file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1004125.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004125.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004125
loop_
_publ_author_name
'Mizrahi, A'
'Wignacourt, J-P'
'Steinfink, H'
_publ_section_title 'Pb2 Bi O2 P O4, a new oxyphosphate'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 516
_journal_page_last 521
_journal_paper_doi 10.1006/jssc.1997.7520
_journal_volume 133
_journal_year 1997
_chemical_formula_structural 'Pb2 (Bi O2 (P O4))'
_chemical_formula_sum 'Bi O6 P Pb2'
_chemical_name_systematic 'Dilead dioxophosphatobismuthate'
_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 5.930(4)
_cell_length_b 9.079(10)
_cell_length_c 11.473(6)
_cell_volume 617.7
_exptl_crystal_density_meas 7.93
_refine_ls_R_factor_all 0.057
_cod_database_code 1004125
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
Bi1 Bi3+ 4 c 0.2229(2) 0.75 0.6491(1) 1. 0 d
Pb1 Pb2+ 8 d 0.2272(3) 0.0521(2) 0.8509(2) 1. 0 d
P1 P5+ 4 c 0.743(1) 0.25 -0.0633(7) 1. 0 d
O1 O2- 8 d 0.034(3) 0.096(2) 0.256(2) 1. 0 d
O2 O2- 4 c 0.334(4) 0.25 0.687(2) 1. 0 d
O3 O2- 8 d 0.101(7) 0.121(4) 0.537(4) 0.5 0 d
O4 O2- 8 d 0.33(1) 0.120(6) 0.494(5) 0.5 0 d
O5 O2- 4 c -0.01(1) 0.25 0.5627(8) 0.5 0 d
O6 O2- 4 c 0.42(1) 0.25 0.481(7) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pb2+ 2.000
P5+ 5.000
O2- -2.000
|
1004126.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004126
loop_
_publ_author_name
'Jolibois, B'
'Laplace, G'
'Abraham, F'
'Nowogrocki, G'
_publ_section_title
;
Monoclinic-trigonal transition in some M(I)3 M'(III) (S O4)3 compounds:
The high temperature form of (N H4) In (S O4)3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 69
_journal_page_last 74
_journal_paper_doi 10.1016/0022-4596(81)90363-7
_journal_volume 40
_journal_year 1981
_chemical_formula_structural '(N H4)3 In (S O4)3'
_chemical_formula_sum 'H12 In N3 O12 S3'
_chemical_name_systematic 'Triammonium indium sulfate(VI)'
_space_group_IT_number 161
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 -2"c'
_symmetry_space_group_name_H-M 'R 3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 15.531(12)
_cell_length_b 15.531(12)
_cell_length_c 9.163(8)
_cell_volume 1914.1
_refine_ls_R_factor_all 0.023
_cod_original_sg_symbol_H-M 'R 3 c H'
_cod_database_code 1004126
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 18 b 0.4148(4) -0.0260(4) 0.2761(7) 1. 4 d
In1 In3+ 6 a 0. 0. 0. 1. 0 d
S1 S6+ 18 b 0.1738(1) 0.0261(1) 0.2479(2) 1. 0 d
O1 O2- 18 b 0.0291(4) 0.1241(4) 0.1367(6) 1. 0 d
O2 O2- 18 b 0.1282(4) 0.0209(7) 0.3882(6) 1. 0 d
O3 O2- 18 b 0.2309(5) -0.0224(6) 0.2653(10) 1. 0 d
O4 O2- 18 b 0.2357(5) 0.1269(5) 0.2038(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
In3+ 3.000
S6+ 6.000
O2- -2.000
H1+ 1.000
|
1004127.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004127
loop_
_publ_author_name
'Touboul, M'
'Betourne, E'
'Nowogrocki, G'
_publ_section_title
;
Crystal structure and dehydration process of Li (H2 O)4 B (O H)4 . 2(H2
O)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 549
_journal_page_last 553
_journal_paper_doi 10.1006/jssc.1995.1172
_journal_volume 115
_journal_year 1995
_chemical_formula_structural '(Li (H2 O)4) (B (O H)4) (H2 O)2'
_chemical_formula_sum 'B H16 Li O10'
_chemical_name_systematic
;
Tetraaqualithium tetrahydroxoborate dihydrate
;
_space_group_IT_number 143
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 143
_symmetry_space_group_name_Hall 'P 3'
_symmetry_space_group_name_H-M 'P 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 6.5534(5)
_cell_length_b 6.5534(5)
_cell_length_c 6.1740(7)
_cell_volume 229.6
_refine_ls_R_factor_all 0.026
_cod_original_formula_sum 'H16 B Li O10'
_cod_database_code 1004127
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-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
O1 O2- 1 a 0. 0. 0.25 1. 2 d
O2 O2- 1 a 0. 0. 0.7060(5) 1. 2 d
O3 O2- 1 c 0.6667 0.3333 0.4750(4) 1. 1 d
O4 O2- 3 d 0.8915(2) 0.5275(2) 0.7949(4) 1. 1 d
O5 O2- 1 b 0.3333 0.6667 0.6068(5) 1. 2 d
O6 O2- 3 d 0.0261(2) 0.4320(2) 0.1883(4) 1. 2 d
B1 B3+ 1 c 0.6667 0.3333 0.7135(5) 1. 0 d
Li1 Li1+ 1 b 0.3333 0.6667 0.2895(8) 1. 0 d
H1 H1+ 1 a 0. 0. 0.576(9) 1. 0 d
H2 H1+ 3 d 0.110(17) 0.092(18) 0.747(13) 0.333 0 d
H3 H1+ 3 d 0.013(7) 0.122(7) 0.211(7) 0.667 0 d
H4 H1+ 3 d 0.568(14) 0.197(13) 0.440(11) 0.333 0 d
H5 H1+ 3 d 0.746(9) 0.107(5) 0.779(4) 1. 0 d
H6 H1+ 3 d 0.394(7) 0.589(7) 0.667(6) 0.667 0 d
H7 H1+ 3 d 0.929(5) 0.419(5) 0.286(5) 1. 0 d
H8 H1+ 3 d 0.458(5) 0.017(5) 0.081(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
B3+ 3.000
Li1+ 1.000
H1+ 1.000
|
1004128.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004128
loop_
_publ_author_name
'Trehoux, J'
'Abraham, F'
'Thomas, D'
_publ_section_title
;
Synthese et caracterisation de nouvelles phases du diagramme (K ou Na)-
Bi-O
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1235
_journal_page_last 1243
_journal_paper_doi 10.1016/0025-5408(82)90158-1
_journal_volume 17
_journal_year 1982
_chemical_formula_structural
;
(Na1.09 Bi.51) (Bi.09 Bi1.91) O6.21 (H2 O).65
;
_chemical_formula_sum 'Bi2.51 H1.3 Na1.09 O6.86'
_chemical_name_systematic 'Sodium bismuth oxide hydrate *'
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.94
_cell_length_b 10.94
_cell_length_c 10.94
_cell_volume 1309.3
_refine_ls_R_factor_all 0.048
_cod_original_sg_symbol_H-M 'F d -3 m Z'
_cod_original_formula_sum 'H1.3 Bi2.51 Na1.09 O6.86'
_cod_database_code 1004128
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
y,z,x
1/4-y,1/4-z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
z,x,y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
z,1/4-x,1/4-y
x,z,y
x,1/4-z,1/4-y
1/4-x,1/4-z,y
1/4-x,z,1/4-y
y,x,z
1/4-y,x,1/4-z
y,1/4-x,1/4-z
1/4-y,1/4-x,z
z,y,x
1/4-z,1/4-y,x
1/4-z,y,1/4-x
z,1/4-y,1/4-x
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
-y,-z,-x
3/4+y,3/4+z,-x
-y,3/4+z,3/4+x
3/4+y,-z,3/4+x
-z,-x,-y
3/4+z,-x,3/4+y
3/4+z,3/4+x,-y
-z,3/4+x,3/4+y
-x,-z,-y
-x,3/4+z,3/4+y
3/4+x,3/4+z,-y
3/4+x,-z,3/4+y
-y,-x,-z
3/4+y,-x,3/4+z
-y,3/4+x,3/4+z
3/4+y,3/4+x,-z
-z,-y,-x
3/4+z,3/4+y,-x
3/4+z,-y,3/4+x
-z,3/4+y,3/4+x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-y,3/4-z,1/2+x
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,x
y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
1/4-y,1/2+z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-z,1/2+x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,y
z,3/4-x,3/4-y
1/2+z,1/4-x,3/4-y
1/2+z,3/4-x,1/4-y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
1/4-x,3/4-z,1/2+y
3/4-x,1/4-z,1/2+y
3/4-x,3/4-z,y
1/4-x,1/2+z,3/4-y
3/4-x,z,3/4-y
3/4-x,1/2+z,1/4-y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
1/4-y,1/2+x,3/4-z
3/4-y,x,3/4-z
3/4-y,1/2+x,1/4-z
y,3/4-x,3/4-z
1/2+y,1/4-x,3/4-z
1/2+y,3/4-x,1/4-z
1/4-y,3/4-x,1/2+z
3/4-y,1/4-x,1/2+z
3/4-y,3/4-x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
1/4-z,3/4-y,1/2+x
3/4-z,1/4-y,1/2+x
3/4-z,3/4-y,x
1/4-z,1/2+y,3/4-x
3/4-z,y,3/4-x
3/4-z,1/2+y,1/4-x
z,3/4-y,3/4-x
1/2+z,1/4-y,3/4-x
1/2+z,3/4-y,1/4-x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4+y,1/4+z,1/2-x
1/4+y,3/4+z,1/2-x
1/4+y,1/4+z,-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
3/4+y,1/2-z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,1/2-x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,1/4+x,1/4+y
1/2-z,3/4+x,1/4+y
1/2-z,1/4+x,3/4+y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4+x,1/2-z,1/4+y
1/4+x,-z,1/4+y
1/4+x,1/2-z,3/4+y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/4+x,1/4+z
1/2-y,3/4+x,1/4+z
1/2-y,1/4+x,3/4+z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
1/4+z,1/4+y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
-z,1/4+y,1/4+x
1/2-z,3/4+y,1/4+x
1/2-z,1/4+y,3/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 16 d 0.5 0.5 0.5 0.545 0 d
Bi1 Bi3+ 16 d 0.5 0.5 0.5 0.255 0 d
Bi2 Bi3+ 16 c 0. 0. 0. 0.055 0 d
Bi3 Bi5+ 16 c 0. 0. 0. 0.945 0 d
O1 O2- 48 f 0.323(2) 0.125 0.125 1. 0 d
O2 O2- 32 e 0.41(1) 0.41(1) 0.41(1) 0.05 0 d
O3 O2- 32 e 0.41(1) 0.41(1) 0.41(1) 0.165 2 d
H1 H1+ 32 e -1. -1. -1. 0.33 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Bi3+ 3.000
Bi5+ 5.000
O2- -2.000
H1+ 1.000
|
1004129.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004129
loop_
_publ_author_name
'Trehoux, J'
'Abraham, F'
'Thomas, D'
_publ_section_title
;
Synthese et caracterisation de nouvelles phases du diagramme (K ou Na)-
Bi-O
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1235
_journal_page_last 1243
_journal_paper_doi 10.1016/0025-5408(82)90158-1
_journal_volume 17
_journal_year 1982
_chemical_formula_structural 'K (Bi O3) (H2 O).25'
_chemical_formula_sum 'Bi H0.5 K O3.25'
_chemical_name_systematic 'Potassium catena-bismuthate 0.25-hydrate'
_space_group_IT_number 201
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall 'P 2 2 3 -1n'
_symmetry_space_group_name_H-M 'P n -3 :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 10.035(15)
_cell_length_b 10.035
_cell_length_c 10.035
_cell_volume 1010.5
_exptl_crystal_density_meas 5.72
_refine_ls_R_factor_all 0.08
_cod_original_sg_symbol_H-M 'P n -3 S'
_cod_original_formula_sum 'H.5 Bi K O3.25'
_cod_database_code 1004129
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z
-x,-y,z
y,z,x
-y,-z,x
y,-z,-x
-y,z,-x
z,x,y
-z,x,-y
-z,-x,y
z,-x,-y
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-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-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 c 0.75 0.75 0.75 1. 0 d
K2 K1+ 8 e 0.14 0.14 0.14 1. 0 d
Bi1 Bi5+ 12 g 0.333 0.5 0. 1. 0 d
O1 O2- 12 f 0.365 0. 0. 1. 0 d
O2 O2- 24 h 0.29 0. 0.33 1. 0 d
O3 O2- 24 h -1. -1. -1. 0.125 2 dum
H1 H1+ 24 h -1. -1. -1. 0.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Bi5+ 5.000
O2- -2.000
H1+ 1.000
|
1004130.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004130
loop_
_publ_author_name
'Blin, J L'
'Lorriaux-Rubbens, A'
'Wallart, F'
'Wignacourt, J P'
_publ_section_title
;
Synthesis and structural investigation of the Eu1-x Bix V O4 scheelite
phase: X-ray diffraction, Raman scattering and Eu(3+) luminescence
;
_journal_coden_ASTM JMACEP
_journal_issue 3
_journal_name_full 'Journal of Materials Chemistry'
_journal_page_first 385
_journal_page_last 389
_journal_paper_doi 10.1039/jm9960600385
_journal_volume 6
_journal_year 1996
_chemical_formula_structural '(Eu0.28 Bi0.72) (V O4)'
_chemical_formula_sum 'Bi0.72 Eu0.28 O4 V'
_chemical_name_systematic 'Europium bismuth vanadate (0.28/0.72/1)'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.28296(9)
_cell_length_b 7.28296(9)
_cell_length_c 6.43407(10)
_cell_volume 341.3
_refine_ls_R_factor_all 0.025
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_original_formula_sum 'Bi.72 Eu.28 O4 V'
_cod_database_code 1004130
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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+ 4 b 0. 0.75 0.625 0.72 0 d
Eu1 Eu3+ 4 b 0. 0.75 0.625 0.28 0 d
V1 V5+ 4 a 0. 0.75 0.125 1. 0 d
O1 O2- 16 h 0.1779(7) 0.25 0.0428(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Eu3+ 3.000
V5+ 5.000
O2- -2.000
|
1004131.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004131
loop_
_publ_author_name
'Vannier, R N'
'Mairesse, G'
'Abraham, F'
'Nowogorocki, G'
_publ_section_title
;
Bi26 Mo10 Od solid solution type in the Bi2 O3 - Mo O3 - V2 O5 ternary
diagram
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 394
_journal_page_last 406
_journal_paper_doi 10.1006/jssc.1996.0133
_journal_volume 122
_journal_year 1996
_chemical_formula_structural 'Bi26 Mo10 O69'
_chemical_formula_sum 'Bi26 Mo10 O69'
_chemical_name_systematic 'Bismuth molybdenum oxide (26/10/69)'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 102.94(6)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 11.742(8)
_cell_length_b 5.800(7)
_cell_length_c 24.76999(5000)
_cell_volume 1644.1
_refine_ls_R_factor_all 0.048
_cod_database_code 1004131
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-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
Bi1 0.0129(6) 0.0004(4) 0.0041(4) 0.0123(6) -0.0014(4) 0.0129(5)
Bi2 0.0114(5) 0.0002(4) 0.0063(4) 0.0106(6) -0.0004(5) 0.0195(6)
Bi3 0.0190(5) 0.0022(4) 0.0039(4) 0.0135(5) 0.0010(5) 0.0132(6)
Bi4 0.0099(4) 0.0002(5) 0.0042(4) 0.0151(5) -0.0024(5) 0.0204(6)
Bi5 0.0094(4) 0.0017(4) 0.0051(4) 0.0155(5) 0.0044(5) 0.0166(5)
Bi6 0.0144(5) -0.0022(4) 0.0034(4) 0.0136(5) 0.0003(5) 0.0110(5)
Bi7 0.040(3) 0.004(3) 0.015(3) 0.074(4) .000(3) 0.023(4)
Mo1 0.0120(9) -0.0014(9) 0.0082(9) 0.019(2) 0.001(2) 0.029(2)
Mo2 0.041(2) 0.002(2) 0.005(2) 0.020(2) 0.002(2) 0.017(2)
Mo3 0.019(2) 0. 0.005(2) 0.019(2) 0. 0.032(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 g 0.04101(8) 0.4163(2) 0.32690(5) 1. 0 d
Bi2 Bi3+ 4 g 0.15779(8) 0.9151(2) 0.24587(5) 1. 0 d
Bi3 Bi3+ 4 g 0.24670(8) 0.0113(2) 0.40065(4) 1. 0 d
Bi4 Bi3+ 4 g 0.36084(7) 0.5026(2) 0.32328(5) 1. 0 d
Bi5 Bi3+ 4 g 0.26942(7) 0.5034(2) 0.16025(5) 1. 0 d
Bi6 Bi3+ 4 g 0.07778(7) 0.0081(2) 0.09138(4) 1. 0 d
Bi7 Bi3+ 4 g 0.5120(7) 0.478(2) 0.0101(2) 0.5 0 d
Mo1 Mo6+ 4 g 0.4180(2) -0.0045(5) 0.0775(2) 1. 0 d
Mo2 Mo6+ 4 g 0.8317(3) 0.5160(5) 0.0108(2) 1. 0 d
Mo3 Mo6+ 2 f 0.5 0.0078(8) 0.25 1. 0 d
O1 O2- 2 e 0. 0.727(4) 0.25 1. 0 d
O2 O2- 4 g 0.136(2) 0.261(3) 0.1582(8) 1. 0 d
O3 O2- 4 g 0.132(2) 0.755(4) 0.1539(9) 1. 0 d
O4 O2- 4 g 0.238(2) 0.769(3) 0.3362(8) 1. 0 d
O5 O2- 4 g 0.255(2) 0.589(4) 0.2440(8) 1. 0 d
O6 O2- 4 g 0.063(2) 0.066(3) 0.3674(8) 1. 0 d
O7 O2- 2 e 0. 0.239(5) 0.25 1. 0 d
O8 O2- 4 g 0.230(2) 0.269(4) 0.3350(9) 1. 0 d
O9 O2- 4 g 0.506(3) 0.735(8) 0.082(2) 1. 0 d
O10 O2- 4 g 0.379(4) 0.106(9) 0.013(3) 1. 0 d
O11 O2- 4 g 0.302(4) -0.024(8) 0.105(2) 1. 0 d
O12 O2- 4 g 0.528(4) 0.205(9) 0.099(3) 1. 0 d
O13 O2- 4 g 0.929(3) 0.303(8) 0.023(2) 1. 0 d
O14 O2- 4 g 0.800(3) 0.552(6) -0.058(2) 1. 0 d
O15 O2- 4 g 0.888(3) 0.755(6) 0.049(2) 1. 0 d
O16 O2- 4 g 0.710(3) 0.433(6) 0.032(2) 1. 0 d
O17 O2- 4 g 0.378(2) 0.166(5) 0.245(2) 1. 0 d
O18 O2- 4 g 0.482(4) 0.820(9) 0.194(3) 1. 0 d
O19 O2- 4 g -1. -1. -1. 0.25 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Mo6+ 6.000
O2- -2.000
|
1004132.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004132
loop_
_publ_author_name
'Tancret, N'
'Obbade, S'
'Bettahar, N'
'Abraham, F'
_publ_section_title
;
Synthesis and ab initio structure determination from powder X-ray
diffraction data of a new metallic mixed-valence platinum-lead oxide Pb
Pt2 O4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 309
_journal_page_last 318
_journal_paper_doi 10.1006/jssc.1996.0242
_journal_volume 124
_journal_year 1996
_chemical_formula_structural 'Pb Pt2 O4'
_chemical_formula_sum 'O4 Pb Pt2'
_chemical_name_systematic 'Lead diplatinum tetraoxide'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.178(2)
_cell_angle_beta 108.803(2)
_cell_angle_gamma 115.241(2)
_cell_formula_units_Z 2
_cell_length_a 6.1161(2)
_cell_length_b 6.6504(2)
_cell_length_c 5.5502(2)
_cell_volume 184.0
_refine_ls_R_factor_all 0.018
_cod_database_code 1004132
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 i 0.7500(5) 0.8609(4) 0.1430(5) 1. 0 d
Pt1 Pt3+ 1 g 0. 0.5 0.5 1. 0 d
Pt2 Pt2+ 1 f 0.5 0. 0.5 1. 0 d
Pt3 Pt3+ 1 c 0. 0.5 0. 1. 0 d
Pt4 Pt4+ 1 h 0.5 0.5 0.5 1. 0 d
O1 O2- 2 i 0.598(6) 0.282(5) 0.350(5) 1. 0 d
O2 O2- 2 i 0.336(6) 0.500(5) 0.120(6) 1. 0 d
O3 O2- 2 i 0.163(6) 0.850(5) 0.176(6) 1. 0 d
O4 O2- 2 i 0.127(6) 0.274(5) 0.481(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Pt3+ 3.000
Pt2+ 2.000
Pt4+ 4.000
O2- -2.000
|
1004133.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004133
loop_
_publ_author_name
'Boivin, J C'
'Conflant, P'
'Thomas, D'
_publ_section_title
;
Un nouveau compose contanant des chaine lineaires unidirectionnelles
d'atomes metalliques. Pt Bi1.6 Pb0.4 O4
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1503
_journal_page_last 1510
_journal_paper_doi 10.1016/0025-5408(76)90101-X
_journal_volume 11
_journal_year 1976
_chemical_formula_structural 'Pt (Bi1.6 Pb0.4) O3.8'
_chemical_formula_sum 'Bi1.6 O3.8 Pb0.4 Pt'
_chemical_name_systematic 'Platinum bismuth lead oxide (1/1.6/0.4/3.8)'
_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 8.765(2)
_cell_length_b 8.765(2)
_cell_length_c 5.650(1)
_cell_volume 434.1
_exptl_crystal_density_meas 10.3
_refine_ls_R_factor_all 0.036
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_original_formula_sum 'Bi1.6 O3.8 Pb.4 Pt'
_cod_database_code 1004133
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,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
Pb1 Pb2+ 8 f -0.08527(8) 0.08527 0.25 0.2 0 d
Bi1 Bi3+ 8 f -0.08527(8) 0.08527 0.25 0.8 0 d
Pt1 Pt2+ 4 c 0.25 0.25 0.0862(2) 1. 0 d
O1 O2- 16 g 0.451(2) 0.138(2) 0.094(3) 0.95 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
Pt2+ 2.000
O2- -2.000
|
1004134.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004134.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004134
loop_
_publ_author_name
'Vannier, R-N'
'Abraham, F'
'Nowogrocki, G'
'Mairesse, G'
_publ_section_title
;
New structural and electrical data on Bi-Mo mixed oxides with a
structure based on (B12 O14)(infinite) columns
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 294
_journal_page_last 304
_journal_paper_doi 10.1006/jssc.1998.8034
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi26 (Mo9.6 Bi0.4) O68.4'
_chemical_formula_sum 'Bi26.4 Mo9.6 O68.4'
_chemical_name_systematic 'Bismuth molybdenum oxide (26.4/9.6/68.4)'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 13
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 102.867(1)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 11.7525(2)
_cell_length_b 5.8005(1)
_cell_length_c 24.8024(4)
_cell_volume 1648.3
_refine_ls_R_factor_all 0.0476
_cod_database_code 1004134
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 4 g 0.0409(8) 0.416(2) 0.3261(4) 1. 0 d
Bi2 Bi3+ 4 g 0.1584(7) 0.920(2) 0.2456(3) 1. 0 d
Bi3 Bi3+ 4 g 0.2483(6) 0.008(2) 0.4013(3) 1. 0 d
Bi4 Bi3+ 4 g 0.3607(7) 0.502(2) 0.3241(3) 1. 0 d
Bi5 Bi3+ 4 g 0.2698(6) 0.501(2) 0.1597(3) 1. 0 d
Bi6 Bi3+ 4 g 0.0761(6) 0.004(2) 0.0908(3) 1. 0 d
Bi7 Bi3+ 4 g 0.522(2) 0.536(4) 0.009(1) 0.5 0 d
Mo1 Mo6+ 4 g 0.4162(7) -0.007(2) 0.0782(4) 0.96 0 d
Bi8 Bi3+ 4 g 0.4162(7) -0.007(2) 0.0782(4) 0.04 0 d
Mo2 Mo6+ 4 g 0.8329(8) 0.512(2) 0.0105(4) 0.96 0 d
Bi9 Bi3+ 4 g 0.8329(8) 0.512(2) 0.0105(4) 0.04 0 d
Mo3 Mo6+ 2 f 0.5 0.006(3) 0.25 0.96 0 d
Bi10 Bi3+ 2 f 0.5 0.006(3) 0.25 0.04 0 d
O1 O2- 2 e 0. 0.713(3) 0.25 1. 0 d
O2 O2- 4 g 0.1438(9) 0.258(2) 0.1584(5) 1. 0 d
O3 O2- 4 g 0.1264(9) 0.755(2) 0.1539(5) 1. 0 d
O4 O2- 4 g 0.237(1) 0.766(2) 0.3368(5) 1. 0 d
O5 O2- 4 g 0.2529(9) 0.591(2) 0.2424(5) 1. 0 d
O6 O2- 4 g 0.0610(9) 0.068(2) 0.3670(4) 1. 0 d
O7 O2- 2 e 0. 0.222(3) 0.25 1. 0 d
O8 O2- 4 g 0.235(1) 0.265(2) 0.3362(5) 1. 0 d
O9 O2- 4 g 0.514(2) -0.254(4) 0.0851(8) 1. 0 d
O10 O2- 4 g 0.384(2) 0.106(4) 0.0100(8) 1. 0 d
O11 O2- 4 g 0.304(2) -0.009(4) 0.1080(7) 1. 0 d
O12 O2- 4 g 0.531(2) 0.216(4) 0.0967(9) 1. 0 d
O13 O2- 4 g 0.932(2) 0.293(3) 0.0284(8) 1. 0 d
O14 O2- 4 g 0.799(2) 0.561(3) -0.0583(5) 1. 0 d
O15 O2- 4 g 0.885(2) 0.757(3) 0.0463(7) 1. 0 d
O16 O2- 4 g 0.708(2) 0.423(3) 0.0377(7) 1. 0 d
O17 O2- 4 g 0.375(2) 0.172(3) 0.2423(8) 1. 0 d
O18 O2- 4 g 0.478(2) -0.167(4) 0.1905(8) 1. 0 d
O19 O2- 4 g 0.485(6) 0.39(2) 0.182(2) 0.1 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Mo6+ 6.000
O2- -2.000
|
1004135.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004135
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 La0.225 O1.5'
_chemical_formula_sum 'Bi0.775 La0.225 O1.5'
_chemical_name_systematic 'Bismuth lanthanum oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 4.0242(2)
_cell_length_b 4.0242(2)
_cell_length_c 27.59999(100)
_cell_volume 387.1
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 La.225 O1.5'
_cod_database_code 1004135
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
La1 La3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2243(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.300(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.092(1) 0.82(2) 0 d
O3 O2- 6 c 0. 0. 0.441(2) 0.43(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
La3+ 3.000
O2- -2.000
|
1004136.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004136
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Pr0.225 O1.5'
_chemical_formula_sum 'Bi0.775 O1.5 Pr0.225'
_chemical_name_systematic 'Bismuth praseodymium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9975(1)
_cell_length_b 3.9975(1)
_cell_length_c 27.50899(100)
_cell_volume 380.7
_refine_ls_R_factor_all 0.069
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 O1.5 Pr.225'
_cod_database_code 1004136
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Pr1 Pr3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2244(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.302(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.095(1) 0.81(3) 0 d
O3 O2- 6 c 0. 0. 0.445(2) 0.44(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Pr3+ 3.000
O2- -2.000
|
1004137.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004137.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004137
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Nd0.225 O1.5'
_chemical_formula_sum 'Bi0.775 Nd0.225 O1.5'
_chemical_name_systematic 'Bismuth neodymium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9915(1)
_cell_length_b 3.9915(1)
_cell_length_c 27.463(1)
_cell_volume 378.9
_refine_ls_R_factor_all 0.069
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 Nd.225 O1.5'
_cod_database_code 1004137
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Nd1 Nd3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2247(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.303(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.097(1) 0.77(3) 0 d
O3 O2- 6 c 0. 0. 0.445(2) 0.48(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Nd3+ 3.000
O2- -2.000
|
1004138.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004138
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Sm0.225 O1.5'
_chemical_formula_sum 'Bi0.775 O1.5 Sm0.225'
_chemical_name_systematic 'Bismuth samarium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9783(2)
_cell_length_b 3.9783(2)
_cell_length_c 27.39099(200)
_cell_volume 375.4
_refine_ls_R_factor_all 0.084
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 O1.5 Sm.225'
_cod_database_code 1004138
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Sm1 Sm3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2248(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.305(2) 1. 0 d
O2 O2- 6 c 0. 0. 0.093(2) 0.70(4) 0 d
O3 O2- 6 c 0. 0. 0.445(2) 0.55(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Sm3+ 3.000
O2- -2.000
|
1004139.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004139
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Eu0.225 O1.5'
_chemical_formula_sum 'Bi0.775 Eu0.225 O1.5'
_chemical_name_systematic 'Bismuth europium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9736(2)
_cell_length_b 3.9736(2)
_cell_length_c 27.353(2)
_cell_volume 374.0
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 Eu.225 O1.5'
_cod_database_code 1004139
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Eu1 Eu3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2253(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.300(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.090(1) 0.81(2) 0 d
O3 O2- 6 c 0. 0. 0.450(2) 0.44(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Eu3+ 3.000
O2- -2.000
|
1004140.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004140
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Gd0.225 O1.5'
_chemical_formula_sum 'Bi0.775 Gd0.225 O1.5'
_chemical_name_systematic 'Bismuth gadolinium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9724(3)
_cell_length_b 3.9724(3)
_cell_length_c 27.33899(100)
_cell_volume 373.6
_refine_ls_R_factor_all 0.064
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 Gd.225 O1.5'
_cod_database_code 1004140
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Gd1 Gd3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2252(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.299(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.091(1) 0.78(2) 0 d
O3 O2- 6 c 0. 0. 0.446(1) 0.47(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Gd3+ 3.000
O2- -2.000
|
1004141.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004141
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Tb0.225 O1.5'
_chemical_formula_sum 'Bi0.775 O1.5 Tb0.225'
_chemical_name_systematic 'Bismuth terbium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9653(2)
_cell_length_b 3.9653(2)
_cell_length_c 27.31699(200)
_cell_volume 372.0
_refine_ls_R_factor_all 0.06
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 O1.5 Tb.225'
_cod_database_code 1004141
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Tb1 Tb3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2252(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.303(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.088(1) 0.78(2) 0 d
O3 O2- 6 c 0. 0. 0.447(2) 0.47(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Tb3+ 3.000
O2- -2.000
|
1004142.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004142
loop_
_publ_author_name
'Drache, M'
'Obbade, S'
'Wignacourt, J P'
'Conflant, P'
_publ_section_title
;
Structural and conductivity properties of Bi(0.775) Ln(0.225) O1.5
oxide conductors (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy) with
rhombohedral Bi-Sr-O type
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 349
_journal_page_last 359
_journal_paper_doi 10.1006/jssc.1998.8043
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Bi0.775 Dy0.225 O1.5'
_chemical_formula_sum 'Bi0.775 Dy0.225 O1.5'
_chemical_name_systematic 'Bismuth dysprosium oxide (0.78/0.23/1.5)'
_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 9
_cell_length_a 3.9649(2)
_cell_length_b 3.9649(2)
_cell_length_c 27.29599(200)
_cell_volume 371.6
_refine_ls_R_factor_all 0.071
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'Bi.775 Dy.225 O1.5'
_cod_database_code 1004142
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
Bi1 Bi3+ 3 a 0. 0. 0. 0.325 0 d
Dy1 Dy3+ 3 a 0. 0. 0. 0.675 0 d
Bi2 Bi3+ 6 c 0. 0. 0.2252(1) 1. 0 d
O1 O2- 6 c 0. 0. 0.300(1) 1. 0 d
O2 O2- 6 c 0. 0. 0.091(2) 0.72(2) 0 d
O3 O2- 6 c 0. 0. 0.452(2) 0.53(3) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Dy3+ 3.000
O2- -2.000
|
1004143.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004143
loop_
_publ_author_name
'Giraud, S'
'Wignacourt, J-P'
'Drache, M'
'Nowogrocki, G'
'Steinfink, H'
_publ_section_title
;
The stereochemical effect of 6s2 lone-pair electrons: the crystal
structure of a new lead bismuth oxyphosphate Pb4 Bi O4 P O4
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 80
_journal_page_last 88
_journal_paper_doi 10.1006/jssc.1998.7988
_journal_volume 142
_journal_year 1999
_chemical_formula_structural 'Pb4 Bi O4 (P O4)'
_chemical_formula_sum 'Bi O8 P Pb4'
_chemical_name_systematic 'Tetralead bismuth tetraoxide phosphate(V)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 100.19(1)
_cell_angle_beta 103.73(1)
_cell_angle_gamma 90.05(1)
_cell_formula_units_Z 2
_cell_length_a 6.215(1)
_cell_length_b 7.440(2)
_cell_length_c 10.498(2)
_cell_volume 463.6
_refine_ls_R_factor_all 0.0485
_cod_database_code 1004143
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0204(5) -0.0015(4) 0.0056(4) 0.0176(5) 0.0015(4) 0.0162(4)
Pb2 0.0203(5) 0.0046(4) 0.0047(4) 0.0199(5) 0.0045(4) 0.0164(5)
Pb3 0.0142(5) 0.0007(4) 0.0082(4) 0.0133(5) 0.0027(4) 0.0229(5)
Pb4 0.0147(5) 0.0046(4) 0.0109(4) 0.0176(5) 0.0107(4) 0.0324(6)
Bi1 0.0163(5) 0.0018(4) 0.0037(3) 0.0168(5) 0.0037(3) 0.0163(4)
P1 0.019(3) -0.001(3) 0.006(3) 0.013(3) 0.004(3) 0.022(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 i 0.2386(2) 0.0351(2) 0.70334(9) 1. 0 d
Pb2 Pb2+ 2 i 0.2321(2) 0.5641(2) 0.70344(9) 1. 0 d
Pb3 Pb2+ 2 i 0.73302 -0.3815(2) 0.96585(9) 1. 0 d
Pb4 Pb2+ 2 i 0.7347(2) 0.1154(2) 0.9644(1) 1. 0 d
Bi1 Bi3+ 2 i 0.3070(2) 0.2268(2) 0.4099(1) 1. 0 d
P1 P5+ 2 i 0.768(2) 0.2945(9) 0.6821(7) 1. 0 d
O1 O2- 2 i 0.650(3) 0.396(2) 0.078(2) 1. 0 d
O2 O2- 2 i 0.645(3) -0.106(3) 0.085(2) 1. 0 d
O3 O2- 2 i 0.034(3) -0.185(3) 0.743(2) 1. 0 d
O4 O2- 2 i 0.001(4) 0.306(3) 0.777(2) 1. 0 d
O5 O2- 2 i 0.484(4) 0.188(3) 0.254(3) 1. 0 d
O6 O2- 2 i 0.263(4) 0.563(4) 0.400(3) 1. 0 d
O7 O2- 2 i 0.735(4) 0.111(4) 0.590(3) 1. 0 d
O8 O2- 2 i 0.588(4) 0.308(3) 0.768(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Bi3+ 3.000
P5+ 5.000
O2- -2.000
|
1004144.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004144
loop_
_publ_author_name
'Touboul, M'
'Penin, N'
'Nowogrocki, G'
_publ_section_title
;
Crystal structure and thermal behavior of Cs2 (B4 O5 (O H)4)3 H2 O
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 260
_journal_page_last 265
_journal_paper_doi 10.1006/jssc.1998.8104
_journal_volume 143
_journal_year 1999
_chemical_formula_structural 'Cs2 (B4 O5 (O H)4) (H2 O)3'
_chemical_formula_sum 'B4 Cs2 H10 O12'
_chemical_name_systematic
;
Caesium tetrahydroxopentaoxoborate trihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 92.06(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.424(2)
_cell_length_b 11.378(3)
_cell_length_c 13.160(5)
_cell_volume 1260.5
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H10 B4 Cs2 O12'
_cod_database_code 1004144
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 e 0.26745(3) 0.05555(3) 0.48032(2) 1. 0 d
Cs2 Cs1+ 4 e 0.45359(4) 0.58447(3) 0.35863(3) 1. 0 d
B1 B3+ 4 e -0.1292(5) 0.8796(4) 0.0777(4) 1. 0 d
B2 B3+ 4 e 0.1022(5) 0.6555(4) 0.1972(3) 1. 0 d
B3 B3+ 4 e 0.1048(5) 0.8683(4) 0.1985(3) 1. 0 d
B4 B3+ 4 e -0.1384(5) 0.7691(4) 0.2360(3) 1. 0 d
O1 O2- 4 e -0.2058(4) 0.9237(3) -0.0085(2) 1. 0 d
O2 O2- 4 e 0.0273(3) 0.9044(2) 0.0975(2) 1. 0 d
O3 O2- 4 e -0.2182(3) 0.8138(2) 0.1407(2) 1. 0 d
O4 O2- 4 e 0.1835(3) 0.5509(2) 0.1929(3) 1. 0 d
O5 O2- 4 e 0.1882(3) 0.7556(2) 0.1858(2) 1. 0 d
O6 O2- 4 e -0.2617(3) 0.7490(3) 0.3085(2) 1. 0 d
O7 O2- 4 e -0.0565(3) 0.6560(2) 0.2148(2) 1. 0 d
O8 O2- 4 e -0.0205(3) 0.8545(2) 0.2720(2) 1. 0 d
O9 O2- 4 e 0.2214(3) 0.9553(2) 0.2282(2) 1. 0 d
O10 O2- 4 e 0.5211(5) 0.3946(4) 0.1540(3) 1. 0 d
O11 O2- 4 e 0.4659(5) 0.7874(5) 0.0714(3) 1. 0 d
O12 O2- 4 e 0.9360(6) 0.3256(4) 0.0293(3) 1. 0 d
H1 H1+ 4 e 0.178(6) 1.019(5) 0.237(4) 1. 0 d
H2 H1+ 4 e -0.150(7) 0.950(5) -0.040(5) 1. 0 d
H3 H1+ 4 e -0.219(6) 0.701(5) 0.354(4) 1. 0 d
H4 H1+ 4 e 0.134(7) 0.513(5) 0.201(5) 1. 0 d
H5 H1+ 4 e 0.601(8) 0.375(6) 0.192(5) 1. 0 d
H6 H1+ 4 e 0.442(8) 0.362(6) 0.179(5) 1. 0 d
H7 H1+ 4 e 0.553(8) 0.790(6) 0.119(6) 1. 0 d
H8 H1+ 4 e 0.388(8) 0.773(7) 0.110(6) 1. 0 d
H9 H1+ 4 e 0.847(8) 0.287(6) 0.032(5) 1. 0 d
H10 H1+ 4 e 0.933(8) 0.317(6) 0.092(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
B3+ 3.000
O2- -2.000
H1+ 1.000
|
1004145.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004145
loop_
_publ_author_name
'Renard, C'
'Daviero-Minaud, S'
'Abraham, F'
_publ_section_title
;
High-pressure synthesis and crystal structure of a new strontium
ruthenium oxide: Sr2 Ru3 O10
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 266
_journal_page_last 272
_journal_paper_doi 10.1006/jssc.1998.8105
_journal_volume 143
_journal_year 1999
_chemical_formula_structural 'Sr2 Ru3 O10'
_chemical_formula_sum 'O10 Ru3 Sr2'
_chemical_name_systematic
;
Distrontium diruthenium(VI) ruthenium(IV) oxide
;
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 105.3(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.985(3)
_cell_length_b 5.635(1)
_cell_length_c 6.452(6)
_cell_volume 385.2
_refine_ls_R_factor_all 0.032
_cod_database_code 1004145
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_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
Ru1 0.0065(5) 0. 0.0036(3) 0.0032(4) 0. 0.0042(4)
Ru2 0.0044(3) 0. 0.0030(2) 0.0036(3) 0. 0.0042(3)
Sr1 0.0068(4) 0. 0.0043(3) 0.0078(4) 0. 0.0100(4)
O1 0.013(2) 0.001(2) 0.005(2) 0.005(2) -0.002(2) 0.004(2)
O2 0.008(3) 0. 0.004(3) 0.017(3) 0. 0.007(3)
O3 0.003(3) 0. 0.002(2) 0.006(3) 0. 0.010(3)
O4 0.003(3) 0. 0.003(2) 0.008(3) 0. 0.014(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ru1 Ru4+ 2 a 0. 0. 0. 1. 0 d
Ru2 Ru6+ 4 h 0. 0.2299(1) 0.5 1. 0 d
Sr1 Sr2+ 4 i 0.67081(9) 0. 0.1455(1) 1. 0 d
O1 O2- 8 j -0.0193(4) 0.2458(8) 0.1915(7) 1. 0 d
O2 O2- 4 i 0.1918(7) 0. 0.116(1) 1. 0 d
O3 O2- 4 i 0.3839(6) 0. 0.475(1) 1. 0 d
O4 O2- 4 i 0.8611(6) 0. 0.459(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ru4+ 4.000
Ru6+ 6.000
Sr2+ 2.000
O2- -2.000
|
1004146.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004146
loop_
_publ_author_name
'Renard, C'
'Daviero-Minaud, S'
'Huve, M'
'Abraham, F'
_publ_section_title
;
Sr4 Ru3.05 O12: a new member of the hexagonal perovskite family
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 125
_journal_page_last 135
_journal_paper_doi 10.1006/jssc.1999.8132
_journal_volume 144
_journal_year 1999
_chemical_formula_structural 'Sr4 Ru3.05 O12'
_chemical_formula_sum 'O12 Ru3.05 Sr4'
_chemical_name_systematic 'Strontium ruthenium oxide (4/3.05/12)'
_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 5.566(2)
_cell_length_b 5.566(2)
_cell_length_c 18.18599(500)
_cell_volume 487.9
_exptl_crystal_density_meas 5.81
_refine_ls_R_factor_all 0.032
_cod_database_code 1004146
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
Sr1 Sr2+ 2 a 0. 0. 0. 1. 0 d
Sr2 Sr2+ 2 b 0.6667 0.3333 0.125(1) 1. 0 d
Sr3 Sr2+ 2 b 0.3333 0.6667 0.239(1) 1. 0 d
Sr4 Sr2+ 2 b 0.6667 0.3333 0.3560(8) 1. 0 d
Ru1 Ru5+ 2 b 0.3333 0.6667 0.0533(7) 1. 0 d
Ru2 Ru5+ 2 b 0.3333 0.6667 0.4292(7) 1. 0 d
Ru3 Ru5+ 2 a 0. 0. 0.1756(8) 0.50(3) 0 d
Ru4 Ru5+ 2 a 0. 0. 0.3094(8) 0.55(3) 0 d
O1 O2- 6 c 0.518(7) 0.482 -0.002(2) 1. 0 d
O2 O2- 6 c 0.176(4) -0.176 0.122(2) 1. 0 d
O3 O2- 6 c 0.839(2) 0.161 0.249(2) 1. 0 d
O4 O2- 6 c 0.166(4) -0.166 0.380(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ru5+ 5.246
O2- -2.000
|
1004147.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004147
loop_
_publ_author_name
'Mentre, O'
'Huve, M'
'Abraham, F'
_publ_section_title
;
Bidimensional cationic ordering and thermal dependence in $-beta- Pb(x)
V2 O5 bronzes
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 186
_journal_page_last 196
_journal_paper_doi 10.1006/jssc.1999.8241
_journal_volume 145
_journal_year 1999
_chemical_formula_structural 'Pb0.3 V2 O5'
_chemical_formula_sum 'O5 Pb0.3 V2'
_chemical_name_systematic 'Lead vanadium oxide (0.3/2/5) - $-beta'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.29(1)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 15.478(10)
_cell_length_b 3.644(5)
_cell_length_c 10.123(6)
_cell_volume 538.9
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'O5 Pb.3 V2'
_cod_database_code 1004147
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 i 0.00433(4) 0. 0.39454(6) 0.451(2) 0 d
V1 V5+ 4 i 0.33531(7) 0. 0.0982(1) 1. 0 d
V2 V5+ 4 i 0.11721(8) 0. 0.1157(1) 1. 0 d
V3 V5+ 4 i 0.28448(7) 0. 0.4081(1) 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 i 0.8133(3) 0. 0.0504(4) 1. 0 d
O3 O2- 4 i 0.6337(3) 0. 0.0776(4) 1. 0 d
O4 O2- 4 i 0.4351(3) 0. 0.2161(4) 1. 0 d
O5 O2- 4 i 0.2629(3) 0. 0.2219(4) 1. 0 d
O6 O2- 4 i 0.1096(3) 0. 0.2728(5) 1. 0 d
O7 O2- 4 i 0.7564(3) 0. 0.4245(5) 1. 0 d
O8 O2- 4 i 0.3944(3) 0. 0.4699(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V5+ 4.700
O2- -2.000
|
1004148.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004148.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004148
loop_
_publ_author_name
'Mentre, O'
'Huve, M'
'Abraham, F'
_publ_section_title
;
Bidimensional cationic ordering and thermal dependence in $-beta- Pb(x)
V2 O5 bronzes
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 186
_journal_page_last 196
_journal_paper_doi 10.1006/jssc.1999.8241
_journal_volume 145
_journal_year 1999
_chemical_formula_structural 'Pb0.304 V2 O5'
_chemical_formula_sum 'O5 Pb0.304 V2'
_chemical_name_systematic 'Lead vanadium oxide (0.3/2/5) - $-beta'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.29(1)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 15.478(10)
_cell_length_b 7.288(5)
_cell_length_c 10.123(6)
_cell_volume 1077.8
_refine_ls_R_factor_all 0.047
_cod_original_formula_sum 'O5 Pb.304 V2'
_cod_database_code 1004148
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 4 f 0.5040(1) 0.0032(1) 0.3948(2) 0.466(4) 0 d
Pb2 Pb2+ 2 e 0.00453(7) 0.75 0.3944(1) 0.892(5) 0 d
V1 V5+ 4 f 0.8314(3) 0.5012(2) 0.0964(5) 1. 0 d
V2 V5+ 2 e 0.3391(3) 0.75 0.1008(5) 1. 0 d
V3 V5+ 2 e 0.3381(3) 0.25 0.0984(5) 1. 0 d
V4 V5+ 4 f 0.6115(2) 0.4992(2) 0.1112(3) 1. 0 d
V5 V5+ 2 e 0.1213(3) 0.75 0.1155(4) 1. 0 d
V6 V5+ 2 e 0.1259(2) 0.25 0.1260(4) 1. 0 d
V7 V5+ 4 f 0.7800(3) 0.5017(2) 0.4036(4) 1. 0 d
V8 V5+ 2 e 0.2874(3) 0.75 0.4112(5) 1. 0 d
V9 V5+ 2 e 0.2906(3) 0.25 0.4144(4) 1. 0 d
O1 O2- 2 e -0.0002(8) 0.25 -0.005(1) 1. 0 d
O2 O2- 2 b 0.5 0. 0. 1. 0 d
O3 O2- 4 f 0.315(1) 0.001(1) 0.054(2) 1. 0 d
O4 O2- 2 e 0.807(1) 0.75 0.046(2) 1. 0 d
O5 O2- 2 e 0.815(1) 0.25 0.045(2) 1. 0 d
O6 O2- 4 f 0.130(1) 0.003(1) 0.075(2) 1. 0 d
O7 O2- 2 e 0.637(1) 0.75 0.080(2) 1. 0 d
O8 O2- 2 e 0.637(1) 0.25 0.079(2) 1. 0 d
O9 O2- 4 f 0.939(1) -0.010(1) 0.217(2) 1. 0 d
O10 O2- 2 e 0.432(2) 0.75 0.215(2) 1. 0 d
O11 O2- 2 e 0.430(2) 0.25 0.215(2) 1. 0 d
O12 O2- 4 f 0.760(1) 0.003(1) 0.222(2) 1. 0 d
O13 O2- 2 e 0.267(1) 0.75 0.221(2) 1. 0 d
O14 O2- 2 e 0.264(1) 0.25 0.222(2) 1. 0 d
O15 O2- 4 f 0.614(1) 0.003(1) 0.278(2) 1. 0 d
O16 O2- 2 e 0.108(1) 0.75 0.269(2) 1. 0 d
O17 O2- 2 e 0.101(1) 0.25 0.265(2) 1. 0 d
O18 O2- 4 f 0.251(1) .000(1) 0.423(2) 1. 0 d
O19 O2- 2 e 0.756(1) 0.75 0.421(2) 1. 0 d
O20 O2- 2 e 0.766(1) 0.25 0.431(2) 1. 0 d
O21 O2- 4 f 0.892(1) 0.014(1) 0.468(2) 1. 0 d
O22 O2- 2 e 0.395(1) 0.75 0.471(2) 1. 0 d
O23 O2- 2 e 0.397(1) 0.25 0.472(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
V5+ 4.696
O2- -2.000
|
1004149.cif | #------------------------------------------------------------------------------
#$Date: 2018-06-30 11:24:45 +0300 (Sat, 30 Jun 2018) $
#$Revision: 208739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004149
loop_
_publ_author_name
'Duribreux, I.'
'Dion, C.'
'Abraham, F.'
'Saadi, M.'
_publ_section_title
;
CsUV~3~O~11~, a new uranyl vanadate with a layered structure
;
_journal_coden_ASTM JSSCBI
_journal_issue 1
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 258
_journal_page_last 265
_journal_paper_doi 10.1006/jssc.1999.8349
_journal_volume 146
_journal_year 1999
_chemical_formula_structural 'Cs (U O2) (V O3)3'
_chemical_formula_sum 'Cs O11 U V3'
_chemical_name_systematic 'Caesium dioxouranium tris(vanadate)'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yab'
_space_group_name_H-M_alt 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 106.989(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.904(2)
_cell_length_b 6.8321(6)
_cell_length_c 12.095(2)
_cell_volume 941(2)
_exptl_crystal_density_diffrn 4.94
_exptl_crystal_density_meas 4.89(2)
_refine_ls_number_parameters 91
_refine_ls_number_reflns 3464
_refine_ls_R_factor_gt 0.046
_refine_ls_weighting_scheme unit
_refine_ls_wR_factor_gt 0.045
_reflns_number_gt 3464
_reflns_number_total 4118
_reflns_threshold_expression I>3\s(I)
_cod_depositor_comments
;
Merging information from entries 1004149 and 6000264; marking entry 6000264
as a duplicate of entry 1004149.
Antanas Vaitkus,
2018-06-30
Correcting the value of the _cell_length_b data item by changing it from
'6.821(6)' to '6.8321(6)' after consulting the original publication.
Antanas Vaitkus,
2018-06-30
;
_cod_database_code 1004149
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_adp_type
_atom_site_B_iso_or_equiv
U U6+ 4 e 0.30312(4) 0.0008(1) 0.18227(4) 1 d Bani 0.501(9)
Cs Cs1+ 4 e 0.1202(2) 0.7337(2) 0.4434(1) 1 d Bani 4.72(5)
V1 V5+ 4 e 0.3162(2) 0.5040(4) 0.2268(2) 1 d Bani 0.76(5)
V2 V5+ 4 e 0.0672(2) 0.2501(3) 0.2297(2) 1 d Bani 0.77(6)
V3 V5+ 4 e 0.5407(2) 0.7494(3) 0.1384(2) 1 d Bani 1.09(6)
O1 O2- 4 e 0.2596(8) 0.003(2) 0.0305(9) 1 d Biso 1.3(2)
O2 O2- 4 e 0.3463(8) -0.008(2) 0.3352(9) 1 d Biso 1.3(2)
O3 O2- 4 e 0.3556(9) 0.516(2) 0.365(1) 1 d Biso 2.1(2)
O4 O2- 4 e 0.1088(9) 0.251(2) 0.370(1) 1 d Biso 1.9(2)
O5 O2- 4 e 0.002(1) 0.248(1) -0.001(1) 1 d Biso 2.1(2)
O6 O2- 4 e 0.4069(9) 0.692(1) 0.185(1) 1 d Biso 0.8(2)
O7 O2- 4 e 0.2004(9) 0.691(1) 0.182(1) 1 d Biso 1.0(2)
O8 O2- 4 e 0.4097(9) 0.309(1) 0.194(1) 1 d Biso 1.0(2)
O9 O2- 4 e 0.2035(8) 0.309(1) 0.1935(9) 1 d Biso 0.7(2)
O10 O2- 4 e 0.0984(7) -0.003(2) 0.1911(8) 1 d Biso 0.9(1)
O11 O2- 4 e 0.0126(7) 0.503(2) 0.1903(8) 1 d Biso 0.8(1)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U 0.0038(2) 0.0032(2) 0.0126(2) 0.0003(2) 0.0033(1) 0.0002(3)
Cs 0.0970(12) 0.0463(8) 0.0268(8) 0.0058(9) 0.0025(8) -0.0043(7)
V1 0.0064(8) 0.0038(8) 0.0196(12) -0.0010(13) 0.0054(8) 0.0010(14)
V2 0.0030(9) 0.0041(9) 0.0239(15) 0.0003(8) 0.0065(10) 0.0002(10)
V3 0.0109(11) 0.0097(11) 0.0221(15) 0.0001(9) 0.0065(11) -0.0003(11)
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6
Cs1+ 1
V5+ 5
O2- -2
|
1004150.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004150
loop_
_publ_author_name
'Dupont, L'
'Hervieu, M'
'Pelloquin, D'
'Nowogrocki, G'
'Touboul, M'
_publ_section_title
;
Synthesis and crystal structure determination of Tl8 Nb27.2 O72 using
TEM and single-crystal x-ray diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 282
_journal_page_last 292
_journal_paper_doi 10.1006/jssc.1997.7638
_journal_volume 135
_journal_year 1998
_chemical_formula_structural 'Tl8 Nb27.2 O72'
_chemical_formula_sum 'Nb27.2 O72 Tl8'
_chemical_name_systematic 'Thallium niobium oxide (8/27.2/72)'
_space_group_IT_number 44
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 44
_symmetry_space_group_name_Hall 'I -2 -2'
_symmetry_space_group_name_H-M 'I m 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 7.534(7)
_cell_length_b 12.992(12)
_cell_length_c 15.555(12)
_cell_volume 1522.6
_refine_ls_R_factor_all 0.097
_cod_database_code 1004150
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,y,z
x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 c 0. 0.5 0.1221(3) 1. 0 d
Nb2 Nb5+ 4 c 0. 0.4920(4) 0.3720(4) 1. 0 d
Nb3 Nb5+ 8 e 0.2538(5) 0.2408(4) 0.1288(3) 1. 0 d
Nb4 Nb5+ 8 e 0.2395(4) 0.7375(4) 0.1219(3) 1. 0 d
Nb5 Nb5+ 2 b 0. 0.654(1) 0.5 0.475 0 d
Nb6 Nb5+ 2 a 0. 0.3285(8) 0. 0.625 0 d
Nb7 Nb5+ 2 b 0. 0.3254(8) 0.5 0.5 0 d
O1 O2- 4 c 0. 0.768(2) 0.104(2) 1. 0 d
O2 O2- 4 c 0. 0.448(3) 0.246(1) 1. 0 d
O3 O2- 8 e 0.187(2) 0.596(1) 0.141(1) 1. 0 d
O4 O2- 2 a 0. 0.503(3) 0. 1. 0 d
O5 O2- 4 c 0. 0.771(2) 0.395(1) 1. 0 d
O6 O2- 2 b 0.5 0.010(3) 0. 1. 0 d
O7 O2- 4 d 0.202(4) 0.205(2) 0. 1. 0 d
O8 O2- 4 c 0. 0.205(2) 0.148(2) 1. 0 d
O9 O2- 4 c 0. 0.204(2) 0.354(2) 1. 0 d
O10 O2- 8 e 0.180(3) 0.381(1) 0.106(1) 1. 0 d
O11 O2- 8 e 0.180(3) 0.381(1) 0.607(1) 1. 0 d
O12 O2- 8 e 0.184(3) 0.595(1) 0.640(1) 1. 0 d
O13 O2- 4 d 0.297(3) 0.705(2) 0. 1. 0 d
O14 O2- 8 e 0.215(5) 0.764(2) 0.252(1) 1. 0 d
Tl1 Tl1+ 8 e 0.074(2) -0.007(2) 0.010(2) 0.06 0 d
Tl2 Tl1+ 8 e 0.029(2) -0.040(1) 0.010(1) 0.08 0 d
Tl3 Tl1+ 8 e 0.028(2) 0.0302(6) 0.009(1) 0.11 0 d
Tl4 Tl1+ 8 e 0.067(3) -0.013(2) 0.514(1) 0.06 0 d
Tl5 Tl1+ 8 e 0.024(2) -0.0412(6) 0.508(1) 0.14 0 d
Tl6 Tl1+ 8 e 0.037(3) 0.026(2) 0.515(2) 0.05 0 d
Tl7 Tl1+ 8 e 0.034(6) -0.036(3) 0.227(2) 0.05 0 d
Tl8 Tl1+ 8 e 0.020(9) -0.018(2) 0.266(2) 0.09 0 d
Tl9 Tl1+ 8 e -0.037(1) 0.0110(6) 0.2516(3) 0.36 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
O2- -2.000
Tl1+ 1.000
|
1004151.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004151
loop_
_publ_author_name
'Touboul, M'
'Nowogrocki, G'
_publ_section_title
;
Dehydration process of Tl B5 O6 (O H)4 . 2(H2 O) and crystal structure
of Tl B5 O8
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 216
_journal_page_last 220
_journal_paper_doi 10.1006/jssc.1997.7682
_journal_volume 136
_journal_year 1998
_chemical_formula_structural 'Tl (B5 O8)'
_chemical_formula_sum 'B5 O8 Tl'
_chemical_name_systematic 'Thallium pentaborate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.557(3)
_cell_length_b 11.925(6)
_cell_length_c 14.734(19)
_cell_volume 1327.8
_refine_ls_R_factor_all 0.023
_cod_database_code 1004151
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Tl1 Tl1+ 8 c 0.06591(4) 0.20798(3) 0.12226(2) 1. 0 d
O1 O2- 8 c 0.4203(6) 0.2944(4) 0.0736(3) 1. 0 d
O2 O2- 8 c 0.6768(6) 0.1792(4) 0.0640(4) 1. 0 d
O3 O2- 8 c 0.9036(6) 0.4904(4) 0.0921(4) 1. 0 d
O4 O2- 8 c 0.4874(6) 0.4637(4) 0.1508(3) 1. 0 d
O5 O2- 8 c 0.4453(6) 0.1350(4) 0.1724(3) 1. 0 d
O6 O2- 8 c 0.6313(6) 0.2937(5) 0.1966(3) 1. 0 d
O7 O2- 8 c 0.3002(6) 0.4689(4) 0.0235(3) 1. 0 d
O8 O2- 8 c 0.1119(6) 0.4433(4) 0.2031(4) 1. 0 d
B1 B3+ 8 c 0.5797(10) 0.3995(6) 0.2129(6) 1. 0 d
B2 B3+ 8 c 0.5472(10) 0.2261(5) 0.1265(7) 1. 0 d
B3 B3+ 8 c 0.6917(10) 0.0704(7) 0.0445(6) 1. 0 d
B4 B3+ 8 c 0.4033(10) 0.4060(7) 0.0813(6) 1. 0 d
B5 B3+ 8 c 0.4775(10) 0.0259(7) 0.1565(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Tl1+ 1.000
O2- -2.000
B3+ 3.000
|
1004152.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004152.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004152
loop_
_publ_author_name
'Mentre, O'
'Abraham, F'
_publ_section_title
;
Synthesis, crystal structure, infrared characterization, and electrical
properties of the new Bi9 (V(1-x) P(x))2 Cl O18 series (0 <= x <= 1)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 34
_journal_page_last 45
_journal_paper_doi 10.1006/jssc.1997.7644
_journal_volume 136
_journal_year 1998
_chemical_formula_structural 'Bi9 V2 Cl O18'
_chemical_formula_sum 'Bi9 Cl O18 V2'
_chemical_name_systematic 'Bismuth vanadium chloride oxide'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 93.67(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.671(2)
_cell_length_b 5.463(1)
_cell_length_c 14.792(3)
_cell_volume 941.2
_refine_ls_R_factor_all 0.035
_cod_database_code 1004152
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_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
Bi1 0.0061(3) 0. 0.0004(2) 0.0112(4) 0. 0.0096(4)
Bi2 0.0085(3) 0. -0.0010(2) 0.0092(4) 0. 0.0064(3)
Bi3 0.0080(3) 0. 0.0010(2) 0.0216(5) 0. 0.0067(3)
Bi4 0.0064(3) 0. 0.0004(2) 0.0238(5) 0. 0.0068(3)
Bi5 0.0074(3) 0. 0.0005(3) 0.0250(5) 0. 0.0096(4)
Bi6 0.0102(3) 0. -0.0006(2) 0.0163(4) 0. 0.0055(3)
Bi7 0.0075(3) 0. 0.0001(2) 0.0114(4) 0. 0.0069(3)
Bi8 0.0078(3) 0. 0.0005(2) 0.0112(4) 0. 0.0099(4)
Bi9 0.0095(4) 0.0044(4) 0.0041(4) 0.0158(9) 0.0083(5) 0.0221(5)
V1 0.006(1) 0. -0.001(1) 0.008(2) 0. 0.008(2)
V2 0.006(1) 0. .000(1) 0.032(2) 0. 0.006(1)
Cl1 0.081(6) 0. 0.0004(4) 0.026(4) 0. 0.022(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 2 e 0.30514(6) 0.25 0.21706(5) 1. 0 d
Bi2 Bi3+ 2 e 0.54312(6) 0.25 0.65271(5) 1. 0 d
Bi3 Bi3+ 2 e 0.86075(6) 0.25 0.66356(5) 1. 0 d
Bi4 Bi3+ 2 e 0.95414(6) 0.25 0.15650(5) 1. 0 d
Bi5 Bi3+ 2 e 0.61437(6) 0.25 0.20042(6) 1. 0 d
Bi6 Bi3+ 2 e 0.26125(6) 0.25 0.47071(5) 1. 0 d
Bi7 Bi3+ 2 e 0.26166(6) 0.25 0.95538(5) 1. 0 d
Bi8 Bi3+ 2 e 0.96168(6) 0.25 0.41215(5) 1. 0 d
Bi9 Bi3+ 4 f 0.55723(8) 0.3057(2) 0.91299(8) 0.5 0 d
V1 V5+ 2 e 0.1984(2) 0.25 0.7196(2) 1. 0 d
V2 V5+ 2 e 0.8609(3) 0.25 0.9070(3) 1. 0 d
Cl1 Cl1- 2 e 0.5715(8) 0.25 0.4330(5) 1. 0 d
O1 O2- 4 f 0.5995(8) -0.003(2) 0.0861(7) 1. 0 d
O2 O2- 4 f 0.4538(7) -0.001(2) 0.2279(7) 1. 0 d
O3 O2- 4 f 0.2950(8) 0.505(2) 0.3599(7) 1. 0 d
O4 O2- 4 f 0.1047(8) 0.493(2) 0.4526(7) 1. 0 d
O5 O2- 2 e 0.3613(15) 0.25 0.0768(14) 1. 0 d
O6 O2- 2 e 0.7612(16) 0.25 0.8196(15) 1. 0 d
O7 O2- 4 f 0.1872(10) 0.004(3) 0.2101(9) 1. 0 d
O8 O2- 2 e 0.0466(15) 0.25 0.2814(13) 1. 0 d
O9 O2- 2 e 0.0975(17) 0.25 0.6333(15) 1. 0 d
O10 O2- 2 e 0.3311(16) 0.25 0.6865(15) 1. 0 d
O11 O2- 4 f 0.9880(18) 0.151(5) 0.8818(16) 0.5 0 d
O12 O2- 4 f 0.8725(18) 0.586(5) 0.9136(16) 0.5 0 d
O13 O2- 4 f 0.8109(20) 0.165(5) 1.0025(17) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
V5+ 5.000
Cl1- -1.000
O2- -2.000
|
1005000.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005000
loop_
_publ_author_name
'Torardi, C C'
'Fecketter, C'
'McCarroll, W H'
'DiSalvo, F J'
_publ_section_title
;
Structure and properties of Y~5~Mo~2~O~12~ and Gd~5~Mo~2~O~12~: Valence
oxides with structurally equivalent molybdenum atoms
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 332
_journal_page_last 342
_journal_paper_doi 10.1016/0022-4596(85)90284-1
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Y5 Mo2 O12'
_chemical_formula_sum 'Mo2 O12 Y5'
_chemical_name_systematic 'Pentayttrium dimolybdenum dodecaoxide'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 108.034(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.2376(7)
_cell_length_b 5.7177(8)
_cell_length_c 7.4835(5)
_cell_volume 497.9
_refine_ls_R_factor_all 0.058
_cod_database_code 1005000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Mo1 0.21(2) 0. -0.02(1) 0.43(1) 0. 0.20(2)
Y1 0.25(5) 0. -0.07(2) 0.37(2) 0. 0.20(2)
Y2 0.23(2) 0. 0.03(2) 0.42(2) 0. 0.34(2)
Y3 0.28(3) 0. -0.02(3) 0.64(4) 0. 0.18(3)
O1 0.21(11) 0.03(11) 0.06(10) 0.71(14) -0.02(11) 0.49(12)
O2 0.5(1) 0.1(1) .0(1) 0.4(1) 0.1(1) 0.4(1)
O3 0.7(2) 0. 0.2(1) 0.8(2) 0. 0.3(2)
O4 0.3(2) 0. 0.1(1) 0.6(2) 0. 0.2(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
Mo1 Mo4+ 4 g 0. 0.7183(1) 0. 1. 0 d
Y1 Y3+ 4 i 0.19364(6) 0. 0.36027(9) 1. 0 d
Y2 Y3+ 4 i 0.81488(8) 0. 0.17640(9) 1. 0 d
Y3 Y3+ 2 d 0. 0.5 0.5 1. 0 d
O1 O2- 8 j 0.6630(3) 0.2544(7) 0.0818(5) 1. 0 d
O2 O2- 8 j 0.8454(3) 0.7513(7) 0.4245(5) 1. 0 d
O3 O2- 4 i 0.5002(4) 0. 0.7971(7) 1. 0 d
O4 O2- 4 i 0.0006(4) 0. 0.1816(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.500
Y3+ 3.000
O2- -2.000
|
1005001.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005001
loop_
_publ_author_name
'Chern, M Y'
'Disalvo, F J'
_publ_section_title
;
Synthesis, structure, electric and magnetic properties of CaNiN
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 459
_journal_page_last 464
_journal_paper_doi 10.1016/0022-4596(90)90242-P
_journal_volume 88
_journal_year 1990
_chemical_formula_structural 'Ca Ni N'
_chemical_formula_sum 'Ca N Ni'
_chemical_name_systematic 'Calcium nickel(I) nitride'
_space_group_IT_number 131
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 131
_symmetry_space_group_name_Hall '-P 4c 2'
_symmetry_space_group_name_H-M 'P 42/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.5809(2)
_cell_length_b 3.5809(2)
_cell_length_c 7.0096(3)
_cell_volume 89.9
_exptl_crystal_density_meas 4.13
_cod_database_code 1005001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,1/2+z
y,-x,1/2+z
-x,y,-z
x,-y,-z
y,x,1/2-z
-y,-x,1/2-z
-x,-y,-z
x,y,-z
y,-x,1/2-z
-y,x,1/2-z
x,-y,z
-x,y,z
-y,-x,1/2+z
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
Ca1 Ca2+ 2 e 0. 0. 0.25 1. 0 d
Ni1 Ni1+ 2 b 0.5 0.5 0. 1. 0 d
N1 N3- 2 c 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ni1+ 1.000
N3- -3.000
|
1005002.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005002
loop_
_publ_author_name
'Chern, M Y'
'DiSalvo, F J'
_publ_section_title
;
Synthesis, structure and properties of Ca~2~ZnN~2~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 528
_journal_page_last 533
_journal_paper_doi 10.1016/0022-4596(90)90250-2
_journal_volume 88
_journal_year 1990
_chemical_formula_structural 'Ca2 Zn N2'
_chemical_formula_sum 'Ca2 N2 Zn'
_chemical_name_systematic 'Dicalcium zinc nitride'
_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 3.5835(4)
_cell_length_b 3.5835(4)
_cell_length_c 12.6583(7)
_cell_volume 162.6
_refine_ls_R_factor_all 0.124
_cod_database_code 1005002
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
Zn1 Zn2+ 2 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 4 e 0. 0. 0.336 1. 0 d
N1 N3- 4 e 0. 0. 0.1455 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Ca2+ 2.000
N3- -3.000
|
1005003.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005003
loop_
_publ_author_name
'Li, J'
'Badding, M E'
'DiSalvo, F J'
_publ_section_title
;
New layered ternary niobium tellurides: synthesis, structure and
properties of NbMTe~2~ (M=Fe, Co)
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 1050
_journal_page_last 1054
_journal_paper_doi 10.1021/ic00032a024
_journal_volume 31
_journal_year 1992
_chemical_formula_structural 'Nb Co Te2'
_chemical_formula_sum 'Co Nb Te2'
_chemical_name_systematic 'Niobium(II) cobalt telluride'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-C 2ac 2'
_symmetry_space_group_name_H-M 'C m c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.840(1)
_cell_length_b 14.431(2)
_cell_length_c 6.237(1)
_cell_volume 705.6
_refine_ls_R_factor_all 0.029
_cod_database_code 1005003
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,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
1/2-x,y,1/2-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
Nb1 0.013(1) 0. 0. 0.021(1) 0.006(1) 0.017(1)
Co1 0.012(1) 0. 0. 0.016(1) .000(1) 0.016(1)
Te1 0.013(1) 0. -0.003(1) 0.015(1) 0. 0.020(1)
Te2 0.025(1) 0. 0. 0.021(1) 0.006(1) 0.017(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb2+ 8 d 0.2968(1) 0.5 0. 1. 0 d
Co1 Co2+ 8 f 0. 0.4413(1) 0.1473(1) 1. 0 d
Te1 Te2- 8 e 0.25 0.3393(1) 0.25 1. 0 d
Te2 Te2- 8 f 0.5 0.6127(1) 0.2518(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb2+ 2.000
Co2+ 2.000
Te2- -2.000
|
1005004.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005004
loop_
_publ_author_name
'Li, J'
'Badding, M E'
'DiSalvo, F J'
_publ_section_title
;
New layered ternary niobium tellurides: synthesis, structure and
properties of NbMTe~2~ (M=Fe, Co)
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 1050
_journal_page_last 1054
_journal_paper_doi 10.1021/ic00032a024
_journal_volume 31
_journal_year 1992
_chemical_formula_structural 'Nb Fe Te2'
_chemical_formula_sum 'Fe Nb Te2'
_chemical_name_systematic 'Niobium(II) iron telluride'
_space_group_IT_number 53
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 53
_symmetry_space_group_name_Hall '-P 2ac 2'
_symmetry_space_group_name_H-M 'P m n a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.922(1)
_cell_length_b 7.239(1)
_cell_length_c 6.243(1)
_cell_volume 358.0
_refine_ls_R_factor_all 0.041
_cod_database_code 1005004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
-x,y,z
1/2+x,-y,1/2+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
Nb1 0.017(1) 0. 0. 0.028(1) -0.008(1) 0.023(1)
Fe1 0.017(1) 0. 0. 0.025(1) -0.002(1) 0.019(1)
Te1 0.017(1) 0. 0.003(1) 0.019(1) 0. 0.019(1)
Te2 0.034(1) 0. 0. 0.024(1) 0.003(1) 0.016(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb2+ 4 f 0.7981(1) 0.5 0. 1. 0 d
Fe1 Fe2+ 4 h 0. 0.3836(3) 0.6465(2) 1. 0 d
Te1 Te2- 4 g 0.75 0.1808(1) 0.75 1. 0 d
Te2 Te2- 4 h 0. 0.7257(1) 0.7508(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb2+ 2.000
Fe2+ 2.000
Te2- -2.000
|
1005005.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005005
loop_
_publ_author_name
'Vennos, D A'
'DiSalvo, F J'
_publ_section_title 'Structure of lithium niobium nitride'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 610
_journal_page_last 612
_journal_volume 48
_journal_year 1992
_chemical_formula_structural 'Li7 Nb N4'
_chemical_formula_sum 'Li7 N4 Nb'
_chemical_name_systematic 'Lithium niobium nitride'
_space_group_IT_number 205
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 205
_symmetry_space_group_name_Hall '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P a -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.829(1)
_cell_length_b 9.829(1)
_cell_length_c 9.829(1)
_cell_volume 949.6
_refine_ls_R_factor_all 0.031
_cod_database_code 1005005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
y,z,x
1/2-y,-z,1/2+x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
-y,-z,-x
1/2+y,z,1/2-x
1/2-y,1/2+z,x
y,1/2-z,1/2+x
-z,-x,-y
z,1/2-x,1/2+y
1/2+z,x,1/2-y
1/2-z,1/2+x,y
loop_
_atom_site_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
Nb1 0.003(1) .000(1) 0. 0.003(1) 0. 0.003(1)
N1 0.005(2) 0.001(2) 0.001(2) 0.009(2) 0.003(2) 0.009(2)
N2 0.005(1) -0.002(2) -0.002(2) 0.005(1) -0.002(2) 0.005(1)
Li1 0.016(5) 0.002(4) 0.002(4) 0.015(5) 0.004(4) 0.018(5)
Li2 0.018(5) 0.001(4) -0.008(4) 0.013(4) 0.014(4) 0.020(5)
Li3 0.013(3) -0.002(4) -0.002(4) 0.013(3) -0.002(4) 0.013(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 8 c 0.3722(1) 0.3722(1) 0.3722(1) 1. 0 d
N1 N3- 24 d 0.2561(4) 0.0143(5) -0.0117(4) 1. 0 d
N2 N3- 8 c 0.2589(4) 0.2589(4) 0.2589(4) 1. 0 d
Li1 Li1+ 24 d 0.632(1) 0.1397(10) 0.1151(10) 1. 0 d
Li2 Li1+ 24 d 0.1190(11) -0.0988(10) 0.8652(11) 1. 0 d
Li3 Li1+ 8 c 0.1321(9) 0.1321(9) 0.1321(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
N3- -3.000
Li1+ 1.000
|
1005006.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005006
loop_
_publ_author_name
'Brese, N E'
'O'Keefe, M'
'Rauch, P'
'DiSalvo, F J'
_publ_section_title
;
Structure of Ta~3~N~5~ at 16 K by time-of-flight neutron diffraction
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 2291
_journal_page_last 2294
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'Ta3 N5'
_chemical_formula_sum 'N5 Ta3'
_chemical_name_systematic 'Tritantalum nitride'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.8862(1)
_cell_length_b 10.2118(2)
_cell_length_c 10.2624(3)
_cell_volume 407.3
_refine_ls_R_factor_all 0.043
_cod_database_code 1005006
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_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
Ta1 0.0048(3) 0. 0. 0.0083(3) 0. 0.0037(3)
Ta2 0.0037(2) 0. 0.01(2) 0.0075(2) 0. 0.0069(3)
N1 0.0080(3) 0. 0. 0.0086(3) 0. 0.0088(3)
N2 0.0136(2) 0. -0.0008(2) 0.0081(2) 0. 0.0083(2)
N3 0.0070(2) 0. 0.0012(2) 0.0083(2) 0. 0.0095(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
Ta1 Ta5+ 4 c 0. 0.1971(1) 0.25 1. 0 d
Ta2 Ta5+ 8 f 0. 0.13455(7) 0.55906(7) 1. 0 d
N1 N3- 4 c 0. 0.76322(7) 0.25 1. 0 d
N2 N3- 8 f 0. 0.04701(6) 0.11949(5) 1. 0 d
N3 N3- 8 f 0. 0.30862(6) 0.07378(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
N3- -3.000
|
1005007.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005007
loop_
_publ_author_name
'Badding, M E'
'Li, J'
'DiSalvo, F J'
'Zhou, W'
'Edwards, P P'
_publ_section_title
;
Characterization of TaFe~1.25~Te~3~, a new layered telluride with an
unusual metal network structure
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 313
_journal_page_last 324
_journal_paper_doi 10.1016/0022-4596(92)90106-6
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Ta Fe1.25 Te3'
_chemical_formula_sum 'Fe1.25 Ta Te3'
_chemical_name_systematic 'Tantalum iron telluride (1/1.3/3)'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.17(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.436(1)
_cell_length_b 3.638(1)
_cell_length_c 10.008(1)
_cell_volume 255.7
_refine_ls_R_factor_all 0.021
_cod_database_code 1005007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta0 2 e 0.8340(1) 0.25 0.3007(1) 1. 0 d
Fe1 Fe0 2 e 0.6147(2) 0.75 0.0890(1) 1. 0 d
Fe2 Fe0 2 e 0.7686(11) 0.25 -0.0047(7) 0.25 0 d
Te1 Te0 2 e 0.4392(1) 0.25 0.1860(1) 1. 0 d
Te2 Te0 2 e 0.9835(1) 0.75 0.1589(1) 1. 0 d
Te3 Te0 2 e 0.2179(1) 0.25 0.4970(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta0 0.000
Fe0 0.000
Te0 0.000
|
1005008.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005008
loop_
_publ_author_name
'Chern, M Y'
'DiSalvo, F J'
'Parise, J B'
'Goldstone, J A'
_publ_section_title
;
The structural distorsion of the anti-perovskite nitride Ca~3~AsN
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 426
_journal_page_last 435
_journal_paper_doi 10.1016/S0022-4596(05)80277-4
_journal_volume 96
_journal_year 1992
_chemical_formula_structural 'Ca3 As N'
_chemical_formula_sum 'As Ca3 N'
_chemical_name_systematic 'Calcium arsenide nitride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7159(2)
_cell_length_b 6.7110(2)
_cell_length_c 9.5198(2)
_cell_volume 429.1
_refine_ls_R_factor_all 0.054
_cod_database_code 1005008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.7171(3) 0.2821(3) 0.0209(1) 1. 0 d
Ca2 Ca2+ 4 c 0.0404(3) 0.4942(4) 0.25 1. 0 d
N1 N3- 4 b 0.5 0. 0. 1. 0 d
As1 As3- 4 a 0. 0.0168(2) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N3- -3.000
As3- -3.000
|
1005009.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005009
loop_
_publ_author_name
'Chern, M Y'
'DiSalvo, F J'
'Parise, J B'
'Goldstone, J A'
_publ_section_title
;
The structural distorsion of the anti-perovskite nitride Ca~3~AsN
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 426
_journal_page_last 435
_journal_paper_doi 10.1016/S0022-4596(05)80277-4
_journal_volume 96
_journal_year 1992
_chemical_formula_structural 'Ca3 As N'
_chemical_formula_sum 'As Ca3 N'
_chemical_name_systematic 'Calcium arsenide nitride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7250(2)
_cell_length_b 6.7198(2)
_cell_length_c 9.5335(1)
_cell_volume 430.8
_refine_ls_R_factor_all 0.103
_cod_database_code 1005009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.721(1) 0.279(1) 0.0171(4) 1. 0 d
Ca2 Ca2+ 4 c 0.0346(9) 0.4943(8) 0.25 1. 0 d
N1 N3- 4 b 0.5 0. 0. 1. 0 d
As1 As3- 4 a 0. 0.0100(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N3- -3.000
As3- -3.000
|
1005010.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005010
loop_
_publ_author_name
'Li, J'
'Badding, M E'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of Nb~3~SiTe~6~, a new layered ternary niobium
telluride compound
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 257
_journal_page_last 263
_journal_paper_doi 10.1016/0925-8388(92)90499-Y
_journal_volume 184
_journal_year 1992
_chemical_formula_structural 'Nb3 Si Te6'
_chemical_formula_sum 'Nb3 Si Te6'
_chemical_name_systematic 'Triniobium silicon hexatelluride'
_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 6.353(2)
_cell_length_b 13.938(5)
_cell_length_c 11.507(4)
_cell_volume 1018.9
_refine_ls_R_factor_all 0.048
_cod_database_code 1005010
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
Nb1 Nb0 4 c 0.8309(1) 0.75 0.1650(1) 1. 0 d
Nb2 Nb0 4 c 0.3050(1) 0.75 0.0334(1) 1. 0 d
Nb3 Nb0 4 c 0.0302(1) 0.75 0.6883(1) 1. 0 d
Si1 Si0 4 c 0.9251(1) 0.75 0.9254(1) 1. 0 d
Te1 Te0 8 d 0.1514(1) 0.6134(1) 0.1820(1) 1. 0 d
Te2 Te0 8 d 0.2017(1) 0.6161(1) 0.8450(1) 1. 0 d
Te3 Te0 8 d 0.6465(1) 0.6198(1) 0.0017(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb0 0.000
Si0 0.000
Te0 0.000
|
1005011.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005011
loop_
_publ_author_name
'Elder, S H'
'Doerrer, L H'
'DiSalvo, F J'
'Parise, J B'
'Guyomard, D'
'Tarascon, J M'
_publ_section_title
;
LiMoN~2~: the first metallic layered nitride
;
_journal_coden_ASTM CMATEX
_journal_issue 4
_journal_name_full 'Chemistry of Materials (1,1989-'
_journal_page_first 928
_journal_page_last 937
_journal_paper_doi 10.1021/cm00022a033
_journal_volume 4
_journal_year 1992
_chemical_formula_structural '(Li Mo) N2'
_chemical_formula_sum 'Li Mo N2'
_chemical_name_systematic 'Lithium molybdenum(V) dinitride'
_space_group_IT_number 146
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3'
_symmetry_space_group_name_H-M 'R 3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 2.8674(2)
_cell_length_b 2.8674(2)
_cell_length_c 15.801(2)
_cell_volume 112.5
_refine_ls_R_factor_all 0.057
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_database_code 1005011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo5+ 3 a 0. 0. 0. 0.850(5) 0 d
Li1 Li1+ 3 a 0. 0. 0. 0.150(5) 0 d
Mo2 Mo5+ 3 a 0. 0. 0.8290(18) 0.150(5) 0 d
Li2 Li1+ 3 a 0. 0. 0.8290(18) 0.850(5) 0 d
N1 N3- 3 a 0. 0. 0.2520(4) 1. 0 d
N2 N3- 3 a 0. 0. 0.4141(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo5+ 5.000
Li1+ 1.000
N3- -3.000
|
1005012.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005012
loop_
_publ_author_name
'Snyder, G J'
'Badding, M E'
'DiSalvo, F J'
_publ_section_title
;
Synthesis, structure and properties of Ba~6~Co~25~S~27~: a perovskite-
like superstructure of Co~8~S~6~ and Ba~6~S clusters
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2107
_journal_page_last 2110
_journal_paper_doi 10.1021/ic00037a024
_journal_volume 31
_journal_year 1992
_chemical_formula_structural 'Ba6 Co25 S27'
_chemical_formula_sum 'Ba6 Co25 S27'
_chemical_name_systematic 'Barium cobalt sulfide (6/25/27)'
_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 10.033(3)
_cell_length_b 10.033(3)
_cell_length_c 10.033(3)
_cell_volume 1009.9
_refine_ls_R_factor_all 0.026
_cod_database_code 1005012
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
Ba1 0.017(1) 0. 0. 0.017(1) 0. 0.012(1)
Co1 0.014(1) -0.001(1) .000(1) 0.018(1) -0.001(1) 0.014(1)
Co2 0.012(1) 0. 0. 0.012(1) 0. 0.012(1)
S1 0.015(1) 0. 0. 0.015(1) 0. 0.015(1)
S2 0.014(1) 0. 0. 0.012(1) 0.16(1) 0.014(1)
S3 0.016(1) 0.003(1) 0.003(1) 0.016(1) 0.003(1) 0.016(1)
S4 0.015(1) 0. 0. 0.015(1) 0. 0.012(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 f 0.5 0.5 0.19603(6) 1. 0 d
Co1 Co2+ 24 m 0.13220(5) 0.36218(7) 0.13220(5) 1. 0 d
Co2 Co2+ 1 a 0. 0. 0. 1. 0 d
S1 S2- 1 b 0.5 0.5 0.5 1. 0 d
S2 S2- 6 e 0. 0.2361(2) 0. 1. 0 d
S3 S2- 8 g 0.2767(1) 0.2767(1) 0.2767(1) 1. 0 d
S4 S2- 12 h 0. 0.5 0.2462(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 1.680
S2- -2.000
|
1005013.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005013
loop_
_publ_author_name
'Vennos, D A'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and characterization of a new ternary nitride, Ca~3~VN~3~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 401
_journal_page_last 401
_journal_paper_doi 10.1016/0022-4596(92)90118-F
_journal_volume 100
_journal_year 1992
_chemical_formula_structural 'Ca3 (V N3)'
_chemical_formula_sum 'Ca3 N3 V'
_chemical_name_systematic 'Tricalcium trinitridovanadate(III)'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.544
_cell_length_b 10.38
_cell_length_c 5.064
_cell_volume 449.1
_refine_ls_R_factor_all 0.032
_cod_database_code 1005013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V3+ 4 c 0. 0.3028 0.25 1. 0 d
N1 N3- 4 c 0. 0.127 0.25 1. 0 d
N2 N3- 8 g 0.8079 0.3747 0.25 1. 0 d
Ca1 Ca2+ 4 c 0. 0.1085 0.75 1. 0 d
Ca2 Ca2+ 8 g 0.2139 0.3841 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
N3- -3.000
Ca2+ 2.000
|
1005014.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005014
loop_
_publ_author_name
'Elder, S H'
'DiSalvo, F J'
'Parise, J B'
'Hriljac, J A'
'Richardsen, J W, jr.'
_publ_section_title
;
The synthesis and structural characterization of Na~3~WO~3~N
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 73
_journal_page_last 79
_journal_paper_doi 10.1006/jssc.1994.1011
_journal_volume 108
_journal_year 1994
_chemical_formula_structural 'Na3 (W O3 N)'
_chemical_formula_sum 'N Na3 O3 W'
_chemical_name_systematic 'Sodium trioxonitridotungstate'
_space_group_IT_number 31
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 31
_symmetry_space_group_name_Hall 'P 2ac -2'
_symmetry_space_group_name_H-M 'P m n 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.2481(3)
_cell_length_b 6.2728(3)
_cell_length_c 5.6493(2)
_cell_volume 256.9
_refine_ls_R_factor_all 0.0286
_cod_database_code 1005014
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 a 0. 0.828(1) 0. 1. 0 d
Na1 Na1+ 2 a 0.5 0.842(1) 0.9800(8) 1. 0 d
Na2 Na1+ 4 b 0.2456(4) 0.3326(7) 0.9758(7) 1. 0 d
O1 O2- 2 a 0. 0.1021(3) 0.8960(7) 0.75 0 d
N1 N3- 2 a 0. 0.1021(3) 0.8960(7) 0.25 0 d
O2 O2- 2 a 0.5 0.1752(6) 0.8139(6) 0.75 0 d
N2 N3- 2 a 0.5 0.1752(6) 0.8139(6) 0.25 0 d
O3 O2- 4 b 0.2054(2) 0.6919(2) 0.8988(5) 0.75 0 d
N3 N3- 4 b 0.2054(2) 0.6919(2) 0.8988(5) 0.25 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Na1+ 1.000
O2- -2.000
N3- -3.000
|
1005015.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005015
loop_
_publ_author_name
'Rouxel, J'
'Moelo, Y'
'Lafond, A'
'DiSalvo, F J'
'Meerschaut, A'
'Roesky, R'
_publ_section_title
;
Role of vacancies in misfit layered compounds: the case of the
gadolinium chromium sulfide compound
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3358
_journal_page_last 3363
_journal_paper_doi 10.1021/ic00093a026
_journal_volume 33
_journal_year 1994
_chemical_formula_analytical '(Gd S)1.27 (Cr S2)'
_chemical_formula_structural 'Gd0.957 S'
_chemical_formula_sum 'Gd0.957 S'
_chemical_name_systematic 'Gadolinium sulfide (0.96/1)'
_space_group_IT_number 64
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 64
_symmetry_space_group_name_Hall '-C 2ac 2'
_symmetry_space_group_name_H-M 'C m c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.454(1)
_cell_length_b 5.8098(6)
_cell_length_c 21.461(4)
_cell_volume 680.0
_refine_ls_R_factor_all 0.054
_cod_original_formula_sum 'Gd.957 S'
_cod_database_code 1005015
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,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
1/2-x,y,1/2-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Gd1 Gd2+ 8 f 0. 0.1631(2) 0.17048(6) 0.957(3) 0 d
S1 S2- 8 f 0.5 0.161(1) 0.1998(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd2+ 2.090
S2- -2.000
|
1005016.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005016
loop_
_publ_author_name
'Snyder, G J'
'Gelabert, M C'
'DiSalvo, F J'
_publ_section_title
;
Refined structure and properties of the layered Mott insulator Ba Co S2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 355
_journal_page_last 361
_journal_paper_doi 10.1006/jssc.1994.1380
_journal_volume 113
_journal_year 1994
_chemical_formula_structural 'Ba Co S2'
_chemical_formula_sum 'Ba Co S2'
_chemical_name_systematic 'Barium cobalt sulfide'
_space_group_IT_number 67
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 67
_symmetry_space_group_name_Hall '-C 2a 2'
_symmetry_space_group_name_H-M 'C m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.4413(3)
_cell_length_b 6.4926(3)
_cell_length_c 8.9406(3)
_cell_volume 373.9
_refine_ls_R_factor_all 0.045
_cod_database_code 1005016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,y,-z
1/2-x,-y,z
-x,-y,-z
-x,y,z
1/2+x,-y,z
1/2+x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
-x,1/2+y,-z
-x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
x,1/2-y,z
x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.019(2) 0. 0. 0.011(2) 0. 0.013(1)
Co1 0.023(3) 0. 0. 0.016(2) 0. 0.014(1)
S1 0.021(3) 0. 0. 0.009(2) 0. 0.011(2)
S2 0.013(2) 0. 0. 0.062(4) 0. 0.017(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 g 0. 0.25 0.1981(1) 1. 0 d
Co1 Co2+ 4 g 0. 0.25 0.5932(2) 1. 0 d
S1 S2- 4 g 0. 0.25 0.8496(4) 1. 0 d
S2 S2- 4 b 0.25 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
S2- -2.000
|
1005017.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005017
loop_
_publ_author_name
'Gordon, R A'
'DiSalvo, F J'
'Poettgen, R'
_publ_section_title
;
Crystal structure and physical properties of Ce3 Pd6 Sb5
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 16
_journal_page_last 22
_journal_paper_doi 10.1016/0925-8388(95)01689-9
_journal_volume 228
_journal_year 1995
_chemical_formula_structural 'Ce3 Pd6 Sb5'
_chemical_formula_sum 'Ce3 Pd6 Sb5'
_chemical_name_systematic 'Cerium palladium antimonide (3/6/5)'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ab 2a'
_symmetry_space_group_name_H-M 'P m m n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.481(2)
_cell_length_b 4.459(1)
_cell_length_c 10.050(1)
_cell_volume 604.1
_refine_ls_R_factor_all 0.022
_cod_original_sg_symbol_H-M 'P m m n Z'
_cod_database_code 1005017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
-x,-y,-z
1/2+x,-y,-z
-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
Ce1 Ce0 2 a 0.25 0.25 0.75756(3) 1. 0 d
Ce2 Ce0 4 f 0.57480(2) 0.25 0.75467(2) 1. 0 d
Pd1 Pd0 4 f 0.41109(3) 0.25 0.00819(4) 1. 0 d
Pd2 Pd0 2 b 0.25 0.75 0.01545(5) 1. 0 d
Pd3 Pd0 4 f 0.56761(3) 0.25 0.39730(4) 1. 0 d
Pd4 Pd0 2 b 0.25 0.75 0.47745(6) 1. 0 d
Sb1 Sb0 4 f 0.37627(2) 0.25 0.47697(3) 1. 0 d
Sb2 Sb0 4 f 0.58653(2) 0.25 0.13700(3) 1. 0 d
Sb3 Sb0 2 a 0.25 0.25 0.16899(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Pd0 0.000
Sb0 0.000
|
1005018.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005018
loop_
_publ_author_name
'McCarroll, W H'
'Podejko, K'
'Cheetham, A K'
'Thomas, D M'
'DiSalvo, F J'
_publ_section_title
;
The crystal structure of La3 Mo4.33 Al.67 O14 and the electronic
structure of La3 Mo4 X O14 (X=Si, Mo1/3 Al2/3; Al1/2 V1/2)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 241
_journal_page_last 252
_journal_paper_doi 10.1016/0022-4596(86)90237-9
_journal_volume 62
_journal_year 1986
_chemical_formula_structural 'La3 Mo4 (Mo.33 Al.67) O14'
_chemical_formula_sum 'Al0.67 La3 Mo4.33 O14'
_chemical_name_systematic
;
Lanthanum molybdenum aluminum oxide (3/4.3/.7/14)
;
_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 17.750(3)
_cell_length_b 5.6600(9)
_cell_length_c 11.070(2)
_cell_volume 1112.1
_refine_ls_R_factor_all 0.0343
_cod_original_formula_sum 'Al.67 La3 Mo4.33 O14'
_cod_database_code 1005018
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
La1 0.0058(2) 0. -0.0001(2) 0.0091(3) 0. 0.0052(2)
La2 0.0071(2) 0. -0.0002(2) 0.0099(3) 0. 0.0062(2)
La3 0.0044(2) 0. 0.0006(2) 0.0148(3) 0. 0.0215(4)
Mo1 0.0037(2) 0.0004(2) 0.0004(2) 0.0052(2) -0.0007(2) 0.0050(2)
Mo2 0.0034(3) 0. -0.0001(3) 0.0064(4) 0. 0.0049(3)
Mo3 0.0044(3) 0. 0.0005(3) 0.0075(2) 0. 0.0076(4)
Mo4 0.0316(27) 0. -0.0019(17) 0.0124(10) 0. 0.0134(23)
Al1 0.0316(27) 0. -0.0019(17) 0.0124(10) 0. 0.0134(23)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 0.33565(4) 0.25 0.13199(6) 1. 0 d
La2 La3+ 4 c 0.34657(4) 0.25 0.49908(6) 1. 0 d
La3 La3+ 4 c 0.53414(4) 0.25 0.69746(8) 1. 0 d
Mo1 Mo4+ 8 d 0.33906(3) 0.02356(10) 0.82069(6) 1. 0 d
Mo2 Mo4+ 4 c 0.21638(5) 0.25 0.86281(9) 1. 0 d
Mo3 Mo4+ 8 d 0.50834(5) 0.2219(7) 0.00788(11) 0.5 0 d
Mo4 Mo6+ 4 c 0.0548(5) 0.25 0.0968(8) 0.308 0 d
Al1 Al3+ 4 c 0.0662(8) 0.25 0.1114(15) 0.692 0 d
O1 O2- 4 c -0.0246(7) 0.25 0.0549(12) 1. 0 d
O2 O2- 4 c 0.1318(9) 0.25 0.9949(15) 0.7 0 d
O3 O2- 8 d 0.0850(18) -0.0149(35) 0.1859(16) 0.35 0 d
O4 O2- 4 c 0.2890(5) 0.75 0.7446(8) 1. 0 d
O5 O2- 4 c -0.2206(4) 0.25 0.7918(7) 1. 0 d
O6 O2- 8 d 0.1526(3) -0.0001(10) 0.8023(5) 1. 0 d
O7 O2- 8 d -0.2709(3) 0.5070(11) 0.0339(5) 1. 0 d
O8 O2- 4 c -0.0999(5) 0.75 0.5994(8) 1. 0 d
O9 O2- 8 d 0.0446(3) 0.0010(12) 0.6112(6) 1. 0 d
O10 O2- 4 c 0.0946(5) 0.75 0.4096(8) 1. 0 d
O11 O2- 4 c -0.0304(10) 0.25 0.0120(22) 1. 0 d
O12 O2- 4 c 0.1241(5) 0.25 0.9792(23) 0.3 0 d
O13 O2- 8 d 0.0809(36) -0.0084(72) 0.1812(53) 0.15 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo4+ 3.750
Mo6+ 6.000
Al3+ 3.000
O2- -2.000
|
1005019.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005019
loop_
_publ_author_name
'Yamane, H'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and crystal structure of Sr2 Zn N2 and Ba2 Zn N2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 375
_journal_page_last 379
_journal_paper_doi 10.1016/0022-4596(95)80055-T
_journal_volume 119
_journal_year 1995
_chemical_formula_structural 'Sr2 (Zn N2)'
_chemical_formula_sum 'N2 Sr2 Zn'
_chemical_name_systematic 'Strontium dinitridozincate'
_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 3.8568(2)
_cell_length_b 3.8568(2)
_cell_length_c 12.935(1)
_cell_volume 192.4
_refine_ls_R_factor_all 0.049
_cod_database_code 1005019
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
Sr1 0.007(1) 0. 0. 0.007(1) 0. 0.008(1)
Zn1 0.010(2) 0. 0. 0.010(2) 0. 0.006(2)
N1 0.010(5) 0. 0. 0.016(5) 0. 0.002(6)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 e 0. 0. 0.3409(1) 1. 0 d
Zn1 Zn2+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 4 e 0. 0. 0.1449(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Zn2+ 2.000
N3- -3.000
|
1005020.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005020
loop_
_publ_author_name
'Yamane, H'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and crystal structure of Sr2 Zn N2 and Ba2 Zn N2
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 375
_journal_page_last 379
_journal_paper_doi 10.1016/0022-4596(95)80055-T
_journal_volume 119
_journal_year 1995
_chemical_formula_structural 'Ba2 (Zn N2)'
_chemical_formula_sum 'Ba2 N2 Zn'
_chemical_name_systematic 'Barium dinitridozincate'
_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 4.152(1)
_cell_length_b 4.152(1)
_cell_length_c 13.055(3)
_cell_volume 225.1
_refine_ls_R_factor_all 0.039
_cod_database_code 1005020
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
Ba1 0.012(1) 0. 0. 0.012(1) 0. 0.005(1)
Zn1 0.012(2) 0. 0. 0.012(1) 0. 0.003(2)
N1 0.016(5) 0. 0. 0.016(5) 0. 0.017(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0. 0. 0.3443(1) 1. 0 d
Zn1 Zn2+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 4 e 0. 0. 0.1411(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Zn2+ 2.000
N3- -3.000
|
1005021.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005021
loop_
_publ_author_name
'Yamane, H'
'DiSalvo, F J'
_publ_section_title
;
Preparation and crystal structure of a new barium silicon nitride, Ba5
Si2 N6
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 33
_journal_page_last 36
_journal_paper_doi 10.1016/0925-8388(96)02242-6
_journal_volume 240
_journal_year 1996
_chemical_formula_structural 'Ba5 Si2 N6'
_chemical_formula_sum 'Ba5 N6 Si2'
_chemical_name_systematic 'Pentabarium disilicon nitride'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.159(1)
_cell_length_b 10.305(2)
_cell_length_c 15.292(3)
_cell_volume 970.6
_refine_ls_R_factor_all 0.037
_cod_database_code 1005021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.008(1) .000(1) 0.001(1) 0.011(1) -0.002(1) 0.009(1)
Ba2 0.018(1) 0.005(1) 0.002(1) 0.018(1) .000(1) 0.014(1)
Ba3 0.012(1) 0.001(1) 0.001(1) 0.009(1) .000(1) 0.011(1)
Si1 0.007(2) -0.001(2) 0.001(2) 0.007(2) 0.001(2) 0.006(2)
Si2 0.007(2) -0.002(2) .000(1) 0.008(2) -0.002(2) 0.007(2)
Ba4 0.009(1) 0.001(1) .000(1) 0.013(1) -0.004(1) 0.013(1)
Ba5 0.012(1) 0.001(1) 0.001(1) 0.011(1) .000(1) 0.010(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 a 0.0461(25) 0.5735(15) 0.1487(11) 1. 0 d
Ba1 Ba2+ 4 a 0.0771(2) 0.7988(1) 0.4340(1) 1. 0 d
Ba2 Ba2+ 4 a 0.0932(2) 0.1368(1) 0.5105(1) 1. 0 d
N2 N3- 4 a 0.1473(24) 0.0563(24) 0.0635(10) 1. 0 d
N3 N3- 4 a 0.1547(25) 0.2363(15) 0.2107(10) 1. 0 d
Ba3 Ba2+ 4 a 0.1606(2) 0.4633(1) 0.3187(1) 1. 0 d
Si1 Si4+ 4 a 0.1939(7) 0.1361(4) 0.3067(3) 1. 0 d
Si2 Si4+ 4 a 0.3098(8) 0.1193(4) 0.1466(3) 1. 0 d
N4 N3- 4 a 0.3540(24) 0.2133(14) 0.3862(10) 1. 0 d
N5 N3- 4 a 0.3564(23) 0.0198(15) 0.2444(10) 1. 0 d
Ba4 Ba2+ 4 a 0.4239(2) 0.4700(1) 0.0974(1) 1. 0 d
N6 N3- 4 a 0.5565(24) 0.1803(14) 0.105(1) 1. 0 d
Ba5 Ba2+ 4 a 0.6741(2) 0.2584(1) 0.2697(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Ba2+ 2.000
Si4+ 4.000
|
1005022.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005022
loop_
_publ_author_name
'Ehrlich, G M'
'Badding, M E'
'Brese, N E'
'Trail, S S'
'DiSalvo, F J'
_publ_section_title
;
Corrigendum to "New cerium nitride chlorides: Ce6 Cl12 N2 and Ce N Cl"
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 133
_journal_page_last 134
_journal_paper_doi 10.1016/0925-8388(95)02134-5
_journal_volume 235
_journal_year 1996
_chemical_formula_structural 'Ce3 Cl6 N'
_chemical_formula_sum 'Ce3 Cl6 N'
_chemical_name_systematic 'Tricerium hexachloride nitride'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.708(2)
_cell_length_b 11.233(2)
_cell_length_c 16.52699(300)
_cell_volume 1987.9
_refine_ls_R_factor_all 0.027
_cod_database_code 1005022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_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
Ce1 0.010(1) .000(1) 0.001(1) 0.018(1) -0.001(1) 0.013(1)
Ce2 0.013(1) -0.001(1) 0.001(1) 0.023(1) -0.002(1) 0.012(1)
Ce3 0.012(1) -0.001(1) .000(1) 0.017(1) 0.001(1) 0.018(1)
Cl1 0.016(1) 0.001(1) -0.005(1) 0.020(1) .000(1) 0.030(1)
Cl2 0.018(1) -0.007(1) 0.003(1) 0.039(1) -0.007(1) 0.016(1)
Cl3 0.017(1) -0.001(1) 0.003(1) 0.033(1) -0.004(1) 0.018(1)
Cl4 0.013(1) 0.001(1) -0.001(1) 0.021(1) .000(1) 0.019(1)
Cl5 0.023(1) .000(1) -0.005(1) 0.026(1) 0.003(1) 0.024(1)
Cl6 0.023(1) -0.004(1) 0.005(1) 0.024(1) 0.002(1) 0.024(1)
N1 0.011(2) -0.002(2) 0.003(2) 0.018(2) -0.001(2) 0.013(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
Ce1 Ce3+ 8 c 0.1409(1) 0.0219(1) 0.4367(1) 1. 0 d
Ce2 Ce3+ 8 c 0.3394(1) -0.0352(1) 0.1773(1) 1. 0 d
Ce3 Ce3+ 8 c 0.0132(1) 0.2105(1) 0.0484(1) 1. 0 d
Cl1 Cl1- 8 c 0.2519(1) 0.7834(1) 0.4544(1) 1. 0 d
Cl2 Cl1- 8 c 0.3711(1) 0.0608(1) 0.3399(1) 1. 0 d
Cl3 Cl1- 8 c 0.1034(1) -0.0805(1) 0.2722(1) 1. 0 d
Cl4 Cl1- 8 c 0.6418(1) -0.0309(1) 0.4471(1) 1. 0 d
Cl5 Cl1- 8 c 0.1691(1) 0.2105(1) 0.1878(1) 1. 0 d
Cl6 Cl1- 8 c 0.5311(1) 0.6882(1) 0.3758(1) 1. 0 d
N1 N3- 8 c 0.4481(4) -0.0929(4) 0.0612(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
Cl1- -1.000
N3- -3.000
|
1005023.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005023
loop_
_publ_author_name
'Elder, S H'
'Jobic, S'
'Brec, R'
'Gelabert, M'
'DiSalvo, F J'
_publ_section_title
;
Structural and electronic properties of K2 Ni3 S4, a pseudo-two
dimensional compound with a honeycomb-like arrangement
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 135
_journal_page_last 142
_journal_paper_doi 10.1016/0925-8388(95)02064-0
_journal_volume 235
_journal_year 1996
_chemical_formula_structural 'K2 (Ni3 S4)'
_chemical_formula_sum 'K2 Ni3 S4'
_chemical_name_systematic 'Dipotassium phyllo-tetrathiotriniccolate'
_space_group_IT_number 70
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-F 2uv 2vw'
_symmetry_space_group_name_H-M 'F d d d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.723(2)
_cell_length_b 10.040(3)
_cell_length_c 26.05899(700)
_cell_volume 1497.3
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'F d d d Z'
_cod_database_code 1005023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,3/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,3/4+y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
1/4-x,1/2+y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,3/4-y,1/2+z
3/4-x,1/4-y,1/2+z
3/4-x,3/4-y,z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ni1 0.0127(7) 0. 0. 0.0082(8) 0. 0.0143(7)
Ni2 0.0111(4) -0.0010(5) 0. 0.0076(5) 0. 0.0139(4)
K1 0.023(1) -0.002(2) 0. 0.020(1) 0. 0.022(1)
S1 0.0160(7) .000(1) 0.0002(8) 0.0107(8) -0.0006(6) 0.0143(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 8 a 0.125 0.125 0.125 1. 0 d
Ni2 Ni2+ 16 g 0.375 0.375 0.12443(5) 1. 0 d
K1 K1+ 16 g 0.625 0.125 0.04451(9) 1. 0 d
S1 S2- 32 h 0.1292(4) -0.0413(2) 0.06876(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
K1+ 1.000
S2- -2.000
|
1005024.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005024
loop_
_publ_author_name
'Gordon, R A'
'DiSalvo, F J'
'Poettgen, R'
_publ_section_title 'Physical properties of Ce Pd3 As2'
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 86
_journal_page_last 91
_journal_paper_doi 10.1016/0925-8388(95)02171-X
_journal_volume 236
_journal_year 1996
_chemical_formula_structural 'Ce Pd3 As2'
_chemical_formula_sum 'As2 Ce Pd3'
_chemical_name_systematic 'Cerium palladium arsenide (1/3/2)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 108.045(4)
_cell_angle_gamma 90
_cell_formula_units_Z 6
_cell_length_a 16.67299(200)
_cell_length_b 4.1205(4)
_cell_length_c 9.998(1)
_cell_volume 653.1
_refine_ls_R_factor_all 0.032
_cod_database_code 1005024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce3+ 4 i 0.15598(3) 0. 0.70284(6) 1. 0 d
Ce2 Ce3+ 2 a 0. 0. 0. 1. 0 d
Pd1 Pd1+ 4 i 0.04476(5) 0. 0.33466(8) 1. 0 d
Pd2 Pd1+ 4 i 0.22065(5) 0. 0.39307(8) 1. 0 d
Pd3 Pd1+ 4 i 0.32235(5) 0. 0.03232(8) 1. 0 d
Pd4 Pd1+ 4 i 0.62616(5) 0. 0.20334(8) 1. 0 d
Pd5 Pd1+ 2 d 0. 0.5 0.5 1. 0 d
As1 As3- 4 i 0.19986(6) 0. 0.12909(11) 1. 0 d
As2 As3- 4 i 0.36393(6) 0. 0.54658(10) 1. 0 d
As3 As3- 4 i 0.46347(6) 0. 0.21707(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
Pd1+ 1.000
As3- -3.000
|
1005025.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005025
loop_
_publ_author_name
'Ehrlich, G M'
'Badding, M E'
'Brese, N E'
'Trail, S S'
'DiSalvo, F J'
_publ_section_title
;
New cerium nitride chlorides: Ce6 Cl12 N2 and Ce N Cl
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 95
_journal_page_last 101
_journal_paper_doi 10.1016/0925-8388(94)90015-9
_journal_volume 206
_journal_year 1994
_chemical_formula_structural 'Ce3 Cl6 N1'
_chemical_formula_sum 'Ce3 Cl6 N'
_chemical_name_systematic 'Tricerium hexacachloride nitride'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.708(2)
_cell_length_b 11.233(2)
_cell_length_c 16.52699(300)
_cell_volume 1987.9
_refine_ls_R_factor_all 0.027
_cod_database_code 1005025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_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
Ce1 0.010(1) .000(1) 0.001(1) 0.018(1) -0.001(1) 0.013(1)
Ce2 0.013(1) -0.001(1) 0.001(1) 0.023(1) -0.002(1) 0.012(1)
Ce3 0.012(1) -0.001(1) .000(1) 0.017(1) 0.001(1) 0.018(1)
Cl1 0.016(1) 0.001(1) -0.005(1) 0.020(1) .000(1) 0.030(1)
Cl2 0.018(1) -0.007(1) 0.003(1) 0.039(1) -0.007(1) 0.016(1)
Cl3 0.017(1) -0.001(1) 0.003(1) 0.033(1) -0.004(1) 0.018(1)
Cl4 0.013(1) 0.001(1) -0.001(1) 0.021(1) .000(1) 0.019(1)
Cl5 0.023(1) .000(1) -0.005(1) 0.026(1) 0.003(1) 0.024(1)
Cl6 0.023(1) -0.004(1) 0.005(1) 0.024(1) 0.002(1) 0.024(1)
N1 0.011(2) -0.002(2) 0.003(2) 0.018(2) -0.001(2) 0.013(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
Ce1 Ce3+ 8 c 0.1409(1) 0.0219(1) 0.4367(1) 1. 0 d
Ce2 Ce3+ 8 c 0.3394(1) -0.0352(1) 0.1773(1) 1. 0 d
Ce3 Ce3+ 8 c 0.0132(1) 0.2105(1) 0.0484(1) 1. 0 d
Cl1 Cl1- 8 c 0.2519(1) 0.7834(1) 0.4544(1) 1. 0 d
Cl2 Cl1- 8 c 0.3711(1) 0.0608(1) 0.3399(1) 1. 0 d
Cl3 Cl1- 8 c 0.1034(1) -0.0805(1) 0.2722(1) 1. 0 d
Cl4 Cl1- 8 c 0.6418(1) -0.0309(1) 0.4471(1) 1. 0 d
Cl5 Cl1- 8 c 0.1691(1) 0.2105(1) 0.1878(1) 1. 0 d
Cl6 Cl1- 8 c 0.5311(1) 0.6882(1) 0.3758(1) 1. 0 d
N1 N3- 8 c 0.4481(4) -0.0929(4) 0.0612(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
Cl1- -1.000
N3- -3.000
|
1005026.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005026
loop_
_publ_author_name
'Gitzendanner, R L'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of a new quinary sulfide halide: La Ca2 Ge S4
Cl3
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2623
_journal_page_last 2626
_journal_paper_doi 10.1021/ic951184z
_journal_volume 35
_journal_year 1996
_chemical_formula_structural 'La Ca2 Ge S4 Cl3'
_chemical_formula_sum 'Ca2 Cl3 Ge La S4'
_chemical_name_systematic
;
Lanthanum dicalcium germanium tetrasulfide trichloride
;
_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 9.7311(14)
_cell_length_b 9.7311(14)
_cell_length_c 6.3366(13)
_cell_volume 519.6
_refine_ls_R_factor_all 0.028
_cod_database_code 1005026
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 La3+ 6 c 0.8118(1) 0.1882(1) 0.0720(1) 0.333 0 d
Ca1 Ca2+ 6 c 0.8118(1) 0.1882(1) 0.0720(1) 0.667 0 d
Ge1 Ge4+ 2 b 0.3333 0.6667 .0000(2) 1. 0 d
Cl1 Cl1- 6 c 0.1222(1) 0.8778(1) 0.1670(4) 1. 0 d
S1 S2- 2 b 0.3333 0.6667 0.3501(5) 1. 0 d
S2 S2- 6 c 0.5459(1) 0.4541(1) 0.3608(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Ge4+ 4.000
Cl1- -1.000
S2- -2.000
|
1005027.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005027
loop_
_publ_author_name
'Clarke, S J'
'Kowach, G R'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of two new strontium germanium nitrides: Sr3
Ge2 N2 and Sr2 Ge N2
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 7009
_journal_page_last 7012
_journal_paper_doi 10.1021/ic960518x
_journal_volume 35
_journal_year 1996
_chemical_formula_structural 'Sr3 Ge (Ge N2)'
_chemical_formula_sum 'Ge2 N2 Sr3'
_chemical_name_systematic 'Tristrontium germanide dinitridogermanate'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 112.42(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.032(2)
_cell_length_b 3.883(1)
_cell_length_c 9.648(2)
_cell_volume 312.8
_refine_ls_R_factor_all 0.106
_cod_database_code 1005027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 e 0.3165(2) 0.25 0.9442(3) 1. 0 d
Sr2 Sr2+ 2 e 0.5202(3) 0.25 0.6701(3) 1. 0 d
Sr3 Sr2+ 2 e 0.1175(4) 0.25 0.3522(3) 1. 0 d
Ge1 Ge4+ 2 e 0.7580(4) 0.25 0.3485(3) 1. 0 d
Ge2 Ge4- 2 e 0.9155(4) 0.25 0.9441(3) 1. 0 d
N1 N3- 2 e 0.6804(34) 0.25 0.5108(26) 1. 0 d
N2 N3- 2 e 0.5733(32) 0.25 0.1784(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ge4+ 4.000
Ge4- -4.000
N3- -3.000
|
1005028.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005028
loop_
_publ_author_name
'Clarke, S J'
'Kowach, G R'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of two new strontium germanium nitrides: Sr3
Ge2 N2 and Sr2 Ge N2
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 7009
_journal_page_last 7012
_journal_paper_doi 10.1021/ic960518x
_journal_volume 35
_journal_year 1996
_chemical_formula_structural 'Sr2 (Ge N2)'
_chemical_formula_sum 'Ge N2 Sr2'
_chemical_name_systematic 'Distrontium dinitridogermanate(II)'
_space_group_IT_number 135
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 135
_symmetry_space_group_name_Hall '-P 4c 2ab'
_symmetry_space_group_name_H-M 'P 42/m b c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.773(2)
_cell_length_b 11.773(2)
_cell_length_c 5.409(1)
_cell_volume 749.7
_refine_ls_R_factor_all 0.038
_cod_database_code 1005028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,1/2+z
1/2+x,1/2-y,z
1/2+y,1/2+x,1/2+z
x,y,-z
-y,x,1/2-z
1/2+x,1/2-y,-z
1/2+y,1/2+x,1/2-z
-x,-y,-z
y,-x,1/2-z
1/2-x,1/2+y,-z
1/2-y,1/2-x,1/2-z
-x,-y,z
y,-x,1/2+z
1/2-x,1/2+y,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
Sr1 Sr2+ 8 h 0.3671(1) 0.4190(1) 0. 1. 0 d
Sr2 Sr2+ 8 h 0.0224(1) 0.3482(1) 0. 1. 0 d
Ge1 Ge2+ 8 h 0.2559(1) 0.1514(1) 0. 1. 0 d
N1 N3- 8 h 0.0996(9) 0.1340(7) 0. 1. 0 d
N2 N3- 8 h 0.3353(9) 0.0131(7) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ge2+ 2.000
N3- -3.000
|
1005029.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005029
loop_
_publ_author_name
'Gelabert, M C'
'Brese, N E'
'DiSalvo, F J'
'Jobic, S'
'Deniard, P'
'Brec, R'
_publ_section_title
;
Polymorphism and superstructure in Ba Co S2-d
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 211
_journal_page_last 221
_journal_paper_doi 10.1006/jssc.1996.0377
_journal_volume 127
_journal_year 1996
_chemical_formula_analytical 'Ba0.991 Co1.00 S1.873'
_chemical_formula_structural 'Ba Co S2'
_chemical_formula_sum 'Ba Co S2'
_chemical_name_systematic 'Barium cobalt sulfide'
_space_group_IT_number 129
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a 2a'
_symmetry_space_group_name_H-M 'P 4/n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.568(1)
_cell_length_b 4.568(1)
_cell_length_c 8.942(2)
_cell_volume 186.6
_exptl_crystal_density_meas 4.5
_refine_ls_R_factor_all 0.025
_cod_original_sg_symbol_H-M 'P 4/n m m Z'
_cod_database_code 1005029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
x,1/2-y,z
1/2-x,1/2-y,z
y,x,z
1/2-y,x,z
y,1/2-x,z
1/2-y,1/2-x,z
-x,-y,-z
1/2+x,-y,-z
-x,1/2+y,-z
1/2+x,1/2+y,-z
-y,-x,-z
1/2+y,-x,-z
-y,1/2+x,-z
1/2+y,1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 c 0.25 0.25 0.6975(5) 1. 0 d
Co1 Co2+ 2 c 0.25 0.25 0.0933(2) 1. 0 d
S1 S2- 2 c 0.25 0.25 0.3488(3) 1. 0 d
S2 S2- 2 a 0.75 0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 2.000
S2- -2.000
|
1005030.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005030
loop_
_publ_author_name
'Gelabert, M C'
'Brese, N E'
'DiSalvo, F J'
'Jobic, S'
'Deniard, P'
'Brec, R'
_publ_section_title
;
Polymorphism and superstructure in Ba Co S2-d
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 211
_journal_page_last 221
_journal_paper_doi 10.1006/jssc.1996.0377
_journal_volume 127
_journal_year 1996
_chemical_formula_analytical 'Ba0.991 Co1.00 S1.873'
_chemical_formula_structural 'Ba Co S1.84'
_chemical_formula_sum 'Ba Co S1.84'
_chemical_name_systematic 'Barium cobalt sulfide (1/1/1.84)'
_space_group_IT_number 67
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 67
_symmetry_space_group_name_Hall '-C 2a 2'
_symmetry_space_group_name_H-M 'C m m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.4390(3)
_cell_length_b 6.4909(3)
_cell_length_c 8.9379(4)
_cell_volume 373.6
_exptl_crystal_density_meas 4.5
_refine_ls_R_factor_all 0.038
_cod_database_code 1005030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
1/2-x,y,-z
1/2-x,-y,z
-x,-y,-z
-x,y,z
1/2+x,-y,z
1/2+x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
-x,1/2+y,-z
-x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
x,1/2-y,z
x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 g 0. 0.25 0.1973(3) 1. 0 d
Co1 Co2+ 4 g 0. 0.25 0.5895(6) 1. 0 d
S1 S2- 4 g 0. 0.25 0.8433(9) 1. 0 d
S2 S2- 4 b 0.25 0.5 0.5 0.84(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Co2+ 1.680
S2- -2.000
|
1005031.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005031
loop_
_publ_author_name
'Yamane, H'
'DiSalvo, F J'
_publ_section_title
;
A barium germanium nitride, Ba3 Ge2 N2, containing (1-infinite)Ge(2-)
and (Ge N2)(4-) anions
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 69
_journal_page_last 74
_journal_paper_doi 10.1016/0925-8388(96)02326-2
_journal_volume 241
_journal_year 1996
_chemical_formula_structural 'Ba3 Ge (Ge N2)'
_chemical_formula_sum 'Ba3 Ge2 N2'
_chemical_name_systematic 'Tribarium digermanium dinitride'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 113.553(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.6196(6)
_cell_length_b 4.0466(2)
_cell_length_c 10.1337(5)
_cell_volume 361.6
_refine_ls_R_factor_all 0.029
_cod_database_code 1005031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.009(1) 0. 0.003(1) 0.011(1) 0. 0.010(1)
N1 0.021(5) 0. 0.009(4) 0.011(5) 0. 0.011(4)
N2 0.011(4) 0. 0.004(3) 0.013(5) 0. 0.008(4)
Ge1 0.007(1) 0. 0.001(1) 0.015(1) 0. 0.007(1)
Ge2 0.011(1) 0. 0.002(1) 0.010(1) 0. 0.013(1)
Ba2 0.009(1) 0. 0.001(1) 0.012(1) 0. 0.010(1)
Ba3 0.008(1) 0. 0.002(1) 0.011(1) 0. 0.009(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.0287(1) 0.25 0.1739(1) 1. 0 d
N1 N3- 2 e 0.0715(11) 0.25 0.6764(9) 1. 0 d
N2 N3- 2 e 0.183(1) 0.25 0.0003(9) 1. 0 d
Ge1 Ge2+ 2 e 0.2468(1) 0.25 0.8472(1) 1. 0 d
Ge2 Ge2- 2 e 0.4218(1) 0.25 0.4455(1) 1. 0 d
Ba2 Ba2+ 2 e 0.6143(1) 0.25 0.8558(1) 1. 0 d
Ba3 Ba2+ 2 e 0.8123(1) 0.25 0.4416(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
N3- -3.000
Ge2+ 2.000
Ge2- -2.000
|
1005032.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005032
loop_
_publ_author_name
'Yamane, H'
'DiSalvo, F J'
_publ_section_title 'Ba3 Ga2 N4'
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 760
_journal_page_last 761
_journal_volume 52
_journal_year 1996
_chemical_formula_structural 'Ba3 Ga2 N4'
_chemical_formula_sum 'Ba3 Ga2 N4'
_chemical_name_systematic 'Tribarium digallium nitride'
_space_group_IT_number 52
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 52
_symmetry_space_group_name_Hall '-P 2a 2bc'
_symmetry_space_group_name_H-M 'P n n a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.2010(12)
_cell_length_b 10.511(2)
_cell_length_c 10.070(2)
_cell_volume 656.3
_refine_ls_R_factor_all 0.029
_cod_database_code 1005032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,z
x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,y,-z
-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0068(2) -0.00213(14) 0.00064(14) 0.0102(2) -0.00179(13) 0.0104(2)
Ba2 0.0100(3) 0.0037(2) 0. 0.0145(2) 0. 0.0090(2)
Ga1 0.0049(4) -0.0010(3) 0. 0.0063(4) 0. 0.0064(4)
Ga2 0.0046(4) 0. 0. 0.0055(4) .0000(3) 0.0079(4)
N1 0.011(3) 0.001(2) 0.002(2) 0.006(2) -0.003(2) 0.011(2)
N2 0.011(3) -0.004(2) 0.004(2) 0.008(2) -0.003(2) 0.011(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
Ba1 Ba2+ 8 e 0.11102(7) 0.34415(3) 0.91335(4) 1. 0 d
Ba2 Ba2+ 4 c 0.25 0. 0.90519(6) 1. 0 d
Ga1 Ga3+ 4 c 0.25 0. 0.22957(10) 1. 0 d
Ga2 Ga3+ 4 d 0.1636(2) 0.25 0.25 1. 0 d
N1 N3- 8 e 0.3612(10) 0.1467(5) 0.1281(6) 1. 0 d
N2 N3- 8 e 0.0176(10) 0.0955(5) 0.3294(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ga3+ 3.000
N3- -3.000
|
1005033.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005033
loop_
_publ_author_name
'Gordon, R A'
'DiSalvo, F J'
_publ_section_title
;
Crystal structure and magnetic susceptibility of Ce8 Pd24 Sb
;
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 52
_journal_page_last 56
_journal_volume 51
_journal_year 1996
_chemical_formula_structural 'Ce8 Pd24 Sb'
_chemical_formula_sum 'Ce8 Pd24 Sb'
_chemical_name_systematic 'Cerium palladium antimonide (8/24/1)'
_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 8.461(1)
_cell_length_b 8.461(1)
_cell_length_c 8.461(1)
_cell_volume 605.7
_refine_ls_R_factor_all 0.022
_cod_database_code 1005033
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce0 8 g 0.25140(3) 0.25140(3) 0.25140(3) 1. 0 d
Pd1 Pd0 6 f 0.25552(8) 0.5 0.5 1. 0 d
Pd2 Pd0 6 e 0.31118(11) 0. 0. 1. 0 d
Pd3 Pd0 12 h 0.26675(7) 0.5 0. 1. 0 d
Sb1 Sb0 1 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Pd0 0.000
Sb0 0.000
|
1005034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005034
loop_
_publ_author_name
'Gelabert, M C'
'Ho, M H'
'Malik, A-S'
'DiSalvo, F J'
'Deniard, P'
'Brec, R'
_publ_section_title 'Structure and properties of Ba6 Ni25 S27'
_journal_coden_ASTM CEUJED
_journal_issue 11
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 1884
_journal_page_last 1889
_journal_paper_doi 10.1002/chem.19970031121
_journal_volume 3
_journal_year 1997
_chemical_formula_structural 'Ba6 Ni25 S27'
_chemical_formula_sum 'Ba6 Ni25 S27'
_chemical_name_systematic 'Barium nickel sulfide (6/25/27)'
_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 10.0565(2)
_cell_length_b 10.0565(2)
_cell_length_c 10.0565(2)
_cell_volume 1017.0
_refine_ls_R_factor_all 0.063
_cod_database_code 1005034
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 6 f 0.5 0.5 0.1945(2) 1. 0 d
Ni1 Ni2+ 1 a 0. 0. 0. 1. 0 d
Ni2 Ni2+ 24 m 0.1360(2) 0.3562(2) 0.1360(2) 1. 0 d
S1 S2- 1 b 0.5 0.5 0.5 1. 0 d
S2 S2- 6 e 0. 0.2377(5) 0. 1. 0 d
S3 S2- 8 g 0.2822(3) 0.2822(3) 0.2822(3) 1. 0 d
S4 S2- 12 h 0. 0.5 0.2416(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 1.680
S2- -2.000
|
1005035.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005035
loop_
_publ_author_name
'Clarke, S J'
'DiSalvo, F J'
_publ_section_title
;
Barium niobium nitride azide: Ba9 (NbN4)2 N (N3)
;
_journal_coden_ASTM ZKNSFT
_journal_name_full
;
Zeitschrift fuer Kristallographie - New Crystal Structures
;
_journal_page_first 109
_journal_page_last 310
_journal_volume 212
_journal_year 1997
_chemical_formula_structural 'Ba9 (Nb N4)2 N (N3)'
_chemical_formula_sum 'Ba9 N12 Nb2'
_chemical_name_systematic
;
Nonabarium tetranitridoniobate nitride azide
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 75.867(7)
_cell_angle_beta 85.690(12)
_cell_angle_gamma 87.868(13)
_cell_formula_units_Z 2
_cell_length_a 7.9979(11)
_cell_length_b 9.6273(12)
_cell_length_c 12.6441(14)
_cell_volume 941.3
_refine_ls_R_factor_all 0.045
_cod_database_code 1005035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0154(6) 0.0029(4) -0.0023(4) 0.0126(6) 0.0020(4) 0.0087(5)
Ba2 0.0141(6) 0.0016(4) -0.0017(4) 0.0114(6) 0.0017(4) 0.0089(5)
Ba3 0.0160(6) -0.0013(4) -0.0019(4) 0.0130(6) 0.0019(4) 0.0095(5)
Ba4 0.0244(6) -0.0011(5) -0.0029(4) 0.0129(6) 0.0028(4) 0.0087(6)
Ba5 0.0130(6) 0.0017(4) -0.0030(4) 0.0138(6) 0.0039(4) 0.0173(6)
Ba6 0.0151(6) 0.0020(4) -0.0014(4) 0.0116(6) 0.0028(4) 0.0097(5)
Ba7 0.0155(6) 0.0012(4) -0.0038(4) 0.0109(6) 0.0011(4) 0.0124(5)
Ba8 0.0142(6) 0.0013(4) -0.0016(4) 0.0143(6) -0.0007(4) 0.0100(5)
Ba9 0.0170(6) 0.0013(4) -0.0030(4) 0.0105(6) 0.0024(4) 0.0089(5)
Nb1 0.0109(7) 0.0009(6) -0.0021(6) 0.0087(8) 0.0031(6) 0.0048(7)
Nb2 0.0122(8) 0.0019(6) -0.0020(6) 0.0084(8) 0.0041(6) 0.0051(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.49877(11) 0.31963(10) 0.42215(7) 1. 0 d
Ba2 Ba2+ 2 i 0.47032(12) 0.62082(10) 0.12846(7) 1. 0 d
Ba3 Ba2+ 2 i 0.03505(12) 0.23792(10) 0.38091(7) 1. 0 d
Ba4 Ba2+ 2 i 0.25404(12) 0.01183(10) 0.00081(7) 1. 0 d
Ba5 Ba2+ 2 i 0.17130(12) 0.58103(10) 0.38265(8) 1. 0 d
Ba6 Ba2+ 2 i 0.46039(12) 0.93085(10) 0.27294(7) 1. 0 d
Ba7 Ba2+ 2 i 0.01646(12) 0.07014(10) 0.72210(7) 1. 0 d
Ba8 Ba2+ 2 i 0.00770(12) 0.38349(11) 0.89294(8) 1. 0 d
Ba9 Ba2+ 2 i 0.26964(12) 0.70884(10) 0.83999(7) 1. 0 d
Nb1 Nb5+ 2 i 0.2689(2) 0.29598(15) 0.12013(10) 1. 0 d
Nb2 Nb5+ 2 i 0.2703(2) 0.36480(14) 0.66384(10) 1. 0 d
N1 N3- 2 i 0.1930(16) 0.5478(14) 0.6991(10) 1. 0 d
N2 N3- 2 i 0.2951(16) 0.3632(14) 0.2527(11) 1. 0 d
N3 N3- 2 i 0.0587(17) 0.1914(15) 0.1248(11) 1. 0 d
N4 N3- 2 i 0.2161(14) 0.7989(12) 0.1795(9) 1. 0 d
N5 N3- 2 i 0.1447(16) 0.3267(14) 0.5452(10) 1. 0 d
N6 N3- 2 i 0.2435(15) 0.2046(13) 0.7944(10) 1. 0 d
N7 N3- 2 i 0.4925(16) 0.6326(14) 0.3771(10) 1. 0 d
N8 N3- 2 i 0.2611(15) 0.4675(14) 0.0016(10) 1. 0 d
N9 N3- 2 i 0.4567(18) 0.1682(15) 0.0829(11) 1. 0 d
N10 N3- 2 i 0.2107(18) 0.9435(16) 0.4439(11) 1. 0 d
N11 N5+ 2 i 0.3002(17) 0.9274(15) 0.6286(11) 1. 0 d
N12 N3- 2 i 0.2596(21) 0.9439(18) 0.5324(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Nb5+ 5.000
N3- -3.000
N5+ 5.000
|
1005036.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005036
loop_
_publ_author_name
'Jones, C D W'
'Gordon, R A'
'DiSalvo, F J'
'Poettgen, R'
'Kremer, R K'
_publ_section_title
;
Magnetic Behaviour of Two AlB2-Related Germanides: CePd0.63Ge1.37 and
CeAu0.75Ge1.25
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 50
_journal_page_last 55
_journal_paper_doi 10.1016/S0925-8388(97)00159-X
_journal_volume 260
_journal_year 1997
_chemical_formula_structural 'Ce (Au0.73 Ge1.27)'
_chemical_formula_sum 'Au0.73 Ce Ge1.27'
_chemical_name_systematic 'Cerium gold germanium (1/0.73/1.27)'
_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 4.335(1)
_cell_length_b 4.335(1)
_cell_length_c 4.226(1)
_cell_volume 68.8
_refine_ls_R_factor_all 0.0301
_cod_original_formula_sum 'Au.73 Ce Ge1.27'
_cod_database_code 1005036
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_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
Ce1 0.0080(2) 0.00398(8) 0. 0.0080(2) 0. 0.0076(2)
Au1 0.00681(14) 0.00341(7) 0. 0.00681(14) 0. 0.0239(2)
Ge1 0.00681(14) 0.00341(7) 0. 0.00681(14) 0. 0.0239(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
Ce1 Ce0 1 a 0. 0. 0. 1. 0 d
Au1 Au0 2 d 0.3333 0.6667 0.5 0.365(4) 0 d
Ge1 Ge0 2 d 0.3333 0.6667 0.5 0.635(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Au0 0.000
Ge0 0.000
|
1005037.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005037
loop_
_publ_author_name
'Gordon, R A'
'Warren, C J'
'Alexander, M G'
'DiSalvo, F J'
'Poettgen, R'
_publ_section_title
;
Substitution in Ce2 T Si3 intermetallic compositions with T = (Cr, Mn,
Fe, Co, or Ni)x (Pd or Au)1-x
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 24
_journal_page_last 32
_journal_paper_doi 10.1016/S0925-8388(96)02624-2
_journal_volume 248
_journal_year 1997
_chemical_formula_structural 'Ce2 Co Si3'
_chemical_formula_sum 'Ce2 Co Si3'
_chemical_name_systematic 'Cerium cobalt silicide (2/1/3)'
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.104(2)
_cell_length_b 8.104(2)
_cell_length_c 4.197(2)
_cell_volume 238.7
_refine_ls_R_factor_all 0.027
_cod_database_code 1005037
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
Ce1 Ce0 1 a 0. 0. 0. 1. 0 d
Ce2 Ce0 3 f 0.5 0. 0. 1. 0 d
Co1 Co0 2 d 0.3333 0.6667 0.5 1. 0 d
Si1 Si0 6 m 0.1702(1) 0.3403(2) 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Co0 0.000
Si0 0.000
|
1005038.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005038
loop_
_publ_author_name
'DiSalvo, F J'
'Trail, S S'
'Yamane, H'
'Brese, N E'
_publ_section_title
;
The crystal structure of Sr6 Cu3 N5 with isolated, bent (Cu(I)2 N3)(7-)
anions and the single crystal structural determination of Sr Cu N
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 122
_journal_page_last 129
_journal_paper_doi 10.1016/S0925-8388(96)02811-3
_journal_volume 255
_journal_year 1997
_chemical_formula_structural 'Sr Cu N'
_chemical_formula_sum 'Cu N Sr'
_chemical_name_systematic 'Strontium copper(I) nitride'
_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 12
_cell_length_a 9.045(2)
_cell_length_b 13.234(3)
_cell_length_c 5.388(1)
_cell_volume 645.0
_refine_ls_R_factor_all 0.046
_cod_database_code 1005038
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
Cu1 0.007(1) -0.001(1) 0.002(1) 0.004(1) 0.002(1) 0.004(1)
Sr1 0.004(1) 0.001(1) -0.002(1) 0.005(1) -0.001(1) 0.005(1)
N1 0.007(7) 0.002(6) 0.007(5) 0.009(7) 0.007(6) 0.010(6)
Sr2 0.002(1) 0. 0.001(1) 0.005(1) 0. 0.004(1)
N2 0.005(9) 0. 0.003(8) 0.002(9) 0. 0.004(8)
Cu2 0.007(1) -0.003(1) 0.001(2) 0.008(2) 0.001(1) 0.005(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
Cu1 Cu1+ 8 d 0.1796(2) 0.1564(1) 0.5129(4) 1. 0 d
Sr1 Sr2+ 8 d 0.3403(2) 0.0866(1) 0.0157(3) 1. 0 d
N1 N3- 8 d 0.0871(16) 0.0799(9) 0.7566(25) 1. 0 d
Sr2 Sr2+ 4 c 0.0226(2) 0.25 0.0020(4) 1. 0 d
N2 N3- 4 c 0.2576(21) 0.25 0.2844(32) 1. 0 d
Cu2 Cu1+ 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Sr2+ 2.000
N3- -3.000
|
1005039.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005039
loop_
_publ_author_name
'DiSalvo, F J'
'Trail, S S'
'Yamane, H'
'Brese, N E'
_publ_section_title
;
The crystal structure of Sr6 Cu3 N5 with isolated, bent (Cu(I)2 N3)(7-)
anions and the single crystal structural determination of Sr Cu N
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 122
_journal_page_last 129
_journal_paper_doi 10.1016/S0925-8388(96)02811-3
_journal_volume 255
_journal_year 1997
_chemical_formula_structural 'Sr6 (Cu2 N3) (Cu N2)'
_chemical_formula_sum 'Cu3 N5 Sr6'
_chemical_name_systematic
;
Hexastrontium trinitridodicuprate(I) dinitridocuprate(I)
;
_space_group_IT_number 105
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 105
_symmetry_space_group_name_Hall 'P 4c -2'
_symmetry_space_group_name_H-M 'P 42 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.6570(12)
_cell_length_b 8.6570(12)
_cell_length_c 7.334(2)
_cell_volume 549.6
_refine_ls_R_factor_all 0.038
_cod_database_code 1005039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,1/2+z
y,-x,1/2+z
-x,y,z
x,-y,z
y,x,1/2+z
-y,-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
Sr1 0.008(1) -0.001(1) 0.002(1) 0.006(1) -0.001(1) 0.014(1)
Sr2 0.003(1) 0. 0. 0.010(1) 0. 0.020(1)
Sr3 0.004(1) 0. 0. 0.006(1) 0. 0.012(1)
Cu1 0.007(1) 0. .000(1) 0.007(1) 0. 0.017(1)
Cu2 0.003(1) 0. 0. 0.005(1) 0. 0.016(1)
N1 0.016(7) 0. 0.004(6) 0.006(6) 0. 0.021(9)
N2 0.009(6) 0. -0.006(6) 0.011(5) 0. 0.021(10)
N3 0.010(9) 0. 0. 0.006(9) 0. 0.027(12)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 8 f 0.2664(1) 0.3033(1) 0.2087(2) 1. 0 d
Sr2 Sr2+ 2 c 0. 0.5 0.5198(4) 1. 0 d
Sr3 Sr2+ 2 a 0. 0. -0.0011(3) 1. 0 d
Cu1 Cu1+ 4 d 0.3586(2) 0. 0.4347(3) 1. 0 d
Cu2 Cu1+ 2 b 0.5 0.5 0.4731(5) 1. 0 d
N1 N3- 4 e 0.2850(17) 0.5 0.4851(24) 1. 0 d
N2 N3- 4 d 0.2178(15) 0. 0.2429(24) 1. 0 d
N3 N3- 2 c 0. 0.5 0.1383(33) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Cu1+ 1.000
N3- -3.000
|
1005040.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005040
loop_
_publ_author_name
'Clarke, S J'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of the subnitrides Ba2 Ge Ga N and (Bax Sr1-x)3
Ge2 N2 ; x = 0.7
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 158
_journal_page_last 162
_journal_paper_doi 10.1016/S0925-8388(97)00095-9
_journal_volume 259
_journal_year 1997
_chemical_formula_structural 'Ba2 Ge (Ga N)'
_chemical_formula_sum 'Ba2 Ga Ge N'
_chemical_name_systematic 'Dibarium germanide nitridogallate'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 108.87(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.249(1)
_cell_length_b 4.210(1)
_cell_length_c 9.314(1)
_cell_volume 269.0
_refine_ls_R_factor_all 0.054
_cod_database_code 1005040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0086(69) 0. -0.0008(6) 0.010(1) 0. 0.0116(9)
Ba2 0.0122(9) 0. 0.0005(6) 0.009(1) 0. 0.0121(9)
Ge1 0.012(1) 0. .000(1) 0.007(1) 0. 0.016(1)
Ga1 0.009(1) 0. -0.001(1) 0.007(1) 0. 0.011(1)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.7962(2) 0.25 0.0384(1) 1. 0 d
Ba2 Ba2+ 2 e 0.8108(2) 0.25 0.6173(2) 1. 0 d
Ge1 Ge2- 2 e 0.3403(4) 0.25 0.7034(3) 1. 0 d
Ga1 Ga1+ 2 e 0.4609(4) 0.25 0.2464(3) 1. 0 d
N1 N3- 2 e 0.185(3) 0.25 0.174(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ge2- -2.000
Ga1+ 1.000
N3- -3.000
|
1005041.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005041
loop_
_publ_author_name
'Clarke, S J'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and structure of the subnitrides Ba2 Ge Ga N and (Bax Sr1-x)3
Ge2 N2 ; x = 0.7
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 158
_journal_page_last 162
_journal_paper_doi 10.1016/S0925-8388(97)00095-9
_journal_volume 259
_journal_year 1997
_chemical_formula_structural '(Ba2.35 Sr0.65) Ge (Ge N2)'
_chemical_formula_sum 'Ba2.35 Ge2 N2 Sr0.65'
_chemical_name_systematic
;
Barium strontium germanide dinitridogermanate (2.35/0.65/1/1)
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 113.06(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.5109(9)
_cell_length_b 4.0201(3)
_cell_length_c 10.0412(9)
_cell_volume 353.2
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'Ba2.35 Ge2 N2 Sr.65'
_cod_database_code 1005041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0157(6) 0. 0.0056(4) 0.0100(6) 0. 0.0117(6)
Sr1 0.0157(6) 0. 0.0056(4) 0.0100(6) 0. 0.0117(6)
Ba2 0.0146(6) 0. 0.0031(4) 0.0117(5) 0. 0.0122(5)
Sr2 0.0146(6) 0. 0.0031(4) 0.0117(5) 0. 0.0122(5)
Ba3 0.0151(6) 0. 0.0042(4) 0.0105(5) 0. 0.0107(6)
Sr3 0.0151(6) 0. 0.0042(4) 0.0105(5) 0. 0.0107(6)
Ge1 0.0137(9) 0. 0.0030(6) 0.0140(8) 0. 0.0102(8)
Ge2 0.0194(9) 0. 0.0046(7) 0.0109(8) 0. 0.0149(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.0277(1) 0.25 0.1733(1) 0.63(1) 0 d
Sr1 Sr2+ 2 e 0.0277(1) 0.25 0.1733(1) 0.37(1) 0 d
Ba2 Ba2+ 2 e 0.6154(1) 0.25 0.8551(1) 0.96(1) 0 d
Sr2 Sr2+ 2 e 0.6154(1) 0.25 0.8551(1) 0.04(1) 0 d
Ba3 Ba2+ 2 e 0.8134(1) 0.25 0.4424(1) 0.76(1) 0 d
Sr3 Sr2+ 2 e 0.8134(1) 0.25 0.4424(1) 0.24(1) 0 d
Ge1 Ge2+ 2 e 0.2462(2) 0.25 0.8470(1) 1. 0 d
Ge2 Ge2- 2 e 0.4212(2) 0.25 0.4455(2) 1. 0 d
N1 N3- 2 e 0.180(1) 0.25 .000(1) 1. 0 d
N2 N3- 2 e 0.067(1) 0.25 0.673(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Sr2+ 2.000
Ge2+ 2.000
Ge2- -2.000
N3- -3.000
|
1005042.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005042
loop_
_publ_author_name
'Clarke, S J'
'DiSalvo, F J'
_publ_section_title
;
A new conducting ternary nitride : Nax Ta3 N5 (0<x<1.4)
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 394
_journal_page_last 398
_journal_paper_doi 10.1006/jssc.1997.7481
_journal_volume 132
_journal_year 1997
_chemical_formula_structural 'Na (Ta3 N5)'
_chemical_formula_sum 'N5 Na Ta3'
_chemical_name_systematic 'Sodium pentanitridotantalo(IV)ditantalate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 3.995(1)
_cell_length_b 10.197(2)
_cell_length_c 10.331(2)
_cell_volume 420.9
_refine_ls_R_factor_all 0.012
_cod_database_code 1005042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta5+ 4 c 0. 0.2004(3) 0.25 1. 0 d
Ta2 Ta5+ 8 f 0. 0.1384(2) 0.5523(3) 1. 0 d
Na1 Na1+ 4 c 0. 0.501(3) 0.75 1. 0 d
N1 N3- 4 c 0. 0.754(6) 0.25 1. 0 d
N2 N3- 8 f 0. 0.043(4) 0.129(3) 1. 0 d
N3 N3- 8 f 0. 0.344(4) 0.076(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 4.667
Na1+ 1.000
N3- -3.000
|
1005043.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005043
loop_
_publ_author_name
'Moini, A'
'Subramanian, M A'
'Clearfield, A'
'DiSalvo, F J'
'McCarroll, W H'
_publ_section_title
;
Structure and properties of La2 Mo2 O7: A quasi-twodimensional metallic
oxide with strong Mo-Mo bonds
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 136
_journal_page_last 143
_journal_paper_doi 10.1016/0022-4596(87)90228-3
_journal_volume 66
_journal_year 1987
_chemical_formula_structural 'La2 (Mo2 O7)'
_chemical_formula_sum 'La2 Mo2 O7'
_chemical_name_systematic 'Dilanthanum dimolybdate(IV)'
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.034(1)
_cell_length_b 12.236(2)
_cell_length_c 3.888(1)
_cell_volume 287.1
_refine_ls_R_factor_all 0.053
_cod_database_code 1005043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-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
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
La1 0.35(2) -0.15(2) 0. 0.37(2) 0. 0.32(2)
Mo1 0.13(3) 0.01(3) 0. 0.10(3) 0. 0.22(3)
O1 1.4(5) 0.3(4) 0. 0.7(4) 0. 0.6(4)
O2 0.3(3) 0.4(3) 0. 0.7(3) 0. 1.0(3)
O3 0.5(3) 0.1(3) 0. 0.7(3) 0. 0.3(3)
O4 1.0(3) -0.9(3) 0. 1.3(3) 0. 0.4(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La3+ 4 g 0.4097(1) 0.3451(5) 0. 1. 0 d
Mo1 Mo4+ 4 g 0.3186(2) 0.04748(8) 0. 1. 0 d
O1 O2- 2 a 0. 0. 0. 1. 0 d
O2 O2- 4 g 0.158(1) 0.1981(7) 0. 1. 0 d
O3 O2- 4 g 0.376(1) 0.8843(8) 0. 1. 0 d
O4 O2- 4 g 0.208(2) 0.5473(8) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mo4+ 4.000
O2- -2.000
|
1005044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005044
loop_
_publ_author_name
'Gordon, R A'
'DiSalvo, F J'
'Poettgen, R'
'Brese, N E'
_publ_section_title
;
Crystal structure, electric and magnetic behaviour of Ce2 Pd9 Sb3
;
_journal_coden_ASTM JCFTEV
_journal_issue 12
_journal_name_full
;
Journal of the Chemical Society. Faraday Transactions
;
_journal_page_first 2167
_journal_page_last 2171
_journal_paper_doi 10.1039/ft9969202167
_journal_volume 92
_journal_year 1996
_chemical_formula_structural 'Ce2 Pd9 Sb3'
_chemical_formula_sum 'Ce2 Pd9 Sb3'
_chemical_name_systematic 'Dicerium nonapalladium triantimonide'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.769(2)
_cell_length_b 8.0412(8)
_cell_length_c 9.3482(10)
_cell_volume 1035.0
_refine_ls_R_factor_all 0.03
_cod_database_code 1005044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ce1 Ce0 8 g 0.34547(6) 0.32828(8) 0.25 1. 0 d
Pd1 Pd0 16 h 0.17109(5) 0.17061(8) 0.08478(8) 1. 0 d
Pd2 Pd0 8 f 0. 0.3323(1) 0.5268(1) 1. 0 d
Pd3 Pd0 4 c 0. 0.1457(2) 0.25 1. 0 d
Pd4 Pd0 8 g 0.09840(8) 0.4582(1) 0.25 1. 0 d
Sb1 Sb0 4 a 0. 0. 0. 1. 0 d
Sb2 Sb0 8 e 0.32369(6) 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce0 0.000
Pd0 0.000
Sb0 0.000
|
1005045.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005045
loop_
_publ_author_name
'Vennos, D A'
'Badding, M E'
'Disalvo, F J'
_publ_section_title
;
Synthesis, structure, and properties of a new ternary metal Ca3 Cr N3
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 4059
_journal_page_last 4062
_journal_paper_doi 10.1021/ic00345a030
_journal_volume 29
_journal_year 1990
_chemical_formula_structural 'Ca3 Cr N3'
_chemical_formula_sum 'Ca3 Cr N3'
_chemical_name_systematic 'Tricalcium chromium trinitride'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.503(2)
_cell_length_b 10.284(2)
_cell_length_c 5.032(1)
_cell_volume 440.0
_refine_ls_R_factor_all 0.039
_cod_database_code 1005045
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 c 0. 0.1079(2) 0.25 1. 0 d
Ca2 Ca2+ 8 g 0.2843(2) -0.1174(1) 0.25 1. 0 d
Cr1 Cr3+ 4 c 0.5 0.1945 0.25 1. 0 d
N1 N3- 4 c 0.5 0.3757(8) 0.25 1. 0 d
N2 N3- 8 g 0.6918(8) 0.1286(6) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cr3+ 3.000
N3- -3.000
|
1005046.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005046
loop_
_publ_author_name
'Badding, M E'
'Disalvo, F J'
_publ_section_title
;
Synthesis and structure of Ta4 Si Te4, a new low-dimensional material
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 3952
_journal_page_last 3954
_journal_paper_doi 10.1021/ic00345a009
_journal_volume 29
_journal_year 1990
_chemical_formula_structural 'Ta4 Si Te4'
_chemical_formula_sum 'Si Ta4 Te4'
_chemical_name_systematic 'Tetratantalum silicon tetratelluride'
_space_group_IT_number 55
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 55
_symmetry_space_group_name_Hall '-P 2 2ab'
_symmetry_space_group_name_H-M 'P b a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.536(3)
_cell_length_b 18.27499(500)
_cell_length_c 4.799(1)
_cell_volume 924.0
_refine_ls_R_factor_all 0.061
_cod_database_code 1005046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ta1 Ta0 4 h 0.0655(1) 0.1195(1) 0.5 1. 0 d
Ta2 Ta0 4 h 0.2086(1) -0.0369(1) 0.5 1. 0 d
Ta3 Ta0 4 g 0.1935(1) 0.0587(1) 0. 1. 0 d
Ta4 Ta0 4 g -0.1012(1) 0.1108(1) 0. 1. 0 d
Te1 Te0 4 g 0.3578(2) -0.0650(2) 0. 1. 0 d
Te2 Te0 4 h -0.1725(3) 0.1906(2) 0.5 1. 0 d
Te3 Te0 4 h 0.3345(2) 0.1004(2) 0.5 1. 0 d
Te4 Te0 4 g 0.1105(2) 0.2064(2) 0. 1. 0 d
Si1 Si0 4 e 0. 0. 0.2451(19) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta0 0.000
Te0 0.000
Si0 0.000
|
1005047.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005047
loop_
_publ_author_name
'Niewa, R'
'DiSalvo, F J'
'Yang, D-K'
'Zax, D B'
'Luo, H'
'Yelon, W B'
_publ_section_title
;
Synthesis, crystal structure and properties of a lithium manganese
nitride, (Li, Mn)2 N
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 32
_journal_page_last 38
_journal_paper_doi 10.1016/S0925-8388(97)00456-8
_journal_volume 266
_journal_year 1998
_chemical_formula_structural '(Li0.66 Mn1.34) N'
_chemical_formula_sum 'Li0.66 Mn1.34 N'
_chemical_name_systematic 'Lithium manganese nitride (0.66/1.34/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.68578(9)
_cell_length_b 4.68578(9)
_cell_length_c 2.97762(9)
_cell_volume 65.4
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'Li.66 Mn1.34 N'
_cod_database_code 1005047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
N1 N3- 2 a 0. 0. 0. 1. 0 d
Mn1 Mn2+ 4 f 0.2989(6) 0.2989(6) 0. 0.67(4) 0 d
Li1 Li1+ 4 f 0.2989(6) 0.2989(6) 0. 0.33(4) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Mn2+ 1.746
Li1+ 1.000
|
1005048.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005048
loop_
_publ_author_name
'Niewa, R'
'DiSalvo, F J'
'Yang, D-K'
'Zax, D B'
'Luo, H'
'Yelon, W B'
_publ_section_title
;
Synthesis, crystal structure and properties of a lithium manganese
nitride, (Li, Mn)2 N
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 32
_journal_page_last 38
_journal_paper_doi 10.1016/S0925-8388(97)00456-8
_journal_volume 266
_journal_year 1998
_chemical_formula_analytical '(Li0.67 Mn1.33) N'
_chemical_formula_structural '(Li0.86 Mn1.14) N'
_chemical_formula_sum 'Li0.86 Mn1.14 N'
_chemical_name_systematic 'Lithium manganese nitride (0.86/1.14/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.69795(6)
_cell_length_b 4.69795(6)
_cell_length_c 2.96053(5)
_cell_volume 65.3
_refine_ls_R_factor_all 0.049
_cod_original_formula_sum 'Li.86 Mn1.14 N'
_cod_database_code 1005048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+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
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-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
N1 N3- 2 a 0. 0. 0. 1. 0 d
Mn1 Mn2+ 4 f 0.2971(1) 0.2971(1) 0. 0.571(9) 0 d
Li1 Li1+ 4 f 0.2971(1) 0.2971(1) 0. 0.429(9) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Mn2+ 1.877
Li1+ 1.000
|
1005049.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 00:26:58 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005049
loop_
_publ_author_name
'Clarke, S. J.'
'DiSalvo, F. J.'
_publ_section_title
;
Synthesis and structure of \b-Ca~3~Ga~2~N~4~, a ternary nitride with
two interpenetrating three dimensional nets
;
_journal_coden_ASTM JALCEU
_journal_issue 1-2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 118
_journal_page_last 121
_journal_paper_doi 10.1016/S0925-8388(98)00533-7
_journal_volume 274
_journal_year 1998
_chemical_formula_structural 'Ca3 Ga2 N4'
_chemical_formula_sum 'Ca3 Ga2 N4'
_chemical_name_systematic 'Tricalcium digallium tetranitride - \b'
_space_group_IT_number 142
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2c'
_symmetry_space_group_name_H-M 'I 41/a c d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 11.210(2)
_cell_length_b 11.210(2)
_cell_length_c 15.914(2)
_cell_volume 1999.8
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'I 41/a c d Z'
_cod_database_code 1005049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2+z
1/4+y,1/4+x,1/4+z
3/4-y,1/4+x,3/4+z
-x,-y,-z
x,-y,1/2-z
3/4-y,3/4-x,3/4-z
1/4+y,3/4-x,1/4-z
x,1/2-y,1/2+z
-x,1/2-y,z
1/4+y,1/4-x,3/4+z
3/4-y,1/4-x,1/4+z
-x,1/2+y,1/2-z
x,1/2+y,-z
3/4-y,3/4+x,1/4-z
1/4+y,3/4+x,3/4-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,z
3/4+y,3/4+x,3/4+z
1/4-y,3/4+x,1/4+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2-y,-z
1/4-y,1/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/2+x,-y,z
1/2-x,-y,1/2+z
3/4+y,3/4-x,1/4+z
1/4-y,3/4-x,3/4+z
1/2-x,y,-z
1/2+x,y,1/2-z
1/4-y,1/4+x,3/4-z
3/4+y,1/4+x,1/4-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
Ga1 0.0073(4) -0.0002(2) 0.0010(2) 0.0066(4) 0.0001(2) 0.0052(4)
Ca1 0.016(2) 0.002(2) 0.001(2) 0.013(2) -0.002(2) 0.018(3)
Ca2 0.016(1) 0.005(1) 0.003(1) 0.015(1) 0.002(1) 0.019(2)
Ca3 0.0099(6) -0.0007(7) -0.0003(4) 0.0099(6) 0.0003(4) 0.0073(8)
N1 0.014(2) .000(1) -0.002(2) 0.013(2) 0.003(2) 0.016(2)
N2 0.007(2) 0. 0. 0.006(2) .000(1) 0.005(2)
N3 0.010(2) .000(1) 0. 0.010(2) 0. 0.008(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
Ga1 Ga3+ 32 g 0.41834(5) 0.12561(5) 0.18705(3) 1. 0 d
Ca1 Ca2+ 32 g 0.1391(9) 0.0912(7) 0.037(1) 0.31(3) 0 d
Ca2 Ca2+ 32 g 0.1207(5) 0.0865(3) 0.0099(6) 0.69(3) 0 d
Ca3 Ca2+ 16 f 0.1141(1) 0.3641(1) 0.125 1. 0 d
N1 N3- 32 g 0.2893(4) 0.2140(4) 0.1297(3) 1. 0 d
N2 N3- 16 e 0.3330(6) 0. 0.25 1. 0 d
N3 N3- 16 d 0. 0.25 0.0133(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
Ca2+ 2.000
N3- -3.000
|
1005050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005050
loop_
_publ_author_name
'Niewa, R'
'DiSalvo, F J'
_publ_section_title
;
Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu N)8)
(Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 153
_journal_page_last 160
_journal_paper_doi 10.1016/S0925-8388(98)00657-4
_journal_volume 279
_journal_year 1998
_chemical_formula_structural 'Ba (Cu N)'
_chemical_formula_sum 'Ba Cu N'
_chemical_name_systematic 'Barium nitrocuprate(I)'
_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 102.960(2)
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 14.462(2)
_cell_length_b 5.5700(8)
_cell_length_c 9.478(1)
_cell_volume 744.0
_refine_ls_R_factor_all 0.038
_cod_database_code 1005050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0070(7) 0.0001(3) 0.0042(3) 0.0110(6) -0.0006(3) 0.0081(7)
Ba2 0.0073(8) 0. 0.0027(5) 0.0105(7) 0. 0.0076(7)
Cu1 0.005(1) -0.0014(6) 0.0051(7) 0.0104(9) 0.0017(6) 0.012(1)
Cu2 0.003(1) 0.0007(8) 0.0034(9) 0.011(1) 0.0021(8) 0.010(1)
N1 0.008(6) -0.001(5) 0.008(5) 0.011(5) 0.001(5) 0.018(6)
N2 0.015(9) 0.002(7) 0.009(7) 0.014(8) -0.002(7) 0.019(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 8 f 0.33098(6) 0.2637(1) 0.37120(8) 1. 0 d
Ba2 Ba2+ 4 e 0. 0.2802(2) 0.25 1. 0 d
Cu1 Cu1+ 8 f 0.4266(1) 0.2651(3) 0.0606(2) 1. 0 d
Cu2 Cu1+ 4 c 0.25 0.25 0. 1. 0 d
N1 N3- 8 f 0.3416(8) 0.039(2) 0.109(1) 1. 0 d
N2 N3- 4 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu1+ 1.000
N3- -3.000
|
1005051.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005051
loop_
_publ_author_name
'Niewa, R'
'DiSalvo, F J'
_publ_section_title
;
Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu
N)8)(Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 153
_journal_page_last 160
_journal_paper_doi 10.1016/S0925-8388(98)00657-4
_journal_volume 279
_journal_year 1998
_chemical_formula_structural 'Ba16 (Cu N)8 (Cu2 N3) (Cu3 N4)'
_chemical_formula_sum 'Ba16 Cu13 N15'
_chemical_name_systematic 'Barium copper nitride (16/13/15)'
_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 93.115(2)
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 9.5611(4)
_cell_length_b 7.2731(2)
_cell_length_c 13.5225(5)
_cell_volume 938.9
_refine_ls_R_factor_all 0.072
_cod_database_code 1005051
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.015(1) -0.0080(9) -0.021(1) 0.027(1) 0.054(2) 0.156(3)
Ba2 0.023(1) 0.0007(7) 0.0054(7) 0.004(1) -0.0003(7) 0.018(1)
Ba3 0.016(1) 0.0004(6) -0.0052(7) 0.008(1) 0.0024(6) 0.011(1)
Ba4 0.020(1) -0.007(1) -0.0063(8) 0.063(2) -0.012(1) 0.014(1)
Cu1 0.018(2) 0.001(1) -0.004(2) 0.005(2) -0.003(1) 0.019(2)
Cu2 0.017(2) .000(1) -0.006(1) 0.007(2) .000(1) 0.010(2)
Cu3 0.015(4) -0.003(4) -0.004(3) 0.035(8) -0.015(5) 0.021(5)
Cu4 0.018(4) 0.002(3) -0.002(3) 0.012(6) -0.004(4) 0.018(4)
Cu5 0.028(5) -0.007(4) -0.006(4) 0.017(5) 0.004(4) 0.018(5)
N5 0.028(5) -0.007(4) -0.006(4) 0.017(5) 0.004(4) 0.018(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0.0967(2) 0.4785(3) 0.2138(3) 1. 0 d
Ba2 Ba2+ 4 e 0.2490(2) 0.0214(2) 0.1684(1) 1. 0 d
Ba3 Ba2+ 4 e 0.4107(2) 0.3124(2) 0.4122(1) 1. 0 d
Ba4 Ba2+ 4 e 0.7677(2) 0.3380(3) 0.0447(1) 1. 0 d
N1 N3- 4 e 0.029(6) 0.218(9) 0.079(5) 0.50(2) 0 d
N2 N3- 4 e 0.152(3) 0.141(4) 0.335(2) 1. 0 d
N3 N3- 4 e 0.332(3) 0.648(4) 0.144(2) 1. 0 d
N4 N3- 4 e 0.497(3) 0.186(3) 0.101(2) 1. 0 d
Cu1 Cu1+ 4 e 0.4218(4) 0.4167(4) 0.1284(3) 1. 0 d
Cu2 Cu1+ 4 e 0.5849(3) 0.1686(4) 0.2285(2) 1. 0 d
Cu3 Cu1+ 4 e 0.0770(8) 0.324(2) 0.4265(6) 0.50(2) 0 d
Cu4 Cu1+ 4 e 0.0869(8) 0.1972(1) 0.4570(6) 0.50(2) 0 d
Cu5 Cu1+ 2 a 0. 0. 0. 0.50(2) 0 d
N5 N3- 2 a 0. 0. 0. 0.50(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
N3- -3.000
Cu1+ 1.000
|
1005052.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005052
loop_
_publ_author_name
'Niewa, R'
'DiSalvo, F J'
_publ_section_title
;
Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu
N)8)(Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2
;
_journal_coden_ASTM JALCEU
_journal_name_full 'Journal of Alloys Compd.'
_journal_page_first 153
_journal_page_last 160
_journal_paper_doi 10.1016/S0925-8388(98)00657-4
_journal_volume 279
_journal_year 1998
_chemical_formula_structural 'Ca4 Ba (Cu N2)2'
_chemical_formula_sum 'Ba Ca4 Cu2 N4'
_chemical_name_systematic 'Tetracalcium barium bis(dinitrocuprate(I))'
_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 8.2366(4)
_cell_length_b 8.2366(4)
_cell_length_c 12.5731(6)
_cell_volume 853.0
_refine_ls_R_factor_all 0.025
_cod_original_sg_symbol_H-M 'P 4/n c c Z'
_cod_database_code 1005052
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,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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0075(4) 0. 0. 0.0075(4) 0. 0.0183(6)
Ca1 0.0060(7) -0.0011(5) -0.0002(4) 0.0052(7) 0.0001(4) 0.0062(7)
Cu1 0.0076(5) -0.0004(4) -0.0001(3) 0.0076(5) -0.0001(3) 0.0040(6)
N1 0.004(2) -0.001(2) -0.002(2) 0.009(3) -0.001(2) 0.006(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
Ba1 Ba2+ 4 c 0.25 0.25 0.15455(5) 1. 0 d
Ca1 Ca2+ 16 g 0.0829(1) 0.6310(2) 0.08758(8) 1. 0 d
Cu1 Cu1+ 8 f 0.40360(8) 0.59640(8) 0.25 1. 0 d
N1 N3- 16 g 0.5695(6) 0.1242(6) 0.1039(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ca2+ 2.000
Cu1+ 1.000
N3- -3.000
|
1005053.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005053
loop_
_publ_author_name
'Reckeweg, O'
'DiSalvo, F J'
'Meyer, H-J'
_publ_section_title
;
An expected calcium carbido borate chloride:Ca9 Cl8 (B C2)2
;
_journal_coden_ASTM ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1408
_journal_page_last 1410
_journal_paper_doi
10.1002/(SICI)1521-3749(199909)625:9<1408::AID-ZAAC1408>3.0.CO;2-O
_journal_volume 625
_journal_year 1999
_chemical_formula_structural 'Ca9 Cl8 (B C2)2'
_chemical_formula_sum 'C4 B2 Ca9 Cl8'
_chemical_name_systematic
;
Nonacalcium octachloride bis(dicarbidoborate)
;
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.6291(8)
_cell_length_b 13.4159(10)
_cell_length_c 12.0862(9)
_cell_volume 1885.6
_refine_ls_R_factor_all 0.0707
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from 'B2 Ca9 Cl8'
to 'C4 B2 Ca9 Cl8'.
Antanas Vaitkus,
2018-07-07
;
_cod_database_code 1005053
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_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
Ca1 0.0118(5) -0.0014(4) 0.0006(4) 0.0098(5) -0.0027(4) 0.0141(5)
Ca2 0.0089(10) 0. 0. 0.0079(9) 0. 0.0429(13)
Ca3 0.0108(7) 0. 0. 0.0119(7) 0.0002(6) 0.0191(7)
Ca4 0.0111(7) 0.0034(6) 0. 0.0126(7) 0. 0.0346(9)
Cl1 0.0120(11) 0. 0. 0.0157(11) 0.0059(10) 0.0236(13)
Cl2 0.0168(8) -0.0028(6) 0. 0.0097(7) 0. 0.0127(8)
Cl3 0.0127(9) 0. 0. 0.0213(9) 0.0157(8) 0.0377(11)
Cl4 0.0189(9) 0. 0. 0.0236(9) 0.0028(7) 0.0216(9)
Cl5 0.0158(12) 0. 0. 0.0116(11) 0. 0.0235(12)
C1 0.008(2) -0.001(2) 0.001(2) 0.008(2) 0.002(2) 0.013(2)
B1 0.006(4) 0.005(3) 0. 0.008(3) 0. 0.016(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 16 h 0.17972(8) 0.15165(7) 0.44819(8) 1. 0 d
Ca2 Ca2+ 4 c 0. 0.12027(15) 0.75 1. 0 d
Ca3 Ca2+ 8 f 0. 0.34242(10) 0.59027(12) 1. 0 d
Ca4 Ca2+ 8 g 0.18485(12) 0.38088(11) 0.25 1. 0 d
Cl1 Cl1- 4 a 0. 0. 0.5 1. 0 d
Cl2 Cl1- 8 g 0.16034(14) 0.03767(12) 0.25 1. 0 d
Cl3 Cl1- 8 e 0.65981(15) 0. 0.5 1. 0 d
Cl4 Cl1- 8 f 0. 0.27586(14) 0.37800(14) 1. 0 d
Cl5 Cl1- 4 c 0. 0.4877(2) 0.75 1. 0 d
C1 C4- 16 h 0.1696(4) 0.2328(3) 0.6313(4) 1. 0 d
B1 B3+ 8 g 0.3328(6) 0.2499(5) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Cl1- -1.000
C4- -4.000
B3+ 3.000
|
1005054.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005054
loop_
_publ_author_name
'Chern, M Y'
'DiSalvo, F J'
'Parise, J B'
'Goldstone, J A'
_publ_section_title
;
The structural distorsion of the anti-perovskite nitride Ca3 As N
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 426
_journal_page_last 435
_journal_paper_doi 10.1016/S0022-4596(05)80277-4
_journal_volume 96
_journal_year 1992
_chemical_formula_structural 'Ca3 As N'
_chemical_formula_sum 'As Ca3 N'
_chemical_name_systematic 'Tricalcium arsenide nitride'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7301(2)
_cell_length_b 6.7246(2)
_cell_length_c 9.5402(2)
_cell_volume 431.8
_refine_ls_R_factor_all 0.046
_cod_database_code 1005054
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.7211(5) 0.2821(5) 0.0174(2) 1. 0 d
Ca2 Ca2+ 4 c 0.0310(4) 0.4947(7) 0.25 1. 0 d
N1 N3- 4 b 0.5 0. 0. 1. 0 d
As1 As3- 4 c 0. 0.0108(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
N3- -3.000
As3- -3.000
|
1005055.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005055
loop_
_publ_author_name
'Gitzendanner, R L'
'Spencer, C M'
'DiSalvo, F J'
'Pell, M A'
'Ibers, J A'
_publ_section_title
;
Synthesis and structure of a new quaternary rare-earth sulfide, La6 Mg
Ge2 S14, and the related compound La6 Mg Si2 S14
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 399
_journal_page_last 404
_journal_paper_doi 10.1006/jssc.1997.7421
_journal_volume 131
_journal_year 1997
_chemical_formula_structural 'La6 (Mg Ge2 S14)'
_chemical_formula_sum 'Ge2 La6 Mg S14'
_chemical_name_systematic 'Hexalanthanum magnesium digermanium sulfide'
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 10.367(1)
_cell_length_b 10.367(1)
_cell_length_c 5.814(1)
_cell_volume 541.1
_refine_ls_R_factor_all 0.018
_cod_database_code 1005055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,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 La3+ 6 c 0.3578(1) 0.1256(1) 0.7424(1) 1. 0 d
Mg1 Mg2+ 2 a 0. 0. 0.4783(17) 0.5 0 d
Ge1 Ge4+ 2 b 0.6667 0.3333 0.3249(2) 1. 0 d
S1 S2- 6 c 0.5211(1) 0.4133(1) 0.4741(3) 1. 0 d
S2 S2- 6 c 0.0862(1) 0.8399(1) 0.7288(3) 1. 0 d
S3 S2- 2 b 0.6667 0.3333 0.9519(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mg2+ 2.000
Ge4+ 4.000
S2- -2.000
|
1005056.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005056
loop_
_publ_author_name
'Gitzendanner, R L'
'Spencer, C M'
'DiSalvo, F J'
'Pell, M A'
'Ibers, J A'
_publ_section_title
;
Synthesis and structure of a new quaternary rare-earth sulfide, La6 Mg
Ge2 S14, and the related compound La6 Mg Si2 S14
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 399
_journal_page_last 404
_journal_paper_doi 10.1006/jssc.1997.7421
_journal_volume 131
_journal_year 1997
_chemical_formula_structural 'La6 (Mg Si2 S14)'
_chemical_formula_sum 'La6 Mg S14 Si2'
_chemical_name_systematic 'Hexalanthanum magnesium disilicon sulfide'
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 10.363(2)
_cell_length_b 10.363(2)
_cell_length_c 5.742(1)
_cell_volume 534.0
_refine_ls_R_factor_all 0.022
_cod_database_code 1005056
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,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 La3+ 6 c 0.1221(1) 0.3577(1) 0.2933(1) 1. 0 d
Mg1 Mg2+ 2 a 0. 0. 0.0381(25) 0.5 0 d
Si1 Si4+ 2 b 0.3333 0.6667 0.8775(5) 1. 0 d
S1 S2- 6 c 0.4086(2) 0.5248(2) 0.0172(2) 1. 0 d
S2 S2- 6 c 0.8371(2) 0.0822(2) 0.2822(4) 1. 0 d
S3 S2- 2 b 0.3333 0.6667 0.5137(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Mg2+ 2.000
Si4+ 4.000
S2- -2.000
|
1005057.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005057
loop_
_publ_author_name
'Vennos, D A'
'DiSalvo, F J'
_publ_section_title
;
Synthesis and characterization of a new ternary nitride, Ca3 V N3
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 318
_journal_page_last 322
_journal_paper_doi 10.1016/S0022-4596(05)80240-3
_journal_volume 98
_journal_year 1992
_chemical_formula_structural 'Ca3 V N3'
_chemical_formula_sum 'Ca3 N3 V'
_chemical_name_systematic 'Calcium vanadium nitride (3/1/3)'
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 11
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 78.88(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.717(2)
_cell_length_b 5.064(2)
_cell_length_c 6.720(3)
_cell_volume 224.3
_exptl_crystal_density_meas 3.15
_refine_ls_R_factor_all 0.032
_cod_database_code 1005057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
V1 V3+ 2 e 0.8028(2) 0.25 0.3028(2) 1. 0 d
Ca1 Ca2+ 2 e 0.3915(2) 0.25 0.8915(2) 1. 0 d
Ca2 Ca2+ 2 e 0.9021(2) 0.25 0.8297(2) 1. 0 d
Ca3 Ca2+ 2 e 0.3298(2) 0.25 0.4022(2) 1. 0 d
N1 N3- 2 e 0.6268(9) 0.25 0.1271(9) 1. 0 d
N2 N3- 2 e 0.318(1) 0.75 0.4315(9) 1. 0 d
N3 N3- 2 e 0.9317(10) 0.75 0.8159(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V3+ 3.000
Ca2+ 2.000
N3- -3.000
|
1005058.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/50/1005058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005058
loop_
_publ_author_name
'Niewa, R'
'Vajenine, G V'
'DiSalvo, F J'
'Haihua, Luo'
'Yelon, W B'
_publ_section_title
;
Unusual Bonding in ternary nitrides: Preparation, structure and
properties of Ce2 Mn N3
;
_journal_coden_ASTM ZNBSEN
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first 63
_journal_page_last 74
_journal_volume 53
_journal_year 1998
_chemical_formula_structural 'Ce2 Mn N3'
_chemical_formula_sum 'Ce2 Mn N3'
_chemical_name_systematic 'Dicerium manganese(III) nitride'
_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 3.74994(6)
_cell_length_b 3.44450(6)
_cell_length_c 12.4601(2)
_cell_volume 160.9
_refine_ls_R_factor_all 0.0512
_cod_database_code 1005058
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_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
Ce1 0.0191(6) 0. 0. 0.0256(6) 0. 0.0269(6)
Mn1 0.022(2) 0. 0. 0.027(2) 0. 0.034(2)
N1 0.023(2) 0. 0. 0.028(3) 0. 0.013(3)
N2 0.013(1) 0. 0. 0.016(2) 0. 0.028(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
Ce1 Ce3+ 4 i 0. 0. 0.35332(9) 1. 0 d
Mn1 Mn3+ 2 a 0. 0. 0. 1. 0 d
N1 N3- 2 b 0. 0.5 0.5 1. 0 d
N2 N3- 4 i 0. 0. 0.1638(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
Mn3+ 3.000
N3- -3.000
|
1005059.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/50/1005059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1005059
loop_
_publ_author_name
'Torardi, C C'
'Fecketter, C'
'McCarroll, W H'
'DiSalvo, F J'
_publ_section_title
;
Structure and Properties of Y~5~Mo~2~O~12~ and Gd~5~Mo~2~O~12~: Mixed
Valence Oxides with Structurally Equivalent Molybdenum Atoms
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 332
_journal_page_last 342
_journal_paper_doi 10.1016/0022-4596(85)90284-1
_journal_volume 60
_journal_year 1985
_chemical_formula_structural 'Y5 Mo2 O12'
_chemical_formula_sum 'Mo2 O12 Y5'
_chemical_name_systematic 'Pentayttrium dimolybdenum dodecaoxide'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 108.034(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.2376(7)
_cell_length_b 5.7177(8)
_cell_length_c 7.4835(5)
_cell_volume 497.9
_refine_ls_R_factor_all 0.029
_cod_database_code 1005059
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
Mo1 0.21(2) 0. -0.02(1) 0.43(1) 0. 0.20(2)
Y1 0.25(5) 0. -0.07(2) 0.37(2) 0. 0.20(2)
Y2 0.23(2) 0. 0.03(2) 0.42(2) 0. 0.34(2)
Y3 0.28(3) 0. -0.02(3) 0.64(4) 0. 0.18(3)
O1 0.21(11) 0.03(11) 0.06(10) 0.71(14) -0.02(11) 0.49(12)
O2 0.5(1) 0.1(1) .0(1) 0.4(1) 0.1(1) 0.4(1)
O3 0.7(2) 0. 0.2(1) 0.8(2) 0. 0.3(2)
O4 0.3(2) 0. 0.1(1) 0.6(2) 0. 0.2(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
Mo1 Mo4+ 4 g 0. 0.7183(1) 0. 1. 0 d
Y1 Y3+ 4 i 0.19364(6) 0. 0.36027(9) 1. 0 d
Y2 Y3+ 4 i 0.81488(8) 0. 0.17640(9) 1. 0 d
Y3 Y3+ 2 d 0. 0.5 0.5 1. 0 d
O1 O2- 8 j 0.6630(3) 0.2544(7) 0.0818(5) 1. 0 d
O2 O2- 8 j 0.8454(3) 0.7513(7) 0.4245(5) 1. 0 d
O3 O2- 4 i 0.5002(4) 0. 0.7971(7) 1. 0 d
O4 O2- 4 i 0.0006(4) 0. 0.1816(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.500
Y3+ 3.000
O2- -2.000
_cod_duplicate_entry 1005000
|
1006000.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006000
loop_
_publ_author_name
'Obradors, X'
'Solans, X'
'Collomb, A'
'Samaras, D'
'Rodriguez, J'
'Pernet, M'
'Font-Altaba, M'
_publ_section_title
;
Crystal structure of strontium hexaferrite Sr Fe~12~ O~19~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 218
_journal_page_last 224
_journal_paper_doi 10.1016/0022-4596(88)90025-4
_journal_volume 72
_journal_year 1988
_chemical_formula_structural 'Sr Fe12 O19'
_chemical_formula_sum 'Fe12 O19 Sr'
_chemical_name_systematic 'Strontium dodecairon(III) oxide'
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.8844(6)
_cell_length_b 5.8844(6)
_cell_length_c 23.050(3)
_cell_volume 691.2
_refine_ls_R_factor_all 0.022
_cod_database_code 1006000
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 d 0.66667 0.33333 0.25 1. 0 d
Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d
Fe2 Fe3+ 4 e 0. 0. 0.2542(3) 0.5 0 d
Fe3 Fe3+ 4 f 0.33333 0.66667 0.0272(1) 1. 0 d
Fe4 Fe3+ 4 f 0.33333 0.66667 0.1909(1) 1. 0 d
Fe5 Fe3+ 12 k 0.1689(1) 0.3378(1) -0.1093(1) 1. 0 d
O1 O2- 4 e 0. 0. 0.1516(1) 1. 0 d
O2 O2- 4 f 0.33333 0.66667 -0.0552(1) 1. 0 d
O3 O2- 6 h 0.1817(1) 0.3634(1) 0.25 1. 0 d
O4 O2- 12 k 0.1565(1) 0.3130(1) 0.0527(1) 1. 0 d
O5 O2- 12 k 0.5047(1) 1.0094(1) 0.1508(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Fe3+ 3.000
O2- -2.000
|
1006001.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006001
loop_
_publ_author_name
'Moran, E'
'Amador, U'
'Barahona, M'
'Alario-Franco, M A'
'Vegas, A'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Ba~2~ (Pr^4+^)~.3~ (Pr^3+^)~.7~ (Cu^3+^)~.7~ (Cu^2+^)~2.3~ O~7~:
Crystal growth, structure and magnetic properties.
;
_journal_coden_ASTM PHYCE6
_journal_name_full 'Physica C (Amsterdam) (152,1988-)'
_journal_page_first 423
_journal_page_last 424
_journal_volume 153
_journal_year 1988
_chemical_formula_structural 'Ba2 Pr Cu3 O7'
_chemical_formula_sum 'Ba2 Cu3 O7 Pr'
_chemical_name_systematic 'Dibarium praseodymium(IV) tricopper 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 3.8918(2)
_cell_length_b 3.8918(2)
_cell_length_c 11.6484(8)
_cell_volume 176.4
_refine_ls_R_factor_all 0.0424
_cod_database_code 1006001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0105 0. 0. 0.0105 0. 0.0232
Pr1 0.0042 0. 0. 0.0042 0. 0.0088
Cu1 0.0408 0. 0. 0.0408 0. 0.0038
Cu2 0.0018 0. 0. 0.0018 0. 0.0088
O1 0.1258 0. 0. 0.1258 0. 0.0102
O2 0.0064 0. 0. 0.0049 0. 0.0155
O3 0.2514 0. 0. 0.2514 0. 0.0076
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1849 1. 0 d
Pr1 Pr4+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3501 1. 0 d
O1 O2- 2 g 0. 0. 0.156 1. 0 d
O2 O2- 4 i 0. 0.5 0.3676 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Pr4+ 4.000
Cu2+ 2.000
O2- -2.000
|
1006002.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006002
loop_
_publ_author_name
'Sandiumenge, F'
'Gali, S'
'Rodriguez, J'
_publ_section_title
;
X-ray profile analysis of cation distribution in Sr Al~x~ Fe~12-x~
O~19~ solid solution
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 685
_journal_page_last 692
_journal_paper_doi 10.1016/0025-5408(88)90033-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba Fe9.82 Al2.18 O19'
_chemical_formula_sum 'Al2.18 Ba Fe9.82 O19'
_chemical_name_systematic 'Barium iron(III) aluminate *'
_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 5.8298(2)
_cell_length_b 5.8298(2)
_cell_length_c 22.859(1)
_cell_volume 672.8
_refine_ls_R_factor_all 0.0785
_cod_database_code 1006002
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. 0.50(4) 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.50(4) 0 d
Fe2 Fe3+ 4 e 0. 0. 0.25733(4) 0.43(2) 0 d
Al2 Al3+ 4 e 0. 0. 0.25733(4) 0.07(2) 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.02713(2) 0.91(3) 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.02713(2) 0.09(3) 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.19030(2) 0.86(3) 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.19030(2) 0.14(3) 0 d
Fe5 Fe3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.82(2) 0 d
Al5 Al3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.18(2) 0 d
O1 O2- 4 e 0. 0. 0.15094(13) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.05454(12) 1. 0 d
O3 O2- 6 h 0.18213 0.36426(47) 0.25 1. 0 d
O4 O2- 12 k 0.15647 0.31297(35) 0.05192(8) 1. 0 d
O5 O2- 12 k 0.5026 1.00520(34) 0.14957(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Al3+ 3.000
O2- -2.000
|
1006003.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006003
loop_
_publ_author_name
'Sandiumenge, F'
'Gali, S'
'Rodriguez, J'
_publ_section_title
;
X-ray profile analysis of cation distribution in Sr Al~x~ Fe~12-x~
O~19~ solid solution
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 685
_journal_page_last 692
_journal_paper_doi 10.1016/0025-5408(88)90033-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba Fe7.95 Al4.05 O19'
_chemical_formula_sum 'Al4.05 Ba Fe7.95 O19'
_chemical_name_systematic 'Barium iron(III) aluminate *'
_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 5.7937(6)
_cell_length_b 5.7937(6)
_cell_length_c 22.763(1)
_cell_volume 661.7
_refine_ls_R_factor_all 0.069
_cod_database_code 1006003
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. 0.23(4) 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.77(4) 0 d
Fe2 Fe3+ 4 e 0. 0. 0.25733(4) 0.39(2) 0 d
Al2 Al3+ 4 e 0. 0. 0.25733(4) 0.11(2) 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.02713(2) 0.81(2) 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.02713(2) 0.19(2) 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.19030(2) 0.80(2) 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.19030(2) 0.20(2) 0 d
Fe5 Fe3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.62(2) 0 d
Al5 Al3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.38(2) 0 d
O1 O2- 4 e 0. 0. 0.15094(13) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.05454(12) 1. 0 d
O3 O2- 6 h 0.18213 0.36426(47) 0.25 1. 0 d
O4 O2- 12 k 0.15647 0.31297(35) 0.05192(8) 1. 0 d
O5 O2- 12 k 0.5026 1.00520(34) 0.14957(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Al3+ 3.000
O2- -2.000
|
1006004.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006004
loop_
_publ_author_name
'Sandiumenge, F'
'Gali, S'
'Rodriguez, J'
_publ_section_title
;
X-ray profile analysis of cation distribution in Sr Al~x~ Fe~12-x~
O~19~ solid solution
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 685
_journal_page_last 692
_journal_paper_doi 10.1016/0025-5408(88)90033-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba Fe5.64 Al6.36 O19'
_chemical_formula_sum 'Al6.36 Ba Fe5.64 O19'
_chemical_name_systematic 'Barium iron(III) aluminate *'
_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 5.7473(5)
_cell_length_b 5.7473(5)
_cell_length_c 22.585(1)
_cell_volume 646.1
_refine_ls_R_factor_all 0.0753
_cod_database_code 1006004
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. 0.04(2) 0 d
Al1 Al3+ 2 a 0. 0. 0. 0.96(2) 0 d
Fe2 Fe3+ 4 e 0. 0. 0.25733(4) 0.36(2) 0 d
Al2 Al3+ 4 e 0. 0. 0.25733(4) 0.14(2) 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.02713(2) 0.71(2) 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.02713(2) 0.29(2) 0 d
Fe4 Fe3+ 4 f 0.3333 0.6667 0.19030(2) 0.65(2) 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.19030(2) 0.35(2) 0 d
Fe5 Fe3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.36(1) 0 d
Al5 Al3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.64(1) 0 d
O1 O2- 4 e 0. 0. 0.15094(13) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.05454(12) 1. 0 d
O3 O2- 6 h 0.18213 0.36426(47) 0.25 1. 0 d
O4 O2- 12 k 0.15647 0.31297(35) 0.05192(8) 1. 0 d
O5 O2- 12 k 0.5026 1.00520(34) 0.14957(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Fe3+ 3.000
Al3+ 3.000
O2- -2.000
|
1006005.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006005
loop_
_publ_author_name
'Sandiumenge, F'
'Gali, S'
'Rodriguez, J'
_publ_section_title
;
X-ray profile analysis of cation distribution in Sr Al~x~ Fe~12-x~
O~19~ solid solution
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 685
_journal_page_last 692
_journal_paper_doi 10.1016/0025-5408(88)90033-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba Fe3.44 Al8.56 O19'
_chemical_formula_sum 'Al8.56 Ba Fe3.44 O19'
_chemical_name_systematic 'Barium iron(III) aluminate *'
_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 5.6916(5)
_cell_length_b 5.6916(5)
_cell_length_c 22.403(1)
_cell_volume 628.5
_refine_ls_R_factor_all 0.0753
_cod_database_code 1006005
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
Al1 Al3+ 2 a 0. 0. 0. 1.00(2) 0 d
Fe1 Fe3+ 4 e 0. 0. 0.25733(4) 0.31(1) 0 d
Al2 Al3+ 4 e 0. 0. 0.25733(4) 0.19(1) 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 0.02713(2) 0.55(1) 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.02713(2) 0.45(1) 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.19030(2) 0.44(1) 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.19030(2) 0.56(1) 0 d
Fe4 Fe3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.14(1) 0 d
Al5 Al3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.86(1) 0 d
O1 O2- 4 e 0. 0. 0.15094(13) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.05454(12) 1. 0 d
O3 O2- 6 h 0.18213 0.36426(47) 0.25 1. 0 d
O4 O2- 12 k 0.15647 0.31297(35) 0.05192(8) 1. 0 d
O5 O2- 12 k 0.5026 1.00520(34) 0.14957(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
Fe3+ 3.000
O2- -2.000
|
1006006.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006006
loop_
_publ_author_name
'Sandiumenge, F'
'Gali, S'
'Rodriguez, J'
_publ_section_title
;
X-ray profile analysis of cation distribution in Sr Al~x~ Fe~12-x~
O~19~ solid solution
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 685
_journal_page_last 692
_journal_paper_doi 10.1016/0025-5408(88)90033-5
_journal_volume 23
_journal_year 1988
_chemical_formula_structural 'Ba Fe2.14 Al9.86 O19'
_chemical_formula_sum 'Al9.86 Ba Fe2.14 O19'
_chemical_name_systematic 'Barium iron(III) aluminate *'
_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 5.6286(2)
_cell_length_b 5.6286(1)
_cell_length_c 22.203(1)
_cell_volume 609.2
_refine_ls_R_factor_all 0.843
_cod_database_code 1006006
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
Al1 Al3+ 2 a 0. 0. 0. 1. 0 d
Fe1 Fe3+ 4 e 0. 0. 0.25733(4) 0.168(4) 0 d
Al2 Al3+ 4 e 0. 0. 0.25733(4) 0.332(4) 0 d
Fe2 Fe3+ 4 f 0.3333 0.6667 0.02713(2) 0.307(4) 0 d
Al3 Al3+ 4 f 0.3333 0.6667 0.02713(2) 0.693(4) 0 d
Fe3 Fe3+ 4 f 0.3333 0.6667 0.19030(2) 0.264(5) 0 d
Al4 Al3+ 4 f 0.3333 0.6667 0.19030(2) 0.736(5) 0 d
Fe4 Fe3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.111(3) 0 d
Al5 Al3+ 12 k 0.16868 0.33735(7) -0.10825(1) 0.889(3) 0 d
O1 O2- 4 e 0. 0. 0.15094(13) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.05454(12) 1. 0 d
O3 O2- 6 h 0.18213 0.36426(47) 0.25 1. 0 d
O4 O2- 12 k 0.15647 0.31297(35) 0.05192(8) 1. 0 d
O5 O2- 12 k 0.5026 1.00520(34) 0.14957(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Al3+ 3.000
Fe3+ 3.000
O2- -2.000
|
1006007.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006007
loop_
_publ_author_name
'Moran, E'
'Amador, U'
'Barahona, M'
'Alario-Franco, M A'
'Vegas, A'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Ba~2~ Pr Cu~3~ O~7~: Crystal growth, structure and magnetic properties
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 369
_journal_page_last 372
_journal_paper_doi 10.1016/0038-1098(88)91047-2
_journal_volume 67
_journal_year 1988
_chemical_formula_structural 'Ba2 (Pr.3 Pr.7) (Cu.7 Cu2.3) O7.1'
_chemical_formula_sum 'Ba2 Cu3 O7.1 Pr'
_chemical_name_systematic
;
Barium praseodymium(IV) praseodymium(III) copper(III) copper(II) oxide
(2/.3/.7/.7/2.3./7.1)
;
_space_group_IT_number 123
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 123
_symmetry_space_group_name_Hall '-P 4 2'
_symmetry_space_group_name_H-M 'P 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.8918(2)
_cell_length_b 3.8918(2)
_cell_length_c 11.6484(8)
_cell_volume 176.4
_refine_ls_R_factor_all 0.042
_cod_database_code 1006007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0104(5) 0. 0. 0.0104(5) 0. 0.0217(8)
Pr1 0.0038(5) 0. 0. 0.0038(5) 0. 0.0077(7)
Cu1 0.0414(25) 0. 0. 0.0414(25) 0. 0.0007(19)
Cu2 0.0024(8) 0. 0. 0.0024(8) 0. 0.0074(12)
O1 0.140(28) 0. 0. 0.140(28) 0. 0.0018(88)
O2 0.0052(54) 0. 0. 0.0008(51) 0. 0.0163(51)
O3 0.129(74) 0. 0. 0.029(32) 0. 0.041(30)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1849(2) 1. 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3502(3) 1. 0 d
O1 O2- 2 g 0. 0. 0.158(2) 1. 0 d
O2 O2- 4 i 0. 0.5 0.368(1) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.55 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Pr3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006008.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006008
loop_
_publ_author_name
'Moran, E'
'Amador, U'
'Barahona, M'
'Alario-Franco, M A'
'Vegas, A'
'Rodriguez-Carvajal, J'
_publ_section_title
;
Ba~2~ Pr Cu~3~ O~7~: Crystal growth, structure and magnetic properties
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 369
_journal_page_last 372
_journal_paper_doi 10.1016/0038-1098(88)91047-2
_journal_volume 67
_journal_year 1988
_chemical_formula_structural 'Ba2 (Pr.3 Pr.7) (Cu.7 Cu2.3) O6.9'
_chemical_formula_sum 'Ba2 Cu3 O6.9 Pr'
_chemical_name_systematic
;
Barium praseodymium(IV) praseodymium(III) copper(III) copper(II) oxide
(2/.3/.7/.7/2.3./6.9)
;
_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 3.8918(2)
_cell_length_b 3.8918(2)
_cell_length_c 11.6484(8)
_cell_volume 176.4
_refine_ls_R_factor_all 0.0424
_cod_database_code 1006008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0105(5) 0. 0. 0.0105(5) 0. 0.0232(6)
Pr1 0.0042(5) 0. 0. 0.0042(5) 0. 0.0088(6)
Cu1 0.0408(21) 0. 0. 0.0408(21) 0. 0.0038(17)
Cu2 0.0018(8) 0. 0. 0.0018(8) 0. 0.0088(11)
O1 0.1258(203) 0. 0. 0.1258(203) 0. 0.0102(110)
O2 0.0064(46) 0. 0. 0.0049(45) 0. 0.0155(40)
O3 0.252(140) 0. 0. 0.218(124) 0. 0.0076(226)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1849(1) 1. 0 d
Pr1 Pr3+ 1 d 0.5 0.5 0.5 1. 0 d
Cu1 Cu3+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3501(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.156(2) 1. 0 d
O2 O2- 4 i 0. 0.5 0.3676(8) 1. 0 d
O3 O2- 2 f 0. 0.5 0. 0.45 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Pr3+ 3.000
Cu3+ 3.000
Cu2+ 2.000
O2- -2.000
|
1006009.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006009
loop_
_publ_author_name
'Obradors, X'
'Labarta, A'
'Isalgue, A'
'Tejada, J'
'Rodriguez, J'
'Pernet, M'
_publ_section_title
;
Magnetic frustration and lattice dimensionality in Sr Cr~8~ Ga~4~ O~19~
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 189
_journal_page_last 192
_journal_paper_doi 10.1016/0038-1098(88)90885-X
_journal_volume 65
_journal_year 1988
_chemical_formula_structural 'Sr Cr7.87 Ga4.13 O19'
_chemical_formula_sum 'Cr7.87 Ga4.13 O19 Sr'
_chemical_name_systematic
;
Strontium chromium gallium oxide (1/7.9/4.1/19)
;
_space_group_IT_number 194
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 194
_symmetry_space_group_name_Hall '-P 6c 2c'
_symmetry_space_group_name_H-M 'P 63/m m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 5.7993(1)
_cell_length_b 5.7993(1)
_cell_length_c 22.6584(3)
_cell_volume 660.0
_refine_ls_R_factor_all 0.032
_cod_database_code 1006009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-x,1/2-z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 b 0. 0. 0.25 1. 0 d
Ga1 Ga3+ 2 a 0. 0. 0. 0.04 0 d
Cr1 Cr3+ 2 a 0. 0. 0. 0.96 0 d
Ga2 Ga3+ 4 e 0. 0. 0.2561(3) 0.5 0 d
Ga3 Ga3+ 4 f 0.3333 0.6667 0.0282(1) 1. 0 d
Ga4 Ga3+ 4 f 0.3333 0.6667 0.1925(2) 0.135(15) 0 d
Cr2 Cr3+ 4 f 0.3333 0.6667 0.1925(2) 0.865(15) 0 d
Ga5 Ga3+ 12 k 0.1681(4) 0.3362(4) -0.1084(1) 0.1367 0 d
Cr3 Cr3+ 12 k 0.1681(4) 0.3362(4) -0.1084(1) 0.8633 0 d
O1 O2- 4 e 0. 0. 0.1515(1) 1. 0 d
O2 O2- 4 f 0.3333 0.6667 -0.0545(1) 1. 0 d
O3 O2- 6 h 0.1821(2) 0.3642(2) 0.25 1. 0 d
O4 O2- 12 k 0.1567(2) 0.3134(4) 0.0528(1) 1. 0 d
O5 O2- 12 k 0.5053(2) 0.0106(4) 0.1510(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ga3+ 3.000
Cr3+ 3.000
O2- -2.000
|
1006010.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006010
loop_
_publ_author_name
'Puche, R S'
'Fernandez, F'
'Rodriguez Carvajal, J'
'Martinez, J L'
_publ_section_title
;
Magnetic And X-Ray Diffraction Characterization of Stoichiometric Pr~2~
Ni O~4~ and Nd~2~ Ni O~4~ Oxides
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 273
_journal_page_last 277
_journal_paper_doi 10.1016/0038-1098(89)90809-0
_journal_volume 72
_journal_year 1989
_chemical_formula_structural 'Pr2 Ni O4'
_chemical_formula_sum 'Ni O4 Pr2'
_chemical_name_systematic 'Dipraseodymium 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 5.4042(5)
_cell_length_b 5.5780(5)
_cell_length_c 12.220(1)
_cell_volume 368.4
_cod_database_code 1006010
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
Pr1 Pr3+ 8 f 0. -0.0150(6) 0.3621(2) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.0186(2) 1. 0 d
O2 O2- 8 f 0. 0.079(4) 0.179(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3.000
Ni2+ 2.000
O2- -2.000
|
1006011.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1006011
loop_
_publ_author_name
'Puche, R S'
'Fernandez, F'
'Rodriguez Carvajal, J'
'Martinez, J L'
_publ_section_title
;
Magnetic And X-Ray Diffraction Characterization of Stoichiometric Pr~2~
Ni O~4~ and Nd~2~ Ni O~4~ Oxides
;
_journal_coden_ASTM SSCOA4
_journal_name_full 'Solid State Communications'
_journal_page_first 273
_journal_page_last 277
_journal_paper_doi 10.1016/0038-1098(89)90809-0
_journal_volume 72
_journal_year 1989
_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 5.3814(5)
_cell_length_b 5.5850(2)
_cell_length_c 12.1143(4)
_cell_volume 364.1
_cod_database_code 1006011
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
Nd1 Nd3+ 8 f 0. -0.0151(3) 0.3637(1) 1. 0 d
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 8 e 0.25 0.25 -0.011(2) 1. 0 d
O2 O2- 8 f 0. 0.078(3) 0.182(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd3+ 3.000
Ni2+ 2.000
O2- -2.000
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