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 2 a 0. 0. 0.0094(9) 1. 0 d
Ni1 Ni0 2 b 0.3333 0.6667 -0.0055(14) 0.875 0 d
Co1 Co0 2 b 0.3333 0.6667 -0.0055(14) 0.125 0 d
Ni2 Ni0 2 b 0.3333 0.6667 0.4965(14) 0.875 0 d
Co2 Co0 2 b 0.3333 0.6667 0.4965(14) 0.125 0 d
Ni3 Ni0 6 c 0.4990(8) 0.5010(8) 0.25 0.75 0 d
Co3 Co0 6 c 0.4990(8) 0.5010(8) 0.25 0.25 0 d
D1 D0 2 b 0.3333 0.6667 0.8076(13) 0.32(3) 0 d
D2 D0 2 b 0.3333 0.6667 0.3076(13) 0.31(2) 0 d
D3 D0 6 c 0.1465(15) 0.293(3) 0.25 0.46(2) 0 d
D4 D0 6 c 0.1465(15) 0.293(3) 0.75 0.1633(133) 0 d
D5 D0 6 c 0.1779(19) 0.3558(38) 0.3165(18) 0.16(2) 0 d
D6 D0 6 c 0.1779(19) 0.3558(38) 0.8165(18) 0.17(2) 0 d
D7 D0 12 d 0.4683(14) 0. 0.0540(3) 0.4383(133) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
Co0 0.000
D0 0.000
|
1006078.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006078
loop_
_publ_author_name
'Latroche, M'
'Rodriguez-Carvajal, J'
'Percheron-Guegan, A'
'Bouree-Vigneron, F'
_publ_section_title
;
Structural studies of La Ni4 Co D6.11 and La Ni3.55 Mn0.4 Al0.3 Co0.75
D5.57 by means of neutron powder diffraction
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 64
_journal_page_last 72
_journal_paper_doi 10.1016/0925-8388(94)01366-7
_journal_volume 218
_journal_year 1995
_chemical_formula_structural
;
La (Ni1.736 Mn0.073 Co0.188) (Ni1.812 Mn0.327 Al0.3 Co0.561) D5.56
;
_chemical_formula_sum 'Al0.3 Co0.749 D5.56 La Mn0.4 Ni3.548'
_chemical_name_systematic
;
Lanthanum nickel manganese aluminium cobalt deuteride
(1/3.6/0.4/0.3/0.8/5.6)
;
_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 5.383(1)
_cell_length_b 5.383(1)
_cell_length_c 4.277(1)
_cell_volume 107.3
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'D5.56 Al.3 Co.749 La Mn.4 Ni3.548'
_cod_database_code 1006078
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 1 a 0. 0. 0. 1. 0 d
Ni1 Ni0 2 c 0.3333 0.6667 0. 0.868(3) 0 d
Mn1 Mn0 2 c 0.3333 0.6667 0. 0.0365(75) 0 d
Co1 Co0 2 c 0.3333 0.6667 0. 0.094(12) 0 d
Ni2 Ni0 3 g 0.5 0. 0.5 0.604(2) 0 d
Mn2 Mn0 3 g 0.5 0. 0.5 0.109(5) 0 d
Al1 Al0 3 g 0.5 0. 0.5 0.100(13) 0 d
Co2 Co0 3 g 0.5 0. 0.5 0.187(8) 0 d
D1 D0 4 h 0.3333 0.6667 0.3759(64) 0.0567(37) 0 d
D2 D0 6 m 0.1362(9) 0.2724(18) 0.5 0.3263(51) 0 d
D3 D0 12 o 0.2234(35) 0.4468(70) 0.3169(53) 0.0593(27) 0 d
D4 D0 12 n 0.4642(14) 0. 0.1004(8) 0.2216(25) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
Ni0 0.000
Mn0 0.000
Co0 0.000
Al0 0.000
D0 0.000
|
1006079.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006079
loop_
_publ_author_name
'Rubin, J'
'Palacios, E'
'Bartolome, J'
'Rodriguez-Carvajal, J'
_publ_section_title
;
A single-crystal neutron diffraction study of N H4 Mn F3
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 563
_journal_page_last 575
_journal_paper_doi 10.1088/0953-8984/7/3/011
_journal_volume 7
_journal_year 1995
_chemical_formula_structural '(N H4) (Mn F3)'
_chemical_formula_sum 'F3 H4 Mn N'
_chemical_name_systematic 'Ammonium trifluoromanganate(II)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.2364(4)
_cell_length_b 4.2364(4)
_cell_length_c 4.2364(4)
_cell_volume 76.0
_refine_ls_R_factor_all 0.048
_cod_original_formula_sum 'H4 F3 Mn N'
_cod_database_code 1006079
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mn1 0.00652(17) 0. 0. 0.00652(17) 0. 0.00652(17)
F1 0.00615(28) 0. 0. 0.02589(28) 0. 0.02589(28)
N1 0.01452(14) 0. 0. 0.01452(14) 0. 0.01452(14)
H1 0.03928(9) 0. 0. 0.04825(60) -0.01849(47) 0.04007(38)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 1 a 0. 0. 0. 1. 0 d
F1 F1- 3 d 0.5 0. 0. 1. 0 d
N1 N3- 1 b 0.5 0.5 0.5 1. 4 d
H1 H1+ 24 l 0.5 0.68692(45) 0.63895(46) 0.1667 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
F1- -1.000
N3- -3.000
H1+ 1.000
|
1006080.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006080
loop_
_publ_author_name
'Rubin, J'
'Palacios, E'
'Bartolome, J'
'Rodriguez-Carvajal, J'
_publ_section_title
;
A single-crystal neutron diffraction study of N H4 Mn F3
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 563
_journal_page_last 575
_journal_paper_doi 10.1088/0953-8984/7/3/011
_journal_volume 7
_journal_year 1995
_chemical_formula_structural '(N H4) (Mn F3)'
_chemical_formula_sum 'F3 H4 Mn N'
_chemical_name_systematic 'Ammonium trifluoromanganate(II)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.2364(4)
_cell_length_b 4.2364(4)
_cell_length_c 4.2364(4)
_cell_volume 76.0
_refine_ls_R_factor_all 0.055
_cod_original_formula_sum 'H4 F3 Mn N'
_cod_database_code 1006080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mn1 0.00613(75) 0. 0. 0.00613(75) 0. 0.00613(75)
F1 0.0064(12) 0. 0. 0.02461(11) 0. 0.02461(11)
N1 0.01566(60) 0. 0. 0.01566(60) 0. 0.01566(60)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 1 a 0. 0. 0. 1. 0 d
F1 F1- 3 d 0.5 0. 0. 1. 0 d
N1 N3- 1 b 0.5 0.5 0.5 1. 4 d
H1 H1+ 48 n -1. -1. -1. 0.0833 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
F1- -1.000
N3- -3.000
H1+ 1.000
|
1006081.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006081
loop_
_publ_author_name
'Rubin, J'
'Palacios, E'
'Bartolome, J'
'Rodriguez-Carvajal, J'
_publ_section_title
;
A single-crystal neutron diffraction study of N H4 Mn F3
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 563
_journal_page_last 575
_journal_paper_doi 10.1088/0953-8984/7/3/011
_journal_volume 7
_journal_year 1995
_chemical_formula_structural '(N H4) (Mn F3)'
_chemical_formula_sum 'F3 H4 Mn N'
_chemical_name_systematic 'Ammonium trifluoromanganate(II)'
_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 5.952(1)
_cell_length_b 8.543(1)
_cell_length_c 5.949(1)
_cell_volume 302.5
_refine_ls_R_factor_all 0.071
_cod_original_formula_sum 'H4 F3 Mn N'
_cod_database_code 1006081
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
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 c 0.5 0.25 0. 1. 4 d
F1 F1- 8 d 0.2718(16) 0.0069(18) 0.7692(22) 1. 0 d
F2 F1- 4 c -0.0152(37) 0.25 0.0210(29) 1. 0 d
H1 H1+ 4 c -0.0365(38) 0.25 0.3405(49) 0.9625(550) 0 d
H2 H1+ 4 c -0.0075 0.25 0.6722 0.050(45) 0 d
H3 H1+ 4 c 0.1691(61) 0.25 0.5138(67) 1.012(58) 0 d
H4 H1+ 8 d -0.0878 0.3355 0.412 0.050(337) 0 d
H5 H1+ 8 d -0.0644(29) 0.3551(18) 0.5771(22) 0.9625(550) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
N3- -3.050
F1- -1.000
H1+ 1.000
|
1006082.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006082
loop_
_publ_author_name
'Rubin, J'
'Palacios, E'
'Bartolome, J'
'Rodriguez-Carvajal, J'
_publ_section_title
;
A single-crystal neutron diffraction study of N H4 Mn F3
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 563
_journal_page_last 575
_journal_paper_doi 10.1088/0953-8984/7/3/011
_journal_volume 7
_journal_year 1995
_chemical_formula_structural '(N H4) (Mn F3)'
_chemical_formula_sum 'F3 H4 Mn N'
_chemical_name_systematic 'Ammonium trifluoromanganate(II)'
_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 5.952(1)
_cell_length_b 8.543(1)
_cell_length_c 5.949(1)
_cell_volume 302.5
_refine_ls_R_factor_all 0.074
_cod_original_formula_sum 'H4 F3 Mn N'
_cod_database_code 1006082
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
Mn1 Mn2+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 c 0.5 0.25 0. 1. 4 d
F1 F1- 8 d 0.2720(17) 0.0084(18) 0.7675(20) 1. 0 d
F2 F1- 4 c -0.0114(45) 0.25 0.0096(37) 1. 0 d
H1 H1+ 4 c -0.0442(37) 0.25 0.3348(47) 1.040(67) 0 d
H2 H1+ 4 c 0.1656(71) 0.25 0.5284(75) 1.037(67) 0 d
H3 H1+ 8 d -0.0651(29) 0.3555(23) 0.5770(21) 0.980(61) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
N3- -3.037
F1- -1.000
H1+ 1.000
|
1006083.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006083
loop_
_publ_author_name
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1006/jssc.1995.1141
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Ho2 Cu2 O5'
_chemical_formula_sum 'Cu2 Ho2 O5'
_chemical_name_systematic 'Diholmium dicopper oxide'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.8096(2)
_cell_length_b 3.4962(1)
_cell_length_c 12.4735(2)
_cell_volume 471.4
_refine_ls_R_factor_all 0.06
_cod_database_code 1006083
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+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
Ho1 Ho3+ 4 a 0.208(1) 0.227(1) 0. 1. 0 d
Ho2 Ho3+ 4 a 0.0424(8) 0.226(1) 0.3303(3) 1. 0 d
Cu1 Cu2+ 4 a 0.9902(5) 0.662(2) 0.115(1) 1. 0 d
Cu2 Cu2+ 4 a 0.2610(5) 0.664(2) 0.217(1) 1. 0 d
O1 O2- 4 a 0.173(1) 0.726(2) 0.359(1) 1. 0 d
O2 O2- 4 a 0.324(1) 0.712(1) 0.066(1) 1. 0 d
O3 O2- 4 a 0.124(1) 0.320(2) 0.169(1) 1. 0 d
O4 O2- 4 a 0.427(1) 0.776(2) 0.263(1) 1. 0 d
O5 O2- 4 a 0.426(1) 0.230(2) 0.479(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006084.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006084
loop_
_publ_author_name
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1006/jssc.1995.1141
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Y2 Cu2 O5'
_chemical_formula_sum 'Cu2 O5 Y2'
_chemical_name_systematic 'Diyttrium dicopper oxide'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.796(2)
_cell_length_b 3.494(1)
_cell_length_c 12.4546(2)
_cell_volume 469.8
_refine_ls_R_factor_all 0.056
_cod_database_code 1006084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+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
Y1 Y3+ 4 a 0.2067(7) 0.231(1) 0. 1. 0 d
Y2 Y3+ 4 a 0.0406(7) 0.232(1) 0.3294(3) 1. 0 d
Cu1 Cu2+ 4 a 0.9909(4) 0.656(2) 0.1123(9) 1. 0 d
Cu2 Cu2+ 4 a 0.2602(4) 0.674(2) 0.2151(9) 1. 0 d
O1 O2- 4 a 0.1761(9) 0.723(2) 0.3487(9) 1. 0 d
O2 O2- 4 a 0.3262(7) 0.733(2) 0.0665(8) 1. 0 d
O3 O2- 4 a 0.123(1) 0.314(2) 0.165(1) 1. 0 d
O4 O2- 4 a 0.431(1) 0.781(2) 0.263(1) 1. 0 d
O5 O2- 4 a 0.4241(9) 0.236(2) 0.470(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006085.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006085
loop_
_publ_author_name
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1006/jssc.1995.1141
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Er2 Cu2 O5'
_chemical_formula_sum 'Cu2 Er2 O5'
_chemical_name_systematic 'Dierbium dicopper oxide'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.7839(2)
_cell_length_b 3.4745(1)
_cell_length_c 12.4434(3)
_cell_volume 466.2
_refine_ls_R_factor_all 0.067
_cod_database_code 1006085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+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
Er1 Er3+ 4 a 0.207(1) 0.226(2) 0. 1. 0 d
Er2 Er3+ 4 a 0.0414(9) 0.222(1) 0.3300(4) 1. 0 d
Cu1 Cu2+ 4 a 0.9911(8) 0.653(2) 0.112(1) 1. 0 d
Cu2 Cu2+ 4 a 0.2593(7) 0.669(2) 0.215(1) 1. 0 d
O1 O2- 4 a 0.176(1) 0.727(3) 0.357(1) 1. 0 d
O2 O2- 4 a 0.322(1) 0.713(3) 0.059(1) 1. 0 d
O3 O2- 4 a 0.124(2) 0.319(2) 0.167(2) 1. 0 d
O4 O2- 4 a 0.427(1) 0.773(2) 0.259(1) 1. 0 d
O5 O2- 4 a 0.424(2) 0.227(3) 0.476(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006086.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006086
loop_
_publ_author_name
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1006/jssc.1995.1141
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Tm2 Cu2 O5'
_chemical_formula_sum 'Cu2 O5 Tm2'
_chemical_name_systematic 'Dithulium dicopper oxide'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.7353(1)
_cell_length_b 3.4575(1)
_cell_length_c 12.3704(2)
_cell_volume 459.2
_refine_ls_R_factor_all 0.064
_cod_database_code 1006086
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+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
Tm1 Tm3+ 4 a 0.208(1) 0.234(1) 0. 1. 0 d
Tm2 Tm3+ 4 a 0.040(1) 0.225(1) 0.3308(3) 1. 0 d
Cu1 Cu2+ 4 a 0.9892(4) 0.650(2) 0.114(1) 1. 0 d
Cu2 Cu2+ 4 a 0.2598(4) 0.672(1) 0.216(1) 1. 0 d
O1 O2- 4 a 0.173(1) 0.724(2) 0.358(1) 1. 0 d
O2 O2- 4 a 0.323(1) 0.722(2) 0.065(1) 1. 0 d
O3 O2- 4 a 0.127(1) 0.304(1) 0.167(1) 1. 0 d
O4 O2- 4 a 0.428(1) 0.776(2) 0.262(1) 1. 0 d
O5 O2- 4 a 0.424(1) 0.228(2) 0.477(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tm3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006087.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006087
loop_
_publ_author_name
'Garcia-Munoz, J L'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Structural characterization of R2 Cu2 O5 (R=Yb,Tm,Er,Y and Ho) oxides
by neutron diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 324
_journal_page_last 331
_journal_paper_doi 10.1006/jssc.1995.1141
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Yb2 Cu2 O5'
_chemical_formula_sum 'Cu2 O5 Yb2'
_chemical_name_systematic 'Diytterbium dicopper oxide'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.7290(1)
_cell_length_b 3.4355(1)
_cell_length_c 12.3531(1)
_cell_volume 455.3
_refine_ls_R_factor_all 0.042
_cod_database_code 1006087
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+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
Yb1 Yb3+ 4 a 0.2088(6) 0.2269(7) 0. 1. 0 d
Yb2 Yb3+ 4 a 0.0416(1) 0.2231(6) 0.3304(2) 1. 0 d
Cu1 Cu2+ 4 a 0.9907(4) 0.661(1) 0.113(1) 1. 0 d
Cu2 Cu2+ 4 a 0.2608(4) 0.661(2) 0.217(1) 1. 0 d
O1 O2- 4 a 0.174(1) 0.729(2) 0.357(1) 1. 0 d
O2 O2- 4 a 0.323(1) 0.718(2) 0.064(1) 1. 0 d
O3 O2- 4 a 0.125(1) 0.313(1) 0.165(1) 1. 0 d
O4 O2- 4 a 0.428(1) 0.778(2) 0.263(1) 1. 0 d
O5 O2- 4 a 0.425(2) 0.228(3) 0.476(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Yb3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006088.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006088
loop_
_publ_author_name
'Norwig, J'
'Weitzel, H'
'Paulus, H'
'Lautenschlaeger, G'
'Rodriguez-Carvajal, J'
'Fuess, H'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 476
_journal_page_last 483
_journal_paper_doi 10.1006/jssc.1995.1162
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Cu (Nb2 O6)'
_chemical_formula_sum 'Cu Nb2 O6'
_chemical_name_systematic 'Copper diniobate'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.097(6)
_cell_length_b 5.613(2)
_cell_length_c 5.123(2)
_cell_volume 405.4
_refine_ls_R_factor_all 0.03
_cod_database_code 1006088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0072(2) 0. 0.0021(2) 0.0062(2) 0. 0.0085(3)
Nb1 0.0059(1) .0000(1) -0.0003(1) 0.0061(1) 0.0001(1) 0.0045(1)
O1 0.0083(9) 0.0012(7) 0.0004(7) 0.0074(8) 0.0007(8) 0.0056(10)
O2 0.0099(9) 0.0024(7) -0.0004(8) 0.0088(9) .0000(9) 0.0101(11)
O3 0.0078(8) 0.0023(7) 0.0007(7) 0.0083(8) 0.0008(8) 0.0062(9)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 c 0. 0.3297(1) 0.25 1. 0 d
Nb1 Nb5+ 8 d 0.1598 0.1825 0.7805 1. 0 d
O1 O2- 8 d 0.0922(2) 0.1024(4) 0.1006(4) 1. 0 d
O2 O2- 8 d 0.4161(2) 0.0955(4) 0.1459(5) 1. 0 d
O3 O2- 8 d 0.7589(2) 0.1282(4) 0.0474(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Nb5+ 5.000
O2- -2.000
|
1006089.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006089
loop_
_publ_author_name
'Norwig, J'
'Weitzel, H'
'Paulus, H'
'Lautenschlaeger, G'
'Rodriguez-Carvajal, J'
'Fuess, H'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 476
_journal_page_last 483
_journal_paper_doi 10.1006/jssc.1995.1162
_journal_volume 115
_journal_year 1995
_chemical_formula_structural '(Cu0.36 Zn0.64) (Nb2 O6)'
_chemical_formula_sum 'Cu0.36 Nb2 O6 Zn0.64'
_chemical_name_systematic 'Copper zinc diniobate (0.36/0.64/1)'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.187(5)
_cell_length_b 5.730(2)
_cell_length_c 5.031(2)
_cell_volume 409.0
_refine_ls_R_factor_all 0.03
_cod_original_formula_sum 'Cu.36 Nb2 O6 Zn.64'
_cod_database_code 1006089
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,-z
-x,y,1/2-z
-x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2+y,z
x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cu1 0.0065(3) 0. -0.0002(2) 0.0083(3) 0. 0.0075(3)
Zn1 0.0065(3) 0. -0.0002(2) 0.0083(3) 0. 0.0075(3)
Nb1 0.0048(2) 0.0001(1) 0.0003(1) 0.0042(2) 0.0001(1) 0.0053(2)
O1 0.0068(9) 0.0015(8) 0.0012(8) 0.0061(9) 0.0002(8) 0.0064(10)
O2 0.0071(9) -0.0009(8) 0.0010(9) 0.0060(9) 0.0009(8) 0.006(1)
O3 0.0086(10) 0.0020(8) 0.0016(9) 0.0064(9) -0.0015(9) 0.0091(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 c 0. 0.3272(1) 0.25 0.36(8) 0 d
Zn1 Zn2+ 4 c 0. 0.3272(1) 0.25 0.64(8) 0 d
Nb1 Nb5+ 8 d 0.3396 0.3180(1) 0.2444(1) 1. 0 d
O1 O2- 8 d 0.0962(2) 0.1047(4) 0.0673(5) 1. 0 d
O2 O2- 8 d 0.2443(2) 0.1222(4) 0.4144(5) 1. 0 d
O3 O2- 8 d 0.4198(2) 0.1188(4) 0.0866(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Zn2+ 2.000
Nb5+ 5.000
O2- -2.000
|
1006090.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006090
loop_
_publ_author_name
'Norwig, J'
'Weitzel, H'
'Paulus, H'
'Lautenschlaeger, G'
'Rodriguez-Carvajal, J'
'Fuess, H'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 476
_journal_page_last 483
_journal_paper_doi 10.1006/jssc.1995.1162
_journal_volume 115
_journal_year 1995
_chemical_formula_structural 'Cu (Nb2 O6)'
_chemical_formula_sum 'Cu Nb2 O6'
_chemical_name_systematic 'Copper diniobate'
_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 91.672(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.0064(1)
_cell_length_b 14.1733(3)
_cell_length_c 5.7615(1)
_cell_volume 408.6
_refine_ls_R_factor_all 0.037
_cod_database_code 1006090
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
Cu1 Cu2+ 4 e 0.2502(7) 0.0002(3) 0.3420(5) 1. 0 d
Nb1 Nb5+ 4 e 0.7370(6) 0.1607(2) 0.2037(4) 1. 0 d
Nb2 Nb5+ 4 e 0.2353(6) 0.1615(2) 0.8466(4) 1. 0 d
O1 O2- 4 e 0.0627(8) 0.0965(3) 0.1378(6) 1. 0 d
O2 O2- 4 e 0.5737(9) 0.0781(3) 0.4009(6) 1. 0 d
O3 O2- 4 e 0.4037(8) 0.2451(2) 0.1448(4) 1. 0 d
O4 O2- 4 e 0.9002(9) 0.2448(3) 0.9086(5) 1. 0 d
O5 O2- 4 e 0.5560(9) 0.0969(3) 0.9229(6) 1. 0 d
O6 O2- 4 e 0.0643(9) 0.0799(3) 0.6519(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Nb5+ 5.000
O2- -2.000
|
1006091.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006091
loop_
_publ_author_name
'Norwig, J'
'Weitzel, H'
'Paulus, H'
'Lautenschlaeger, G'
'Rodriguez-Carvajal, J'
'Fuess, H'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 476
_journal_page_last 483
_journal_paper_doi 10.1006/jssc.1995.1162
_journal_volume 115
_journal_year 1995
_chemical_formula_structural '(Cu0.85 Zn0.15) Nb2 O6'
_chemical_formula_sum 'Cu0.85 Nb2 O6 Zn0.15'
_chemical_name_systematic 'Copper zinc niobium oxide (0.85/0.15/2/6)'
_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 91.451(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.0070(1)
_cell_length_b 14.1706(2)
_cell_length_c 5.7547(1)
_cell_volume 408.2
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'Cu.85 Nb2 O6 Zn.15'
_cod_database_code 1006091
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
Cu1 Cu2+ 4 e 0.2518(5) 0.0011(2) 0.3383(4) 0.85 0 d
Zn1 Zn2+ 4 e 0.2518(5) 0.0011(2) 0.3383(4) 0.15 0 d
Nb1 Nb5+ 4 e 0.7371(4) 0.1599(2) 0.2014(3) 1. 0 d
Nb2 Nb5+ 4 e 0.2336(4) 0.1623(2) 0.8411(4) 1. 0 d
O1 O2- 4 e 0.0621(6) 0.0963(2) 0.1321(5) 1. 0 d
O2 O2- 4 e 0.5759(7) 0.0784(2) 0.3991(5) 1. 0 d
O3 O2- 4 e 0.4049(6) 0.2448(2) 0.1430(4) 1. 0 d
O4 O2- 4 e 0.9008(6) 0.2448(2) 0.9040(4) 1. 0 d
O5 O2- 4 e 0.5560(6) 0.0974(2) 0.9212(5) 1. 0 d
O6 O2- 4 e 0.0643(7) 0.0795(2) 0.6489(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Zn2+ 2.000
Nb5+ 5.000
O2- -2.000
|
1006092.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006092
loop_
_publ_author_name
'Schobinger, - Papamantellos P'
'Andre, G'
'Rodriguez-Carvajal, J'
'Brabers, J H V J'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of the magnetic ordering of Tm Mn6 Ge6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 113
_journal_page_last 120
_journal_paper_doi 10.1016/0925-8388(95)01618-X
_journal_volume 226
_journal_year 1995
_chemical_formula_structural 'Tm Mn6 Ge6'
_chemical_formula_sum 'Ge6 Mn6 Tm'
_chemical_name_systematic 'Thulium 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 5.2067(3)
_cell_length_b 5.2067(3)
_cell_length_c 8.1431(8)
_cell_volume 191.2
_refine_ls_R_factor_all 0.056
_cod_database_code 1006092
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
Tm1 Tm0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.249(1) 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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tm0 0.000
Mn0 0.000
Ge0 0.000
|
1006093.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006093.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006093
loop_
_publ_author_name
'Schobinger, - Papamantellos P'
'Andre, G'
'Rodriguez-Carvajal, J'
'Brabers, J H V J'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of the magnetic ordering of Tm Mn6 Ge6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 113
_journal_page_last 120
_journal_paper_doi 10.1016/0925-8388(95)01618-X
_journal_volume 226
_journal_year 1995
_chemical_formula_structural 'Tm Mn6 Ge6'
_chemical_formula_sum 'Ge6 Mn6 Tm'
_chemical_name_systematic 'Thulium 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 5.2110(4)
_cell_length_b 5.2110(4)
_cell_length_c 8.1397(10)
_cell_volume 191.4
_refine_ls_R_factor_all 0.058
_cod_database_code 1006093
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
Tm1 Tm0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.249(1) 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. 0.3487(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tm0 0.000
Mn0 0.000
Ge0 0.000
|
1006094.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006094
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Andre, G'
'Rodriguez-Carvajal, J'
'Brabers, J H V J'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of the magnetic ordering of Lu Mn6 Ge6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 152
_journal_page_last 154
_journal_paper_doi 10.1016/0925-8388(95)01630-9
_journal_volume 226
_journal_year 1995
_chemical_formula_structural 'Lu Mn6 Ge6'
_chemical_formula_sum 'Ge6 Lu Mn6'
_chemical_name_systematic 'Lutetium 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 5.1993(7)
_cell_length_b 5.1993(7)
_cell_length_c 8.1165(11)
_cell_volume 190.0
_refine_ls_R_factor_all 0.043
_cod_database_code 1006094
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
Lu1 Lu0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2486(7) 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. 0.3404(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Lu0 0.000
Mn0 0.000
Ge0 0.000
|
1006095.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006095
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Andre, G'
'Rodriguez-Carvajal, J'
'Brabers, J H V J'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of the magnetic ordering of Lu Mn6 Ge6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 152
_journal_page_last 154
_journal_paper_doi 10.1016/0925-8388(95)01630-9
_journal_volume 226
_journal_year 1995
_chemical_formula_structural 'Lu Mn6 Ge6'
_chemical_formula_sum 'Ge6 Lu Mn6'
_chemical_name_systematic 'Lutetium 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 5.2002(8)
_cell_length_b 5.2002(8)
_cell_length_c 8.1169(12)
_cell_volume 190.1
_refine_ls_R_factor_all 0.039
_cod_database_code 1006095
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
Lu1 Lu0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.2489(8) 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. 0.3423(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Lu0 0.000
Mn0 0.000
Ge0 0.000
|
1006096.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006096
loop_
_publ_author_name
'Schobinger-Papamantellos, P'
'Andre, G'
'Rodriguez-Carvajal, J'
'Brabers, J H V J'
'Buschow, K H J'
_publ_section_title
;
A neutron diffraction study of the magnetic ordering of Lu Mn6 Ge6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 152
_journal_page_last 154
_journal_paper_doi 10.1016/0925-8388(95)01630-9
_journal_volume 226
_journal_year 1995
_chemical_formula_structural 'Lu Mn6 Ge6'
_chemical_formula_sum 'Ge6 Lu Mn6'
_chemical_name_systematic 'Lutetium 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 5.2076(9)
_cell_length_b 5.2076(9)
_cell_length_c 8.1285(15)
_cell_volume 190.9
_refine_ls_R_factor_all 0.049
_cod_database_code 1006096
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
Lu1 Lu0 1 a 0. 0. 0. 1. 0 d
Mn1 Mn0 6 i 0.5 0. 0.248(1) 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. 0.344(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Lu0 0.000
Mn0 0.000
Ge0 0.000
|
1006097.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006097
loop_
_publ_author_name
'Palacin, M R'
'Bassas, J'
'Rodriguez-Carvajal, J'
'Gomez-Romero, P'
_publ_section_title
;
Syntheses of the perovskite La2 Cu Ti O6 by the ceramic, oxide
precursors and sol-gel methods, and study of the structure and Cu-Ti
distribution by X-ray and neutron diffraction
;
_journal_coden_ASTM JMACEP
_journal_issue 3
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 1171
_journal_page_last 1177
_journal_paper_doi 10.1039/jm9930301171
_journal_volume 3
_journal_year 1993
_chemical_formula_structural 'La2 Cu Ti O6'
_chemical_formula_sum 'Cu La2 O6 Ti'
_chemical_name_systematic 'Dilanthanum copper titanium 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 2
_cell_length_a 5.6262(6)
_cell_length_b 7.8396(8)
_cell_length_c 5.5702(6)
_cell_volume 245.7
_refine_ls_R_factor_all 0.078
_cod_database_code 1006097
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 0.0387(6) 0.25 -0.0097(11) 1. 0 d
Cu1 Cu2+ 4 b 0. 0. 0.5 0.496(6) 0 d
Ti1 Ti4+ 4 b 0. 0. 0.5 0.504(6) 0 d
O1 O2- 4 c 0.483(1) 0.25 0.0759(12) 1. 0 d
O2 O2- 8 d 0.2891(7) 0.0400(5) 0.7116(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Cu2+ 2.000
Ti4+ 4.000
O2- -2.000
|
1006098.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006098
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'K2 (Fe Cl5 (H2 O))'
_chemical_formula_sum 'Cl5 Fe H2 K2 O'
_chemical_name_systematic 'Potassium aquapentachloroferrate(III)'
_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 13.5795(7)
_cell_length_b 9.7024(7)
_cell_length_c 7.0147(3)
_cell_volume 924.2
_refine_ls_R_factor_all 0.039
_cod_original_formula_sum 'H2 Cl5 Fe K2 O'
_cod_database_code 1006098
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
K1 0.0400(5) 0.0001(3) 0.0063(3) 0.0378(5) 0. 0.0412(6)
Fe1 0.01915(4) 0. -0.0034(2) 0.01802(4) 0. 0.02097(4)
Cl1 0.0238(5) 0. -0.0062(3) 0.0314(6) 0. 0.0241(6)
Cl2 0.0451(7) 0. 0.0069(5) 0.0465(6) 0. 0.02240(7)
Cl3 0.0294(6) 0. 0.0120(4) 0.0383(6) 0. 0.0376(6)
Cl4 0.0409(6) -0.0003(2) -0.0139(3) 0.0176(5) 0. 0.0448(6)
O1 0.029(1) 0. -0.026(1) 0.021(1) 0. 0.054(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 8 d 0.35468(6) 0.49882(7) 0.1465(1) 1. 0 d
Fe1 Fe3+ 4 c 0.11457(4) 0.25 0.19024(8) 1. 0 d
Cl1 Cl1- 4 c 0.25019(7) 0.25 0.3923(2) 1. 0 d
Cl2 Cl1- 4 c 0.2179(1) 0.25 -0.0794(2) 1. 0 d
Cl3 Cl1- 4 c 0.00597(8) 0.25 0.4587(2) 1. 0 d
Cl4 Cl1- 8 d 0.10493(7) 0.49374(8) 0.1809(1) 1. 0 d
O1 O2- 4 c 0.0064(2) 0.25 0.0089(5) 1. 0 d
H1 H1+ 8 d -0.0044(30) 0.3126(33) -0.0372(57) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1006099.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006099.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006099
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'K2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe K2 O'
_chemical_name_systematic
;
Potassium dideuteriohydratopentachloroferrate(III)
;
_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 13.5862(9)
_cell_length_b 9.7087(5)
_cell_length_c 7.0177(5)
_cell_volume 925.7
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'D2 Cl5 Fe K2 O'
_cod_database_code 1006099
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
K1 K1+ 8 d 0.3502(10) 0.5125(23) 0.1357(20) 1. 0 d
Fe1 Fe3+ 4 c 0.1150(6) 0.25 0.1917(13) 1. 0 d
Cl1 Cl1- 4 c 0.2466(6) 0.25 0.3870(12) 1. 0 d
Cl2 Cl1- 4 c 0.2213(7) 0.25 -0.0847(12) 1. 0 d
Cl3 Cl1- 4 c 0.0042(6) 0.25 0.4512(12) 1. 0 d
Cl4 Cl1- 8 d 0.10605(4) 0.4907(6) 0.1785(79) 1. 0 d
O1 O2- 4 c -0.0063(12) 0.25 0.0151(24) 1. 0 d
D1 D1+ 8 d -0.0372(7) 0.3315(11) -0.0450(15) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006100.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006100.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006100
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'K2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe K2 O'
_chemical_name_systematic
;
Potassium dideuteriohydratopentachloroferrate(III)
;
_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 13.4653(3)
_cell_length_b 9.6132(2)
_cell_length_c 6.9836(2)
_cell_volume 904.0
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'D2 Cl5 Fe K2 O'
_cod_database_code 1006100
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
K1 K1+ 8 d 0.3546(6) 0.4947(14) 0.1430(11) 1. 0 d
Fe1 Fe3+ 4 c 0.1157(4) 0.25 0.1953(8) 1. 0 d
Cl1 Cl1- 4 c 0.2501(4) 0.25 0.3919(7) 1. 0 d
Cl2 Cl1- 4 c 0.2201(4) 0.25 -0.0799(7) 1. 0 d
Cl3 Cl1- 4 c 0.0060(4) 0.25 0.4655(7) 1. 0 d
Cl4 Cl1- 8 d 0.1046(2) 0.4957(4) 0.1862(4) 1. 0 d
O1 O2- 4 c -0.0101(7) 0.25 0.0230(12) 1. 0 d
D1 D1+ 8 d -0.0355(5) 0.3326(7) -0.048(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006101.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006101
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'K2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe K2 O'
_chemical_name_systematic
;
Potassium dideuteriohydratopentachloroferrate(III)
;
_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 13.4389(3)
_cell_length_b 9.6025(2)
_cell_length_c 6.9789(2)
_cell_volume 900.6
_refine_ls_R_factor_all 0.012
_cod_original_formula_sum 'D2 Cl5 Fe K2 O'
_cod_database_code 1006101
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
K1 K1+ 8 d 0.3535(7) 0.4947(14) 0.1418(12) 1. 0 d
Fe1 Fe3+ 4 c 0.1158(4) 0.25 0.1954(8) 1. 0 d
Cl1 Cl1- 4 c 0.2512(4) 0.25 0.3943(7) 1. 0 d
Cl2 Cl1- 4 c 0.2197(4) 0.25 -0.0800(7) 1. 0 d
Cl3 Cl1- 4 c 0.0069(4) 0.25 0.4678(6) 1. 0 d
Cl4 Cl1- 8 d 0.1048(2) 0.4958(4) 0.1867(4) 1. 0 d
O1 O2- 4 c -0.0083(7) 0.25 0.0237(11) 1. 0 d
D1 D1+ 8 d -0.0363(4) 0.3325(7) -0.0477(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006102.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006102
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'K2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe K2 O'
_chemical_name_systematic
;
Potassium dideuteriohydratopentachloroferrate(III)
;
_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 13.4391(3)
_cell_length_b 9.5981(2)
_cell_length_c 6.9797(2)
_cell_volume 900.3
_refine_ls_R_factor_all 0.012
_cod_original_formula_sum 'D2 Cl5 Fe K2 O'
_cod_database_code 1006102
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
K1 K1+ 8 d 0.3536(7) 0.4970(14) 0.1409(12) 1. 0 d
Fe1 Fe3+ 4 c 0.1154(4) 0.25 0.1950(8) 1. 0 d
Cl1 Cl1- 4 c 0.2516(4) 0.25 0.3947(7) 1. 0 d
Cl2 Cl1- 4 c 0.2197(4) 0.25 -0.0802(7) 1. 0 d
Cl3 Cl1- 4 c 0.0070(4) 0.25 0.4678(7) 1. 0 d
Cl4 Cl1- 8 d 0.1049(2) 0.4961(4) 0.1866(4) 1. 0 d
O1 O2- 4 c -0.0079(7) 0.25 0.0239(12) 1. 0 d
D1 D1+ 8 d -0.0364(4) 0.3324(7) 0.95233(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006103.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006103
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'Rb2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe O Rb2'
_chemical_name_systematic
;
Rubidium dideuteriohydratopentachloroferrate(III)
;
_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 13.8015(2)
_cell_length_b 9.9049(1)
_cell_length_c 7.0783(1)
_cell_volume 967.6
_refine_ls_R_factor_all 0.068
_cod_original_formula_sum 'D2 Cl5 Fe O Rb2'
_cod_database_code 1006103
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
Rb1 Rb1+ 8 d 0.3565(2) 0.5003(6) 0.1554(5) 1. 0 d
Fe1 Fe3+ 4 c 0.1155(2) 0.25 0.1916(5) 1. 0 d
Cl1 Cl1- 4 c 0.2452(2) 0.25 0.3988(4) 1. 0 d
Cl2 Cl1- 4 c 0.2203(3) 0.25 -0.0697(5) 1. 0 d
Cl3 Cl1- 4 c 0.0063(3) 0.25 0.4527(5) 1. 0 d
Cl4 Cl1- 8 d 0.1040(1) 0.4902(2) 0.1768(3) 1. 0 d
O1 O2- 4 c -0.0064(6) 0.25 0.0034(11) 1. 0 d
D1 D1+ 8 d -0.0345(4) 0.3298(6) -0.0450(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006104.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006104
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'Rb2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe O Rb2'
_chemical_name_systematic
;
Rubidium dideuteriohydratopentachloroferrate(III)
;
_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 13.7101(1)
_cell_length_b 9.8517(1)
_cell_length_c 7.0255(0)
_cell_volume 948.9
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'D2 Cl5 Fe O Rb2'
_cod_database_code 1006104
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
Rb1 Rb1+ 8 d 0.3569(1) 0.4989(3) 0.1606(2) 1. 0 d
Fe1 Fe3+ 4 c 0.1150(1) 0.25 0.1936(2) 1. 0 d
Cl1 Cl1- 4 c 0.2471(1) 0.25 0.4018(2) 1. 0 d
Cl2 Cl1- 4 c 0.2234(1) 0.25 -0.0689(2) 1. 0 d
Cl3 Cl1- 4 c 0.0053(1) 0.25 0.4595(2) 1. 0 d
Cl4 Cl1- 8 d 0.104 0.4919(1) 0.1799(2) 1. 0 d
O1 O2- 4 c -0.0042(3) 0.25 0.0110(5) 1. 0 d
D1 D1+ 8 d -0.0343(1) 0.3300(2) -0.0488(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006105.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006105
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'Rb2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe O Rb2'
_chemical_name_systematic
;
Rubidium dideuteriohydratopentachloroferrate(III)
;
_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 13.6798(2)
_cell_length_b 9.8507(2)
_cell_length_c 7.0069(1)
_cell_volume 944.2
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'D2 Cl5 Fe O Rb2'
_cod_database_code 1006105
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
Rb1 Rb1+ 8 d 0.3567(1) 0.4987(4) 0.1594(4) 1. 0 d
Fe1 Fe3+ 4 c 0.1149(2) 0.25 0.1931(4) 1. 0 d
Cl1 Cl1- 4 c 0.2462(2) 0.25 0.4027(4) 1. 0 d
Cl2 Cl1- 4 c 0.2236(2) 0.25 -0.0670(4) 1. 0 d
Cl3 Cl1- 4 c 0.0066(2) 0.25 0.4623(4) 1. 0 d
Cl4 Cl1- 8 d 0.1032(1) 0.4907(2) 0.1797(2) 1. 0 d
O1 O2- 4 c -0.0020(4) 0.25 0.0124(8) 1. 0 d
D1 D1+ 8 d -0.0342(2) 0.3294(3) -0.0483(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006106.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006106
loop_
_publ_author_name
'Gabas, M'
'Palacio, F'
'Rodriguez-Carvajal, J'
'Visser, D'
_publ_section_title
;
Magnetic structures of the three-dimensional Heisenberg
antiferromagnets K2 Fe Cl5 . (D2 O) and Rb2 Fe Cl5 . (D2
O)
;
_journal_coden_ASTM JCOMEL
_journal_name_full 'Journal of Physics: Condensed Matter'
_journal_page_first 4725
_journal_page_last 4738
_journal_paper_doi 10.1088/0953-8984/7/24/012
_journal_volume 7
_journal_year 1995
_chemical_formula_structural 'Rb2 (Fe Cl5 (D2 O))'
_chemical_formula_sum 'Cl5 D2 Fe O Rb2'
_chemical_name_systematic
;
Rubidium dideuteriohydratopentachloroferrate(III)
;
_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 13.6801(2)
_cell_length_b 9.8471(2)
_cell_length_c 7.0073(1)
_cell_volume 943.9
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'D2 Cl5 Fe O Rb2'
_cod_database_code 1006106
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
Rb1 Rb1+ 8 d 0.3566(1) 0.4992(4) 0.1599(4) 1. 0 d
Fe1 Fe3+ 4 c 0.1147(2) 0.25 0.1936(4) 1. 0 d
Cl1 Cl1- 4 c 0.2464(2) 0.25 0.4023(4) 1. 0 d
Cl2 Cl1- 4 c 0.2238(2) 0.25 -0.0665(4) 1. 0 d
Cl3 Cl1- 4 c 0.0066(2) 0.25 0.4622(4) 1. 0 d
Cl4 Cl1- 8 d 0.1032(1) 0.4907(2) 0.1794(3) 1. 0 d
O1 O2- 4 c -0.0014(4) 0.25 0.0122(8) 1. 0 d
D1 D1+ 8 d -0.0341(2) 0.3297(4) -0.0479(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Fe3+ 3.000
Cl1- -1.000
O2- -2.000
D1+ 1.000
|
1006107.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006107
loop_
_publ_author_name
'Fuertes, A'
'Obradors, X'
'Navarro, J M'
'Gomez-Romero, P'
'Casan-Pastor, N'
'Perez, F'
'Fontcuberta, J'
'Miravitlles, C'
'Rodriguez-Carvajal, J'
'Martinez, B'
_publ_section_title
;
Oxygen excess and superconductivity at 45 K in La2 Ca Cu2 O6+y
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 153
_journal_page_last 160
_journal_paper_doi 10.1016/0921-4534(90)90241-6
_journal_volume 170
_journal_year 1990
_chemical_formula_structural '(La0.23 Ca0.77) (La1.77 Ca0.23) Cu2 O6.037'
_chemical_formula_sum 'Ca Cu2 La2 O6.037'
_chemical_name_systematic 'Lanthanum calcium copper oxide (2/1/2/6.04)'
_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 3.82820(5)
_cell_length_b 3.82820(5)
_cell_length_c 19.4498(4)
_cell_volume 285.0
_refine_ls_R_factor_all 0.069
_cod_database_code 1006107
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
Ca1 Ca2+ 2 a 0. 0. 0. 0.77(2) 0 d
La1 La3+ 2 a 0. 0. 0. 0.23(2) 0 d
La2 La3+ 4 e 0. 0. 0.1756(1) 0.885(2) 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1756(1) 0.115(2) 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5853(1) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0821(1) 1. 0 d
O2 O2- 4 e 0. 0. 0.7040(1) 1. 0 d
O3 O2- 2 b 0. 0. 0.5 0.037(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006108.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006108
loop_
_publ_author_name
'Fuertes, A'
'Obradors, X'
'Navarro, J M'
'Gomez-Romero, P'
'Casan-Pastor, N'
'Perez, F'
'Fontcuberta, J'
'Miravitlles, C'
'Rodriguez-Carvajal, J'
'Martinez, B'
_publ_section_title
;
Oxygen excess and superconductivity at 45 K in La2 Ca Cu2 O6+y
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 153
_journal_page_last 160
_journal_paper_doi 10.1016/0921-4534(90)90241-6
_journal_volume 170
_journal_year 1990
_chemical_formula_structural '(La0.23 Ca0.77) (La1.77 Ca0.23) Cu2 O6.037'
_chemical_formula_sum 'Ca Cu2 La2 O6.037'
_chemical_name_systematic 'Lanthanum calcium copper oxide (2/1/2/6.04)'
_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 3.83350(5)
_cell_length_b 3.83350(5)
_cell_length_c 19.51689(40)
_cell_volume 286.8
_refine_ls_R_factor_all 0.0651
_cod_database_code 1006108
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
Ca1 Ca2+ 2 a 0. 0. 0. 0.77(2) 0 d
La1 La3+ 2 a 0. 0. 0. 0.23(2) 0 d
La2 La3+ 4 e 0. 0. 0.1759(1) 0.885(2) 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1759(1) 0.115(2) 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5853(1) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0821(1) 1. 0 d
O2 O2- 4 e 0. 0. 0.7039(1) 1. 0 d
O3 O2- 2 b 0. 0. 0.5 0.037(8) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
La3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006109.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006109.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006109
loop_
_publ_author_name
'Navarro, J M'
'Fuertes, A'
'Gomez-Romero, P'
'Rodriguez-Carjaval, J'
_publ_section_title
;
Crystal structure of La1.85 Ba0.15 Ca Cu2 O6+y determined by neutron
powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 677
_journal_page_last 681
_journal_paper_doi 10.1016/0038-1098(92)90619-K
_journal_volume 81
_journal_year 1992
_chemical_formula_structural '(La1.85 Ba0.15) Ca Cu2 O6'
_chemical_formula_sum 'Ba0.15 Ca Cu2 La1.85 O6'
_chemical_name_systematic 'Lanthanum barium calcium copper oxide'
_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 3.82737(7)
_cell_length_b 3.82737(7)
_cell_length_c 19.4655(5)
_cell_volume 285.1
_refine_ls_R_factor_all 0.0779
_cod_original_formula_sum 'Ba.15 Ca Cu2 La1.85 O6'
_cod_database_code 1006109
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
Ca1 Ca2+ 2 a 0. 0. 0. 0.76(5) 0 d
La1 La3+ 2 a 0. 0. 0. 0.24(5) 0 d
La2 La3+ 4 e 0. 0. 0.1756(1) 0.81(1) 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1756(1) 0.115(1) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1756(1) 0.075 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5851(1) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0820(1) 1. 0 d
O2 O2- 4 e 0. 0. 0.7034(2) 1. 0 d
O3 O2- 2 b 0. 0. 0.5 0.04 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.110
O2- -2.000
|
1006110.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/61/1006110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006110
loop_
_publ_author_name
'Navarro, J M'
'Fuertes, A'
'Gomez-Romero, P'
'Rodriguez-Carjaval, J'
_publ_section_title
;
Crystal structure of La1.85 Ba0.15 Ca Cu2 O6+y determined by neutron
powder diffraction
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 677
_journal_page_last 681
_journal_paper_doi 10.1016/0038-1098(92)90619-K
_journal_volume 81
_journal_year 1992
_chemical_formula_structural '(La1.85 Ba0.15) Ca Cu2 O6'
_chemical_formula_sum 'Ba0.15 Ca Cu2 La1.85 O6'
_chemical_name_systematic 'Lanthanum barium calcium copper oxide'
_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 3.83304(6)
_cell_length_b 3.83304(6)
_cell_length_c 19.5327(5)
_cell_volume 287.0
_refine_ls_R_factor_all 0.0669
_cod_original_formula_sum 'Ba.15 Ca Cu2 La1.85 O6'
_cod_database_code 1006110
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
Ca1 Ca2+ 2 a 0. 0. 0. 0.76(5) 0 d
La1 La3+ 2 a 0. 0. 0. 0.24(5) 0 d
La2 La3+ 4 e 0. 0. 0.1759(1) 0.81(1) 0 d
Ca2 Ca2+ 4 e 0. 0. 0.1759(1) 0.115(1) 0 d
Ba1 Ba2+ 4 e 0. 0. 0.1759(1) 0.075 0 d
Cu1 Cu2+ 4 e 0. 0. 0.5852(1) 1. 0 d
O1 O2- 8 g 0. 0.5 0.0820(1) 1. 0 d
O2 O2- 4 e 0. 0. 0.7031(2) 1. 0 d
O3 O2- 2 b 0. 0. 0.5 0.04 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
La3+ 3.000
Ba2+ 2.000
Cu2+ 2.110
O2- -2.000
|
1006111.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 03:49:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/61/1006111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006111
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 'Ti (H P O4)2 (H2 O)'
_chemical_formula_sum 'H4 O9 P2 Ti'
_chemical_name_systematic
;
Titanium 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 110.206(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.6110(3)
_cell_length_b 4.9933(2)
_cell_length_c 16.1507(7)
_cell_volume 651.7
_refine_ls_R_factor_all 0.01
_cod_database_code 1006111
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
Ti1 Ti4+ 4 e 0.7588(13) 0.243(3) 0.5103(7) 1. 0 d
P1 P5+ 4 e -0.0001(9) 0.746(2) 0.6090(4) 1. 0 d
P2 P5+ 4 e 0.4680(8) 0.236(2) 0.6014(4) 1. 0 d
O1 O2- 4 e 0.1149(9) 0.8320(15) 0.5580(4) 1. 0 d
O2 O2- 4 e -0.0657(8) 0.4656(15) 0.5903(4) 1. 0 d
O3 O2- 4 e 0.8548(9) 0.9502(16) 0.5906(5) 1. 0 d
O4 O2- 4 e 0.0962(7) 0.7610(19) 0.7105(3) 1. 1 d
O5 O2- 4 e 0.3223(9) 0.4344(14) 0.5537(5) 1. 0 d
O6 O2- 4 e 0.4220(9) -0.0463(16) 0.5648(5) 1. 0 d
O7 O2- 4 e 0.6332(10) 0.3299(15) 0.5875(5) 1. 0 d
O8 O2- 4 e 0.5117(7) 0.2529(19) 0.7033(4) 1. 1 d
O9 O2- 4 e 0.2553(9) 0.2240(14) 0.7617(5) 1. 2 d
H1 H1+ 4 e 0.4133(17) 0.245(3) 0.7235(9) 1. 0 d
H2 H1+ 4 e 0.1440(19) 0.943(3) 0.7289(9) 1. 0 d
H3 H1+ 4 e 0.1948(17) 0.390(3) 0.7548(11) 1. 0 d
H4 H1+ 4 e 0.3083(18) 0.233(4) 0.8353(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|