file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
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1007219.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007219
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal Structures of Two New Types of cyclo-Tetraphosphates:
Tetracalcium tetrapotassium tris(cyclo-tetraphosphate) octahydrate and
Calcium disodium cyclo-tetraphosphate 5.5-hydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 212
_journal_page_last 216
_journal_volume 44
_journal_year 1988
_chemical_formula_structural 'Ca4 K4 (P4 O12)3 (H2 O)8'
_chemical_formula_sum 'Ca4 H16 K4 O44 P12'
_chemical_name_systematic
;
Tetracalcium tetrapotassium cyclo-tetraphosphate octahydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 89.31
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 20.38(1)
_cell_length_b 12.683(5)
_cell_length_c 7.830(2)
_cell_volume 2023.7
_refine_ls_R_factor_all 0.031
_cod_original_formula_sum 'H16 Ca4 K4 O44 P12'
_cod_database_code 1007219
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0.12316(4) 0.25512(6) 0.4940(1) 1. 0 d
Ca2 Ca2+ 4 e 0.08625(4) 0.80389(6) -0.0005(1) 1. 0 d
K1 K1+ 4 e 0.16263(5) 0.23065(9) 0.0115(1) 1. 0 d
K2 K1+ 4 e 0.33452(5) 0.05043(9) 0.2650(2) 1. 0 d
P1 P5+ 4 e 0.28343(5) 0.32829(8) 0.3149(1) 1. 0 d
P2 P5+ 4 e 0.38260(5) 0.49243(8) 0.3322(1) 1. 0 d
P3 P5+ 4 e 0.13871(5) 0.00394(8) 0.2994(1) 1. 0 d
P4 P5+ 4 e 0.28189(5) 0.31449(8) 0.6836(1) 1. 0 d
P5 P5+ 4 e 0.52083(5) 0.11367(8) 0.1677(1) 1. 0 d
P6 P5+ 4 e 0.51679(5) 0.11080(8) -0.2094(1) 1. 0 d
O1 O2- 4 e 0.3185(1) 0.2670(2) 0.1815(4) 1. 0 d
O2 O2- 4 e 0.2105(1) 0.3335(2) 0.3141(4) 1. 0 d
O3 O2- 4 e 0.3085(1) 0.4487(2) 0.3134(4) 1. 0 d
O4 O2- 4 e 0.0715(1) 0.9252(2) 0.7691(4) 1. 0 d
O5 O2- 4 e 0.1206(2) 0.1076(2) 0.7002(4) 1. 0 d
O6 O2- 4 e 0.1021(1) 0.9678(2) 0.4721(4) 1. 0 d
O7 O2- 4 e 0.0995(2) -0.0351(2) 0.1545(4) 1. 0 d
O8 O2- 4 e 0.1562(2) 0.1170(2) 0.3102(4) 1. 0 d
O9 O2- 4 e 0.2927(1) 0.4402(2) 0.6908(4) 1. 0 d
O10 O2- 4 e 0.3255(1) 0.2619(2) 0.8076(4) 1. 0 d
O11 O2- 4 e 0.2904(1) 0.7983(3) 0.3058(4) 1. 0 d
O12 O2- 4 e 0.1911(1) 0.7856(2) 0.5038(4) 1. 0 d
O13 O2- 4 e 0.4528(1) 0.1563(2) 0.1619(4) 1. 0 d
O14 O2- 4 e 0.4258(1) 0.8306(3) 0.7459(4) 1. 0 d
O15 O2- 4 e 0.4790(2) 0.0029(2) 0.7562(4) 1. 0 d
O16 O2- 4 e 0.4667(2) 0.1960(2) 0.7904(4) 1. 0 d
O17 O2- 4 e 0.4257(1) 0.8810(3) 0.3269(4) 1. 0 d
O18 O2- 4 e 0.4526(1) 0.9079(2) 0.0242(4) 1. 0 d
O19 O2- 4 e 0.2311(2) 0.5768(3) 0.0405(6) 1. 0 d
O20 O2- 4 e 0.4880(2) 0.6839(3) 0.5074(5) 1. 0 d
O21 O2- 4 e 0.0291(1) 0.1365(3) -0.0131(4) 1. 0 d
O22 O2- 4 e 0.1572(2) 0.5517(4) 0.3928(7) 1. 0 d
H1 H1+ 4 e 0.297(4) 0.124(7) 0.91(1) 1. 0 d
H2 H1+ 4 e 0.241(4) 0.545(6) 0.12(1) 1. 0 d
H3 H1+ 4 e 0.500(4) 0.304(6) 0.57(1) 1. 0 d
H4 H1+ 4 e 0.513(4) 0.664(7) 0.60(1) 1. 0 d
H5 H1+ 4 e 0.464(3) 0.582(6) 0.97(1) 1. 0 d
H6 H1+ 4 e 0.048(4) 0.128(6) 0.90(1) 1. 0 d
H7 H1+ 4 e 0.360(4) 0.104(7) 0.64(1) 1. 0 d
H8 H1+ 4 e 0.140(4) 0.493(7) 0.38(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007220.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007220
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Schuelke, U'
_publ_section_title
;
Silver-potassium cyclodecaphosphate decahydrate,
Ag~4~K~6~P~10~O~30~.10H~2~O: a new example of a phosphoric 10-member
ring anion
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 299
_journal_page_last 304
_journal_paper_doi 10.1016/0022-4596(92)90037-V
_journal_volume 97
_journal_year 1992
_chemical_formula_structural 'Ag4 K6 (P10 O30) (H2 O)10'
_chemical_formula_sum 'Ag4 H20 K6 O40 P10'
_chemical_name_systematic
;
Tetrasilver hexapotassium cyclo-decaphosphate decahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 105.38(5)
_cell_angle_beta 101.03(5)
_cell_angle_gamma 87.51(5)
_cell_formula_units_Z 1
_cell_length_a 14.267(7)
_cell_length_b 7.305(1)
_cell_length_c 10.319(4)
_cell_volume 1017.8
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'H20 Ag4 K6 O40 P10'
_cod_database_code 1007220
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
Ag1 0.0310(2) -0.0013(2) 0.0135(2) 0.0261(2) 0.0037(2) 0.0361(3)
Ag2 0.0353(3) 0.0068(2) 0.0044(2) 0.0274(2) 0.0108(2) 0.0224(2)
K1 0.0304(6) 0.0008(5) 0.0050(5) 0.0220(5) 0.0032(4) 0.0166(5)
K2 0.0434(8) -0.0013(6) 0.0018(6) 0.0263(6) 0.0082(5) 0.0251(6)
K3 0.0285(7) 0.0017(6) 0.0053(6) 0.0380(7) 0.0110(6) 0.0367(8)
P1 0.0192(6) .0000(5) 0.0033(5) 0.0127(5) 0.0046(4) 0.0141(6)
P2 0.0221(6) 0.0005(5) 0.0037(5) 0.0131(5) 0.0054(4) 0.0131(5)
P3 0.0247(7) 0.0007(5) 0.0082(5) 0.0156(6) 0.0031(5) 0.0170(6)
P4 0.0276(7) 0.0003(5) 0.0070(6) 0.0156(6) 0.0033(5) 0.0157(6)
P5 0.0210(6) -0.0006(5) 0.0060(5) 0.0164(6) 0.0039(5) 0.0164(6)
O1 0.031(2) -0.001(2) 0.008(2) 0.025(2) 0.010(1) 0.018(2)
O2 0.032(2) 0.006(2) -0.001(2) 0.015(2) 0.003(1) 0.016(2)
O3 0.021(2) -0.004(2) 0.004(2) 0.029(2) 0.010(1) 0.018(2)
O4 0.029(2) 0.001(2) 0.003(2) 0.015(2) -0.003(2) 0.019(2)
O5 0.039(2) .000(2) 0.006(2) 0.017(2) 0.013(1) 0.024(2)
O6 0.035(2) 0.002(2) 0.004(2) 0.022(2) 0.002(1) 0.012(2)
O7 0.023(2) 0.001(2) 0.011(2) 0.017(2) 0.003(2) 0.028(2)
O8 0.044(3) 0.007(2) 0.017(2) 0.016(2) 0.005(2) 0.033(2)
O9 0.028(2) -0.003(2) 0.001(2) 0.045(3) 0.007(2) 0.024(2)
O10 0.044(2) 0.004(2) 0.021(2) 0.020(2) 0.005(2) 0.023(2)
O11 0.039(3) 0.014(2) 0.012(2) 0.038(2) 0.016(2) 0.023(2)
O12 0.043(3) -0.011(2) 0.005(2) 0.029(2) 0.002(2) 0.027(2)
O13 0.041(3) -0.001(2) 0.005(2) 0.024(2) 0.006(1) 0.015(2)
O14 0.029(2) 0.004(2) 0.011(2) 0.022(2) .000(2) 0.028(2)
O15 0.022(2) -0.002(2) 0.007(2) 0.016(2) 0.001(1) 0.023(2)
O16 0.048(3) -0.004(2) 0.013(2) 0.028(2) 0.002(2) 0.034(3)
O17 0.068(4) 0.011(3) 0.021(3) 0.047(3) 0.017(3) 0.049(3)
O18 0.058(3) 0.009(3) 0.009(2) 0.035(3) 0.007(2) 0.021(2)
O19 0.049(3) 0.003(3) 0.006(3) 0.040(3) 0.019(2) 0.052(3)
O20 0.058(4) 0.004(3) 0.020(3) 0.041(3) 0.015(3) 0.060(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
Ag1 Ag1+ 2 i 0.05641(4) 0.30269(8) 0.44820(6) 1. 0 d
Ag2 Ag1+ 2 i 0.85582(4) 0.79115(8) 0.83806(6) 1. 0 d
K1 K1+ 2 i 0.9061(1) 0.3866(2) 0.0538(1) 1. 0 d
K2 K1+ 2 i 0.2388(1) 0.6756(2) 0.6427(2) 1. 0 d
K3 K1+ 2 i 0.5207(1) 0.7270(3) 0.1867(2) 1. 0 d
P1 P5+ 2 i -0.0937(1) 0.3093(2) 0.6727(2) 1. 0 d
P2 P5+ 2 i -0.0459(1) -0.0597(2) 0.2020(2) 1. 0 d
P3 P5+ 2 i 0.2144(1) 0.2049(2) 0.7364(2) 1. 0 d
P4 P5+ 2 i 0.2918(1) 0.1917(2) 0.4948(2) 1. 0 d
P5 P5+ 2 i 0.2713(1) 0.8281(2) 0.2826(2) 1. 0 d
O1 O2- 2 i 0.0746(4) 0.6466(6) 0.4527(4) 1. 0 d
O2 O2- 2 i 0.0370(4) 0.8796(6) 0.3120(5) 1. 0 d
O3 O2- 2 i 0.7981(3) 0.2346(6) 0.6308(4) 1. 0 d
O4 O2- 2 i 0.0798(4) 0.5412(6) 0.1958(5) 1. 0 d
O5 O2- 2 i -0.0232(4) 0.1390(6) 0.2077(5) 1. 0 d
O6 O2- 2 i 0.0623(4) 0.2102(6) 0.9291(4) 1. 0 d
O7 O2- 2 i 0.1354(3) 0.0468(6) 0.7234(5) 1. 0 d
O8 O2- 2 i 0.1690(4) 0.3873(6) 0.7251(5) 1. 0 d
O9 O2- 2 i 0.7076(4) 0.8009(8) 0.1460(5) 1. 0 d
O10 O2- 2 i 0.7480(4) 0.9019(6) 0.4014(5) 1. 0 d
O11 O2- 2 i 0.2116(4) 0.2807(7) 0.4182(5) 1. 0 d
O12 O2- 2 i 0.3761(4) 0.3083(8) 0.5694(5) 1. 0 d
O13 O2- 2 i 0.2129(4) 0.8893(7) 0.1658(5) 1. 0 d
O14 O2- 2 i 0.6546(4) 0.3190(7) 0.7440(5) 1. 0 d
O15 O2- 2 i 0.3258(3) 0.0051(6) 0.3967(5) 1. 0 d
O16 O2- 2 i 0.6971(4) 0.6965(8) 0.8673(6) 1. 2 d
O17 O2- 2 i 0.5535(5) 0.340(1) 0.0924(7) 1. 2 d
O18 O2- 2 i 0.7233(5) 0.1437(8) 0.0722(5) 1. 2 d
O19 O2- 2 i 0.5867(5) 0.3375(9) 0.4548(7) 1. 2 d
O20 O2- 2 i 0.4706(5) 0.1086(9) 0.2226(7) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007221.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-15 21:05:01 +0300 (Tue, 15 Aug 2017) $
#$Revision: 199772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007221
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
'Durif, A.'
_publ_section_title
;
Synthesis and crystal structure of an adduct between guanidinium
monophosphate and guanidinium chloride:
[C(NH2)3]3PO4 · [C(NH2)3]Cl · 2H2O
;
_journal_coden_ASTM CRAMED
_journal_issue 9
_journal_name_full
;
Comptes Rendus de l'Academie des Sciences, Serie II: Mecanique, Physique,
Chimie, Sciences de la Terre et de l'Univers
;
_journal_page_first 1179
_journal_page_last 1184
_journal_volume 317
_journal_year 1993
_chemical_formula_structural
;
((C (N H2)3)3 (P O4)) ((C (N H2)3) Cl) (H2 O)2
;
_chemical_formula_sum 'C4 H28 Cl N12 O6 P'
_chemical_name_systematic
;
Triguanidinium phosphate - guanidinium chloride - water (1/1/2)
;
_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 14.038(3)
_cell_length_b 13.906(8)
_cell_length_c 9.961(2)
_cell_volume 1944.5
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H28 Cl N12 O6 P'
_cod_database_code 1007221
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0280(3) -0.0035(4) -0.0013(4) 0.0252(3) -0.0018(4) 0.0245(3)
O1 0.050(1) -0.010(1) -0.009(1) 0.026(1) 0.002(1) 0.039(1)
O2 0.034(1) -0.007(1) 0.002(1) 0.036(1) -0.010(1) 0.027(1)
O3 0.029(1) -0.003(1) 0.004(1) 0.053(2) -0.016(1) 0.038(1)
O4 0.036(1) 0.002(1) 0.004(1) 0.038(1) -0.007(1) 0.034(1)
Cl1 0.0454(5) 0.0038(5) 0.0126(7) 0.0550(6) 0.0072(8) 0.0772(7)
O5 0.079(2) -0.012(2) 0.014(2) 0.049(2) 0.013(2) 0.036(1)
O6 0.051(2) 0.014(2) -0.005(2) 0.064(2) 0.016(2) 0.050(2)
C1 0.029(2) 0.003(2) .000(2) 0.034(2) -0.002(2) 0.032(2)
C2 0.046(2) -0.012(2) 0.001(2) 0.049(2) -0.002(2) 0.045(2)
C3 0.038(2) 0.008(2) .000(2) 0.035(2) -0.001(2) 0.036(2)
C4 0.045(2) -0.005(2) -0.001(2) 0.043(2) -0.008(2) 0.037(2)
N1 0.038(2) 0.008(2) -0.002(2) 0.051(2) 0.009(2) 0.035(2)
N2 0.040(2) 0.010(2) -0.002(2) 0.046(2) 0.006(2) 0.033(2)
N3 0.036(2) -0.016(2) -0.004(1) 0.061(2) 0.003(2) 0.030(2)
N4 0.035(2) .000(2) -0.013(2) 0.042(2) -0.016(2) 0.083(3)
N5 0.074(3) -0.004(2) -0.005(3) 0.044(2) 0.014(2) 0.074(3)
N6 0.051(2) -0.016(2) -0.020(2) 0.058(2) -0.007(3) 0.089(3)
N7 0.060(2) 0.003(2) 0.016(2) 0.031(2) -0.010(2) 0.051(2)
N8 0.053(2) -0.005(2) -0.013(2) 0.040(2) .000(2) 0.050(2)
N9 0.058(2) 0.004(2) -0.015(2) 0.029(1) 0.003(2) 0.049(2)
N10 0.074(3) 0.012(2) 0.018(2) 0.046(2) 0.003(2) 0.051(2)
N11 0.072(2) -0.034(2) 0.013(2) 0.067(2) -0.019(2) 0.047(2)
N12 0.102(3) -0.027(2) 0.024(2) 0.070(2) -0.018(2) 0.038(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_calc_flag
P1 P5+ 4 a 0.40393(7) 0.13784(6) 0.1019(1) 1 d
O1 O2- 4 a 0.4469(2) 0.2374(2) 0.0733(3) 1 d
O2 O2- 4 a 0.3861(2) 0.0839(2) -0.0312(3) 1 d
O3 O2- 4 a 0.3077(2) 0.1477(2) 0.1751(3) 1 d
O4 O2- 4 a 0.0256(2) 0.9194(2) 0.6889(3) 1 d
Cl1 Cl1- 4 a 0.14907(9) 0.42118(9) 0.4003(2) 1 d
O5 O2- 4 a 0.7358(3) 0.7335(2) 0.0960(3) 1 d
O6 O2- 4 a -0.0042(2) 0.0053(3) 0.3064(3) 1 d
C1 C4+ 4 a 0.8610(3) 0.5000(3) 0.5100(4) 1 d
C2 C4+ 4 a 0.6997(3) 0.1362(4) 0.0049(5) 1 d
C3 C4+ 4 a 0.4267(3) 0.8253(3) 0.1440(4) 1 d
C4 C4+ 4 a 0.1055(3) 0.7263(3) 0.2110(4) 1 d
N1 N3- 4 a 0.7946(2) 0.5119(3) 0.6017(4) 1 d
N2 N3- 4 a 0.8492(2) 0.5371(2) 0.3878(4) 1 d
N3 N3- 4 a 0.4396(2) 0.0492(3) 0.4605(4) 1 d
N4 N3- 4 a 0.8406(3) 0.9347(3) 0.5732(5) 1 d
N5 N3- 4 a 0.1533(4) 0.2843(3) 0.0177(5) 1 d
N6 N3- 4 a 0.7123(3) 0.8759(3) 0.4594(5) 1 d
N7 N3- 4 a 0.1234(3) 0.1268(2) 0.5529(4) 1 d
N8 N3- 4 a 0.5135(3) 0.3693(3) 0.2763(4) 1 d
N9 N3- 4 a 0.4151(3) 0.7292(2) 0.1537(4) 1 d
N10 N3- 4 a 0.8474(3) 0.3063(3) 0.2701(4) 1 d
N11 N3- 4 a 0.0500(3) 0.6938(3) 0.3093(4) 1 d
N12 N3- 4 a 0.1095(4) 0.6785(3) 0.0964(4) 1 d
H1 H1+ 4 a 0.290(3) 0.214(3) 0.350(4) 1 d
H2 H1+ 4 a 0.238(3) 0.279(3) 0.394(5) 1 d
H3 H1+ 4 a 0.441(5) 0.541(4) 0.708(7) 1 d
H4 H1+ 4 a 0.983(3) 0.486(3) 0.155(5) 1 d
H5 H1+ 4 a 0.266(3) 0.050(3) 0.918(5) 1 d
H6 H1+ 4 a 0.794(2) 0.488(3) 0.647(4) 1 d
H7 H1+ 4 a 0.202(3) 0.065(3) 0.122(5) 1 d
H8 H1+ 4 a 0.396(3) 0.970(3) 0.670(4) 1 d
H9 H1+ 4 a 0.023(3) 0.948(3) 0.020(4) 1 d
H10 H1+ 4 a 0.557(3) 0.565(3) 0.119(5) 1 d
H11 H1+ 4 a 0.899(3) 0.927(3) 0.608(5) 1 d
H12 H1+ 4 a 0.312(3) 0.519(3) 0.414(4) 1 d
H13 H1+ 4 a 0.176(4) 0.239(4) 0.058(6) 1 d
H14 H1+ 4 a 0.098(4) 0.271(4) -0.004(5) 1 d
H15 H1+ 4 a 0.690(3) 0.837(3) 0.431(5) 1 d
H16 H1+ 4 a 0.184(4) 0.576(4) 0.519(6) 1 d
H17 H1+ 4 a 0.387(3) 0.919(3) 0.042(4) 1 d
H18 H1+ 4 a 0.669(4) 0.344(4) 0.507(5) 1 d
H19 H1+ 4 a 0.008(3) 0.659(3) 0.726(4) 1 d
H20 H1+ 4 a 0.012(4) 0.064(4) 0.714(5) 1 d
H21 H1+ 4 a 0.117(3) 0.303(3) 0.606(5) 1 d
H22 H1+ 4 a 0.464(3) 0.703(3) 0.216(5) 1 d
H23 H1+ 4 a 0.814(3) 0.323(3) 0.326(5) 1 d
H24 H1+ 4 a 0.643(3) 0.663(3) 0.697(5) 1 d
H25 H1+ 4 a 0.528(3) 0.859(3) 0.703(5) 1 d
H26 H1+ 4 a 0.052(3) 0.732(3) 0.392(5) 1 d
H27 H1+ 4 a 0.414(3) 0.378(3) 0.594(5) 1 d
H28 H1+ 4 a 0.364(3) 0.308(3) 0.544(4) 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
P5+ 5.000 1.05
O2- -2.000 0.68
Cl1- -1.000 0.99
C4+ 4.000 0.68
N3- -3.000 0.68
H1+ 1.000 ?
|
1007222.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-13 15:04:05 +0300 (Tue, 13 Sep 2016) $
#$Revision: 186542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007222
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Disodium-lithium cyclotriphosphate tetrahydrate: Na~2~LiP~3~O~9~ .
4H~2~O
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1075
_journal_page_last 1082
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Na2 Li (P3 O9) (H2 O)4'
_chemical_formula_sum 'H8 Li Na2 O13 P3'
_chemical_name_systematic
;
Disodium lithium cyclo-triphosphate tetrahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 95.00(2)
_cell_angle_beta 104.36(2)
_cell_angle_gamma 107.75(3)
_cell_formula_units_Z 2
_cell_length_a 6.905(2)
_cell_length_b 9.346(3)
_cell_length_c 9.876(2)
_cell_volume 578.8
_refine_ls_R_factor_all 0.019
_cod_database_code 1007222
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
Na1 0.0222(2) 0.0086(1) 0.0083(1) 0.0228(2) 0.0044(2) 0.0217(2)
Na2 0.0197(2) 0.0066(1) 0.0103(2) 0.0217(2) 0.0063(2) 0.0310(2)
Li1 0.0179(7) 0.0035(6) 0.0048(6) 0.0227(8) -0.0005(7) 0.0161(7)
P1 0.01172(7) 0.00322(6) 0.00408(6) 0.01138(8) 0.00060(7) 0.01165(8)
P2 0.01418(8) 0.00465(6) 0.00476(6) 0.01583(8) 0.00388(7) 0.01153(8)
P3 0.01076(7) 0.00269(6) 0.00363(6) 0.01075(8) 0.00144(7) 0.01234(8)
O1 0.0239(3) -0.0006(2) 0.0070(2) 0.0151(3) 0.0017(2) 0.0130(3)
O2 0.0126(2) 0.0028(2) 0.0059(2) 0.0120(2) 0.0004(2) 0.0150(3)
O3 0.0255(3) 0.0076(2) 0.0160(2) 0.0150(3) 0.0006(3) 0.0313(3)
O4 0.0142(3) 0.0026(2) .0000(3) 0.0246(3) 0.0074(3) 0.0225(3)
O5 0.0250(3) 0.0060(2) 0.0120(2) 0.0144(3) 0.0029(2) 0.0171(3)
O6 0.0249(3) 0.0029(3) 0.0115(2) 0.0225(3) 0.0038(3) 0.0160(3)
O7 0.0205(3) 0.0153(2) 0.0035(3) 0.0382(4) 0.0095(3) 0.0250(4)
O8 0.0138(3) -0.0011(2) 0.0031(2) 0.0184(3) -0.0015(3) 0.0184(3)
O9 0.0185(2) 0.0104(2) 0.0060(2) 0.0192(3) 0.0059(3) 0.0219(3)
O10 0.0188(3) 0.0112(3) 0.0045(3) 0.0405(4) 0.0081(3) 0.0227(4)
O11 0.0219(3) 0.0166(3) 0.0126(3) 0.0395(4) 0.0170(3) 0.0372(4)
O12 0.0355(4) -0.0010(3) 0.0068(3) 0.0198(3) 0.0015(3) 0.0194(3)
O13 0.0309(4) 0.0125(3) 0.0082(4) 0.0290(4) 0.0059(4) 0.0456(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
Na1 Na1+ 2 i 0.43116(7) 0.05255(5) 0.15048(5) 1. 0 d
Na2 Na1+ 2 i 0.81037(7) 0.34023(5) 0.03506(6) 1. 0 d
Li1 Li1+ 2 i 0.3648(3) 0.2532(2) 0.3888(2) 1. 0 d
P1 P5+ 2 i 0.73388(4) 0.70413(3) 0.03623(3) 1. 0 d
P2 P5+ 2 i 0.82272(4) 0.77997(3) 0.33971(3) 1. 0 d
P3 P5+ 2 i 0.92333(4) 0.01914(3) 0.17935(3) 1. 0 d
O1 O2- 2 i 0.6969(1) 0.67330(9) 0.18734(8) 1. 0 d
O2 O2- 2 i 0.9193(1) 0.86919(8) 0.08422(8) 1. 0 d
O3 O2- 2 i 0.1735(1) 0.40455(9) 0.01644(9) 1. 0 d
O4 O2- 2 i 0.4626(1) 0.2823(1) 0.05392(9) 1. 0 d
O5 O2- 2 i 0.8384(1) 0.94603(8) 0.30497(8) 1. 0 d
O6 O2- 2 i 0.6731(1) 0.7424(1) 0.42686(8) 1. 0 d
O7 O2- 2 i 0.0352(1) 0.7655(1) 0.3864(1) 1. 0 d
O8 O2- 2 i 0.1492(1) 0.11554(9) 0.23549(9) 1. 0 d
O9 O2- 2 i 0.7632(1) 0.08082(8) 0.10139(9) 1. 0 d
O10 O2- 2 i 0.6334(1) 0.2256(1) 0.3786(1) 1. 0 d
O11 O2- 2 i 0.3224(1) 0.8057(1) 0.2180(1) 1. 0 d
O12 O2- 2 i 0.3714(2) 0.4473(1) 0.32593(9) 1. 0 d
O13 O2- 2 i 0.9460(2) 0.4376(1) 0.2923(1) 1. 0 d
H1 H1+ 2 i 0.722(3) 0.205(2) 0.449(2) 1. 0 d
H2 H1+ 2 i 0.712(3) 0.301(3) 0.347(3) 1. 0 d
H3 H1+ 2 i 0.406(3) 0.790(2) 0.278(2) 1. 0 d
H4 H1+ 2 i 0.225(3) 0.793(2) 0.255(3) 1. 0 d
H5 H1+ 2 i 0.470(3) 0.528(2) 0.355(2) 1. 0 d
H6 H1+ 2 i 0.356(4) 0.441(2) 0.239(2) 1. 0 d
H7 H1+ 2 i 0.063(3) 0.430(2) 0.318(2) 1. 0 d
H8 H1+ 2 i 0.980(4) 0.536(3) 0.322(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Li1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007223.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-14 18:32:16 +0300 (Wed, 14 Sep 2016) $
#$Revision: 186563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007223
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Cs~2~H~2~P~2~O~7~.Te(OH)~6~, a new adduct between a diphosphate
andtelluric acid
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1153
_journal_page_last 1162
_journal_volume 30
_journal_year 1993
_chemical_formula_structural '(Cs2 (H2 P2 O7)) (Te (O H)6)'
_chemical_formula_sum 'Cs2 H8 O13 P2 Te'
_chemical_name_systematic
;
Dicaesium dihydrogendiphosphate - telluric acid (1/1)
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 106.55(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 20.518(7)
_cell_length_b 8.372(3)
_cell_length_c 16.652(6)
_cell_volume 2741.9
_refine_ls_R_factor_all 0.033
_cod_original_formula_sum 'H8 Cs2 O13 P2 Te'
_cod_database_code 1007223
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 8 f 0.87070(1) 0.46995(3) 0.57284(1) 1. 0 d
Cs1 Cs1+ 8 f 0.84289(1) 0.97317(4) 0.54630(2) 1. 0 d
Cs2 Cs1+ 8 f 0.58922(2) 0.15645(4) 0.16894(2) 1. 0 d
P1 P5+ 8 f 0.18934(5) 0.1797(1) 0.21213(6) 1. 0 d
P2 P5+ 8 f 0.04472(5) 0.1402(2) 0.13130(7) 1. 0 d
O1 O2- 8 f 0.0637(2) 0.4786(4) 0.3223(2) 1. 0 d
O2 O2- 8 f 0.1924(1) 0.3737(4) 0.4113(2) 1. 0 d
O3 O2- 8 f 0.3367(1) 0.1883(4) 0.1341(2) 1. 0 d
O4 O2- 8 f 0.4095(2) 0.1261(4) 0.5152(2) 1. 0 d
O5 O2- 8 f 0.1963(2) 0.4275(4) 0.0305(2) 1. 0 d
O6 O2- 8 f 0.4308(2) 0.1941(4) 0.0570(2) 1. 0 d
O7 O2- 8 f 0.2032(1) 0.1661(4) 0.1288(2) 1. 0 d
O8 O2- 8 f 0.1929(2) 0.3470(5) 0.2481(2) 1. 0 d
O9 O2- 8 f 0.2342(2) 0.0721(6) 0.2812(2) 1. 0 d
O10 O2- 8 f 0.1145(2) 0.1137(5) 0.2047(2) 1. 0 d
O11 O2- 8 f 0.0425(2) 0.3008(5) 0.0919(2) 1. 0 d
O12 O2- 8 f 0.4566(2) 0.5022(5) 0.4293(3) 1. 0 d
O13 O2- 8 f 0.0104(2) 0.122(1) 0.3248(2) 1. 0 d
H1 H1+ 8 f 0.051(4) 0.40(1) 0.317(5) 1. 0 d
H2 H1+ 8 f 0.191(4) 0.395(9) 0.361(4) 1. 0 d
H3 H1+ 8 f 0.297(4) 0.18(1) 0.123(5) 1. 0 d
H4 H1+ 8 f 0.052(4) 0.37(1) 0.466(5) 1. 0 d
H5 H1+ 8 f 0.195(4) 0.34(1) 0.057(5) 1. 0 d
H6 H1+ 8 f 0.062(4) 0.31(1) -0.003(5) 1. 0 d
H7 H1+ 8 f 0.247(4) 0.48(1) 0.240(4) 1. 0 d
H8 H1+ 8 f 0.013(8) 0.12(2) 0.24(1) 0.5 0 d
H9 H1+ 8 f 0.015(9) 0.99(2) 0.027(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007224.cif | #------------------------------------------------------------------------------
#$Date: 2018-07-07 04:59:37 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007224
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
'Durif, A.'
_publ_section_title
;
Copper-dilithium-(bis)guanidinium cyclohexaphosphate tetrahydrate
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 943
_journal_page_last 951
_journal_volume 30
_journal_year 1993
_chemical_formula_structural 'Cu Li2 (C (N H2)3)2 (P6 O18) (H2 O)4'
_chemical_formula_sum 'C2 H20 Cu Li2 N6 O22 P6'
_chemical_name_systematic
;
Copper dilithium bis(guanidinium) cyclo-hexaphosphate tetrahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 108.17(5)
_cell_angle_beta 109.56(5)
_cell_angle_gamma 84.72(4)
_cell_formula_units_Z 1
_cell_length_a 9.455(3)
_cell_length_b 9.211(4)
_cell_length_c 7.503(4)
_cell_volume 585.0
_refine_ls_R_factor_all 0.024
_cod_depositor_comments
;
Correcting the summary chemical formula by changing it from
'Cu H20 Li2 N6 O22 P6' to 'C2 H20 Cu Li2 N6 O22 P6'.
Antanas Vaitkus,
2018-07-07
Removing the _attached_hydrogen_atoms data item since explicit coordinates
of all hydrogen atoms are provided.
Antanas Vaitkus,
2018-07-07
;
_cod_original_formula_sum 'H20 Cu Li2 N6 O22 P6'
_cod_database_code 1007224
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_calc_flag
Cu1 Cu2+ 1 h 0.5 0.5 0.5 1 d
P1 P5+ 2 i 0.65598(4) 0.20077(5) 0.32720(6) 1 d
P2 P5+ 2 i 0.79772(4) 0.00353(5) 0.57116(6) 1 d
P3 P5+ 2 i 0.65596(4) 0.82074(5) 0.72355(6) 1 d
O1 O2- 2 i 0.2540(1) 0.8653(2) 0.8050(2) 1 d
O2 O2- 2 i 0.6416(1) 0.3704(1) 0.3855(2) 1 d
O3 O2- 2 i 0.7179(2) 0.1554(2) 0.5261(2) 1 d
O4 O2- 2 i 0.5060(1) 0.8779(2) 0.7773(2) 1 d
O5 O2- 2 i 0.7905(2) 0.8848(2) 0.3815(2) 1 d
O6 O2- 2 i 0.0591(2) 0.9497(2) 0.2720(2) 1 d
O7 O2- 2 i 0.6793(1) 0.9617(2) 0.6577(2) 1 d
O8 O2- 2 i 0.2239(1) 0.1868(2) 0.0951(2) 1 d
O9 O2- 2 i 0.3786(1) 0.3182(2) 0.4521(2) 1 d
C1 C4+ 2 i 0.0515(2) 0.5070(2) 0.7567(3) 1 d
N1 N3- 2 i 0.0383(2) 0.6569(2) 0.8135(3) 1 d
N2 N3- 2 i 0.8350(2) 0.5551(2) 0.3035(3) 1 d
N3 N3- 2 i 0.9513(2) 0.4188(2) 0.7622(3) 1 d
O10 O2- 2 i 0.5018(2) 0.7346(2) 0.1137(3) 1 d
O11 O2- 2 i 0.3572(2) 0.5157(2) 0.1789(2) 1 d
Li1 Li1+ 2 i 0.8498(3) 0.9414(4) 0.1724(5) 1 d
H1 H1+ 2 i 0.970(4) 0.692(4) 0.847(5) 1 d
H2 H1+ 2 i 0.901(4) 0.298(4) 0.195(5) 1 d
H3 H1+ 2 i 0.225(4) 0.499(4) 0.681(5) 1 d
H4 H1+ 2 i 0.160(4) 0.361(5) 0.642(5) 1 d
H5 H1+ 2 i 0.952(4) 0.345(5) 0.735(6) 1 d
H6 H1+ 2 i 0.873(4) 0.457(4) 0.791(5) 1 d
H7 H1+ 2 i 0.427(4) 0.234(5) 0.811(5) 1 d
H8 H1+ 2 i 0.442(4) 0.795(5) 0.085(5) 1 d
H9 H1+ 2 i 0.386(4) 0.581(5) 0.161(5) 1 d
H10 H1+ 2 i 0.368(4) 0.445(5) 0.118(5) 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
P5+ 5.000
O2- -2.000
C4+ 4.000
N3- -3.000
Li1+ 1.000
H1+ 1.000
|
1007225.cif | #------------------------------------------------------------------------------
#$Date: 2018-09-19 19:45:40 +0300 (Wed, 19 Sep 2018) $
#$Revision: 211063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007225
loop_
_publ_author_name
'Averbuch-Pouchot, M. T.'
'Durif, A.'
_publ_section_title
;
Structure of an adduct between diammonium dihydrogendiphoshate and telluric
acid: (NH~4~)~2~H~2~P~2~O~7~ . Te(OH)~6~
;
_journal_coden_ASTM ACSCEE
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 973
_journal_page_last 975
_journal_paper_doi 10.1107/s0108270191013604
_journal_volume 48
_journal_year 1992
_chemical_formula_structural '(N H4)2 (H2 P2 O7) (Te (O H)6).5'
_chemical_formula_sum 'H13 N2 O10 P2 Te0.5'
_chemical_name_systematic
;
Ammonium dihydrogendiphosphate - telluric acid (1/0.5)
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 113.85(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.651(2)
_cell_length_b 21.78999(1000)
_cell_length_c 6.689(2)
_cell_volume 1019.9
_refine_ls_R_factor_all 0.033
_cod_depositor_comments
;
Removing the _attached_hydrogen_atoms data item since all hydrogen atoms
are explicitly described in the ATOM_SITE loop.
Antanas Vaitkus,
2018-09-19
;
_cod_original_formula_sum 'H13 N2 O10 P2 Te.5'
_cod_database_code 1007225
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
Te1 Te6+ 2 a 0. 0. 0. 1 d
P1 P5+ 4 e 0.5303(1) 0.78307(4) 0.0156(1) 1 d
P2 P5+ 4 e 0.6269(1) 0.87860(3) 0.3455(1) 1 d
O1 O2- 4 e 0.2736(3) 0.0041(1) 0.1386(4) 1 d
O2 O2- 4 e 0.5283(3) 0.5602(1) 0.3058(4) 1 d
O3 O2- 4 e 0.0070(3) 0.9349(1) 0.1943(4) 1 d
O4 O2- 4 e 0.8934(4) 0.6882(1) 0.3071(4) 1 d
O5 O2- 4 e 0.4441(3) 0.7479(1) 0.1443(4) 1 d
O6 O2- 4 e 0.6798(4) 0.7445(1) -0.0341(4) 1 d
O7 O2- 4 e 0.7366(3) 0.4315(1) 0.1111(4) 1 d
O8 O2- 4 e 0.4202(3) 0.8946(1) 0.2678(4) 1 d
O9 O2- 4 e 0.6820(3) 0.8359(1) 0.5498(4) 1 d
O10 O2- 4 e 0.6626(3) 0.8371(1) 0.1664(3) 1 d
N1 N3- 4 e 0.5767(4) 0.6837(1) 0.5463(5) 1 d
N2 N3- 4 e 0.6392(4) 0.0666(2) 0.3292(5) 1 d
H1 H1+ 4 e 0.056(7) 0.792(3) 0.937(8) 1 d
H2 H1+ 4 e 0.835(3) 0.06(1) 0.168(9) 1 d
H3 H1+ 4 e 0.078(8) 0.792(3) 0.137(9) 1 d
H4 H1+ 4 e 0.507(9) 0.339(3) 0.43(1) 1 d
H5 H1+ 4 e 0.52(1) 0.042(3) 0.25(1) 1 d
H6 H1+ 4 e 0.89(1) 0.577(4) 0.04(1) 1 d
H7 H1+ 4 e 0.73(1) 0.050(4) 0.31(1) 1 d
H8 H1+ 4 e 0.629(9) 0.102(3) 0.25(1) 1 d
H9 H1+ 4 e 0.317(8) 0.963(3) 0.177(9) 1 d
H10 H1+ 4 e 0.062(8) 0.052(3) 0.325(9) 1 d
H11 H1+ 4 e 0.89(1) 0.938(3) 0.25(1) 1 d
H12 H1+ 4 e 0.777(8) 0.221(3) 0.456(9) 1 d
H13 H1+ 4 e 0.206(8) 0.194(3) 0.423(9) 1 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007226.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007226
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure du dichromate de cadmium-potassium dihydrate. Cd K2 (Cr2 O7)2
(H2 O)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1456
_journal_page_last 1457
_journal_paper_doi 10.1107/S0567740879006713
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Cd K2 (Cr2 O7)2 (H2 O)2'
_chemical_formula_sum 'Cd Cr4 H4 K2 O16'
_chemical_name_systematic 'Cadmium dipotassium dichromate dihydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 115.18(5)
_cell_angle_beta 80.55(5)
_cell_angle_gamma 96.11(5)
_cell_formula_units_Z 1
_cell_length_a 7.999(3)
_cell_length_b 7.956(3)
_cell_length_c 6.733(3)
_cell_volume 382.2
_exptl_crystal_density_meas 2.86
_refine_ls_R_factor_all 0.038
_cod_original_formula_sum 'H4 Cd Cr4 K2 O16'
_cod_database_code 1007226
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
Cd1 Cd2+ 1 h 0.5 0.5 0.5 1. 0 d
Cr1 Cr6+ 2 i 0.33017(7) -0.01029(7) 0.27615(9) 1. 0 d
Cr2 Cr6+ 2 i 0.14480(7) 0.70709(8) 0.45096(9) 1. 0 d
K1 K1+ 2 i 0.8186(1) 0.7740(1) 0.0606(1) 1. 0 d
O1 O2- 2 i 0.2303(3) 0.9364(4) 0.5009(4) 1. 0 d
O2 O2- 2 i 0.4059(6) 0.2001(5) 0.3743(6) 1. 0 d
O3 O2- 2 i 0.4765(4) 0.8417(4) 0.1395(5) 1. 0 d
O4 O2- 2 i 0.1904(5) 0.9598(6) 0.1164(6) 1. 0 d
O5 O2- 2 i 0.2958(3) 0.5570(4) 0.3373(5) 1. 0 d
O6 O2- 2 i 0.0082(4) 0.6524(5) 0.2815(7) 1. 0 d
O7 O2- 2 i 0.9367(5) 0.2885(5) 0.3132(6) 1. 0 d
O8 O2- 2 i 0.6787(4) 0.4605(5) 0.1843(5) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
Cr6+ 6.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1007227.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007227
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Structure cristalline d'un nouveau type de cyclohexaphosphate, Cu2 Cs2
P6 O18 .8(H2O)
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 335
_journal_page_last 340
_journal_volume 318
_journal_year 1994
_chemical_formula_structural 'Cu2 Cs2 (P6 O18) (H2 O)8'
_chemical_formula_sum 'Cs2 Cu2 H16 O26 P6'
_chemical_name_systematic
;
Dicopper dicaesium cyclo-hexaphosphate octahydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 105.99(5)
_cell_angle_beta 91.34(5)
_cell_angle_gamma 102.26(5)
_cell_formula_units_Z 1
_cell_length_a 9.832(3)
_cell_length_b 8.651(3)
_cell_length_c 7.615(3)
_cell_volume 606.1
_refine_ls_R_factor_all 0.029
_cod_original_formula_sum 'H16 Cs2 Cu2 O26 P6'
_cod_database_code 1007227
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 i 0.32348(2) 0.41590(3) 0.71686(3) 1. 0 d
Cu1 Cu2+ 1 f 0.5 0. 0.5 1. 0 d
Cu2 Cu2+ 1 c 0. 0.5 0. 1. 0 d
P1 P5+ 2 i 0.24040(7) 0.34842(8) 0.19282(9) 1. 0 d
P2 P5+ 2 i 0.78227(7) 0.99901(9) -0.0060(1) 1. 0 d
P3 P5+ 2 i 0.94706(7) 0.27177(8) 0.27614(9) 1. 0 d
O1 O2- 2 i 0.2239(2) 0.4868(3) 0.1203(3) 1. 0 d
O2 O2- 2 i 0.3700(2) 0.3621(3) 0.3059(3) 1. 0 d
O3 O2- 2 i 0.2145(2) 0.1882(3) 0.0174(3) 1. 0 d
O4 O2- 2 i 0.1131(2) 0.3052(3) 0.3143(3) 1. 0 d
O5 O2- 2 i 0.1802(3) -0.0308(3) 0.1829(3) 1. 0 d
O6 O2- 2 i 0.3481(2) -0.0395(4) -0.0661(4) 1. 0 d
O7 O2- 2 i 0.0882(2) -0.0857(3) 0.8528(3) 1. 0 d
O8 O2- 2 i 0.1156(2) 0.7219(3) 0.5479(3) 1. 0 d
O9 O2- 2 i 0.9090(2) 0.3786(3) 0.1667(3) 1. 0 d
O10 O2- 2 i 0.4685(2) 0.8384(3) 0.6408(3) 1. 2 d
O11 O2- 2 i 0.7000(2) -0.0031(3) 0.4932(3) 1. 2 d
O12 O2- 2 i 0.9949(2) 0.3008(3) 0.7948(3) 1. 2 d
O13 O2- 2 i 0.5514(3) 0.2249(4) 0.8036(5) 1. 2 d
H1 H1+ 2 i 0.496(7) 0.232(8) 0.362(9) 1. 0 d
H2 H1+ 2 i 0.570(7) 0.133(8) 0.26(1) 1. 0 d
H3 H1+ 2 i 0.742(7) -0.005(8) 0.58(1) 1. 0 d
H4 H1+ 2 i 0.746(8) 0.095(9) 0.49(1) 1. 0 d
H5 H1+ 2 i 0.964(7) 0.296(6) 0.69(1) 1. 0 d
H6 H1+ 2 i 0.949(8) 0.206(9) 0.79(1) 1. 0 d
H7 H1+ 2 i 0.370(8) 0.705(9) 0.19(1) 1. 0 d
H8 H1+ 2 i 0.549(8) 0.197(9) 0.90(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Cu2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007228.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007228
loop_
_publ_author_name
'Prisset, J - L'
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
The Pb (P O3)2-Rb (P O3) phase-equilibrium crystal structure of Pb Rb
(P O3)3
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 37
_journal_page_last 46
_journal_volume 31
_journal_year 1994
_chemical_formula_structural 'Pb Rb (P O3)3'
_chemical_formula_sum 'O9 P3 Pb Rb'
_chemical_name_systematic 'Lead rubidium catena-tris(phosphate(V))'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 103.85(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.05(3)
_cell_length_b 17.09(4)
_cell_length_c 7.228(3)
_cell_volume 1685.1
_refine_ls_R_factor_all 0.043
_cod_database_code 1007228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pb1 0.0185(3) -0.0009(4) 0.0044(3) 0.0134(3) -0.0026(4) 0.0144(3)
Pb2 0.0166(3) 0.0011(4) 0.0049(3) 0.0116(3) 0.0006(4) 0.0189(3)
Rb1 0.026(1) -0.0057(9) 0.0031(8) 0.022(1) 0.0010(9) 0.022(1)
Rb2 0.032(1) -0.0016(9) 0.0038(9) 0.0204(9) -0.0007(9) 0.020(1)
P1 0.015(2) 0.004(2) 0.005(2) 0.011(2) -0.001(2) 0.017(3)
P2 0.014(2) -0.001(2) 0.008(2) 0.017(2) -0.002(2) 0.017(3)
P3 0.029(3) 0.002(2) 0.006(2) 0.009(2) -0.004(2) 0.022(3)
P4 0.014(2) -0.002(2) 0.002(2) 0.014(2) 0.001(2) 0.018(3)
P5 0.021(2) 0.003(2) 0.005(2) 0.010(2) .000(2) 0.014(2)
P6 0.016(2) -0.005(2) 0.004(2) 0.009(2) -0.001(2) 0.011(2)
O1 0.031(8) 0.007(6) 0.009(6) 0.008(6) -0.001(6) 0.016(7)
O2 0.014(6) -0.007(5) 0.006(5) 0.016(7) -0.008(5) 0.006(6)
O3 0.013(6) 0.008(6) 0.003(6) 0.021(7) -0.008(6) 0.017(7)
O4 0.005(6) 0.001(5) -0.002(7) 0.005(6) 0.002(7) 0.05(1)
O5 0.036(8) -0.009(7) 0.022(6) 0.020(8) .000(7) 0.023(7)
O6 0.029(8) -0.019(7) 0.002(7) 0.022(7) -0.002(6) 0.018(8)
O7 0.032(8) 0.007(6) 0.012(6) 0.018(7) 0.003(6) 0.015(7)
O8 0.033(8) 0.011(7) 0.009(6) 0.025(8) -0.001(7) 0.015(7)
O9 0.032(8) -0.004(7) 0.008(7) 0.016(7) 0.016(7) 0.034(9)
O10 0.022(7) 0.002(6) -0.004(7) 0.004(6) 0.005(7) 0.033(9)
O11 0.020(7) 0.003(7) 0.001(6) 0.015(6) -0.011(8) 0.031(8)
O12 0.005(6) -0.005(7) -0.007(6) 0.033(9) .000(8) 0.032(9)
O13 0.06(1) -0.005(7) 0.024(7) 0.005(6) -0.008(6) 0.028(8)
O14 0.015(6) 0.006(6) 0.005(6) 0.020(8) -0.004(7) 0.028(8)
O15 0.038(9) 0.002(7) 0.003(7) 0.008(7) -0.002(7) 0.023(8)
O16 0.018(7) 0.005(6) 0.010(7) 0.010(7) 0.001(7) 0.05(1)
O17 0.033(9) .000(7) 0.001(7) 0.026(8) 0.001(7) 0.013(8)
O18 0.034(8) .000(7) 0.004(7) 0.010(7) 0.003(7) 0.023(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
Pb1 Pb2+ 4 e 0.38053(6) 0.07070(5) 0.0862(1) 1. 0 d
Pb2 Pb2+ 4 e 0.86990(6) 0.07549(5) 0.0391(1) 1. 0 d
Rb1 Rb1+ 4 e -0.0010(2) 0.1732(1) 0.6520(3) 1. 0 d
Rb2 Rb1+ 4 e 0.4496(2) 0.8389(1) 0.3299(3) 1. 0 d
P1 P5+ 4 e 0.8598(4) 0.6355(3) 0.3397(8) 1. 0 d
P2 P5+ 4 e 0.1368(4) 0.4914(3) 0.9137(8) 1. 0 d
P3 P5+ 4 e 0.6477(4) 0.4891(3) -0.0125(9) 1. 0 d
P4 P5+ 4 e 0.3597(4) 0.6250(3) 0.3149(8) 1. 0 d
P5 P5+ 4 e 0.8107(4) 0.2771(3) 0.8724(8) 1. 0 d
P6 P5+ 4 e 0.1972(4) 0.7523(3) 0.7325(8) 1. 0 d
O1 O2- 4 e 0.154(1) 0.4005(9) 0.867(2) 1. 0 d
O2 O2- 4 e 0.305(1) 0.9128(8) 0.952(2) 1. 0 d
O3 O2- 4 e 0.538(1) 0.1518(9) 0.074(2) 1. 0 d
O4 O2- 4 e 0.239(1) 0.5309(8) 0.914(3) 1. 0 d
O5 O2- 4 e 0.063(1) 0.525(1) 0.744(2) 1. 0 d
O6 O2- 4 e 0.882(1) 0.508(1) 0.893(2) 1. 0 d
O7 O2- 4 e 0.882(1) 0.9041(9) 0.618(2) 1. 0 d
O8 O2- 4 e 0.903(1) -0.010(1) 0.355(2) 1. 0 d
O9 O2- 4 e 0.365(1) 0.4471(9) 0.154(2) 1. 0 d
O10 O2- 4 e 0.798(1) 0.7979(8) 0.738(2) 1. 0 d
O11 O2- 4 e 0.203(1) 0.070(1) 0.110(2) 1. 0 d
O12 O2- 4 e 0.045(1) 0.153(1) 0.066(3) 1. 0 d
O13 O2- 4 e 0.692(1) 0.8000(9) 0.413(2) 1. 0 d
O14 O2- 4 e 0.616(1) 0.832(1) 0.671(2) 1. 0 d
O15 O2- 4 e 0.821(1) 0.1915(9) 0.854(2) 1. 0 d
O16 O2- 4 e 0.810(1) 0.7201(9) 0.290(3) 1. 0 d
O17 O2- 4 e 0.687(1) 0.802(1) 0.072(2) 1. 0 d
O18 O2- 4 e 0.132(1) 0.8213(9) 0.720(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
|
1007229.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007229
loop_
_publ_author_name
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
Preparation chimique et structure cristalline d'un polyvanadate
d'argent hydrate: Ag V O3 . H2 O
;
_journal_coden_ASTM CMCAEK
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_page_first 1319
_journal_page_last 1324
_journal_volume 319
_journal_year 1994
_chemical_formula_structural 'Ag (V O3) (H2 O)'
_chemical_formula_sum 'Ag H2 O4 V'
_chemical_name_systematic 'Silver catena-vanadate(V) hydrate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.147(2)
_cell_length_b 3.655(1)
_cell_length_c 15.763(8)
_cell_volume 411.8
_refine_ls_R_factor_all 0.037
_cod_original_formula_sum 'H2 Ag O4 V'
_cod_database_code 1007229
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
Ag1 0.0368(4) 0. 0.0133(4) 0.0745(8) 0. 0.0418(4)
V1 0.0137(4) 0. 0.0032(5) 0.0074(3) 0. 0.0144(4)
O1 0.013(2) 0. -0.005(3) 0.020(2) 0. 0.038(3)
O2 0.025(3) 0. 0.012(2) 0.006(2) 0. 0.031(3)
O3 0.030(3) 0. 0.005(2) 0.034(4) 0. 0.016(2)
O4 0.062(5) 0. -0.001(4) 0.045(5) 0. 0.045(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
Ag1 Ag1+ 4 c 0.4433(1) 0.25 0.59595(6) 1. 0 d
V1 V5+ 4 c 0.8792(2) 0.75 0.55793(9) 1. 0 d
O1 O2- 4 c 0.8580(8) 0.25 0.0511(4) 1. 0 d
O2 O2- 4 c 0.0839(8) 0.75 0.4720(4) 1. 0 d
O3 O2- 4 c 0.439(1) 0.75 0.8418(4) 1. 0 d
O4 O2- 4 c 0.768(1) 0.25 0.7940(5) 1. 2 d
H1 H1+ 8 d 0.78(1) 0.06(3) 0.762(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ag1+ 1.000
V5+ 5.000
O2- -2.000
H1+ 1.000
|
1007230.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007230.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007230
loop_
_publ_author_name
'Tranqui, D'
'Bagieu-Beucher, M'
'Durif, A'
_publ_section_title
;
Structure cristalline de l'ultraphosphate d'holmium Ho P5 O14
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 437
_journal_page_last 440
_journal_volume 95
_journal_year 1972
_chemical_formula_structural 'Ho (P5 O14)'
_chemical_formula_sum 'Ho O14 P5'
_chemical_name_systematic 'Holmium pentaphosphate *'
_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 8.726(4)
_cell_length_b 12.710(6)
_cell_length_c 8.926(4)
_cell_volume 990.0
_exptl_crystal_density_meas 3.4
_refine_ls_R_factor_all 0.09
_cod_database_code 1007230
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
Ho1 Ho3+ 4 c 0.01855(11) 0.25 0.0566(13) 1. 0 d
P1 P5+ 4 c 0.4295(25) 0.25 0.0086(28) 1. 0 d
P2 P5+ 8 d 0.4930(22) 0.0815(15) -0.2021(29) 1. 0 d
P3 P5+ 8 d 0.2508(28) -0.0689(14) -0.2228(27) 1. 0 d
O1 O2- 4 c 0.4814(31) 0.25 0.1821(39) 1. 0 d
O2 O2- 4 c 0.2665(34) 0.25 -0.0404(46) 1. 0 d
O3 O2- 8 d 0.5228(33) 0.1519(19) -0.0670(44) 1. 0 d
O4 O2- 8 d 0.5006(40) 0.1355(18) -0.3419(42) 1. 0 d
O5 O2- 8 d 0.3346(51) 0.0322(21) -0.1510(48) 1. 0 d
O6 O2- 8 d 0.1259(49) -0.0048(30) -0.322(52) 1. 0 d
O7 O2- 8 d 0.3486(37) -0.1174(29) -0.343(36) 1. 0 d
O8 O2- 8 d 0.1682(34) -0.1240(28) -0.0882(36) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
P5+ 5.000
O2- -2.000
|
1007231.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007231
loop_
_publ_author_name
'El Mokhtar, O S M'
'Rzaigui, M'
'Said, H'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Synthesis and crystal structure of cesium-lithium cyclohexaphosphate
dihydrate
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 1049
_journal_page_last 1054
_journal_paper_doi 10.1016/0025-5408(95)00072-0
_journal_volume 30
_journal_year 1995
_chemical_formula_structural 'Cs3.064 Li3 (P6 O18) (H2 O)1.98'
_chemical_formula_sum 'Cs3.064 H3.96 Li3 O19.98 P6'
_chemical_name_systematic
;
Caesium lithium cyclo-hexaphosphate hydrate (3.1/3/1/1.98)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 113.39(4)
_cell_angle_beta 93.83(4)
_cell_angle_gamma 83.00(4)
_cell_formula_units_Z 1
_cell_length_a 7.938(2)
_cell_length_b 7.674(2)
_cell_length_c 9.556(2)
_cell_volume 530.2
_refine_ls_R_factor_all 0.022
_cod_original_formula_sum 'H3.96 Cs3.064 Li3 O19.98 P6'
_cod_database_code 1007231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 2 i 0.30090(2) 0.74807(2) 0.46418(2) 0.775 0 d
Cs2 Cs1+ 2 i 0.6954(1) 0.25879(9) 0.5443(1) 0.239 0 d
Cs3 Cs1+ 2 i 0.48689(7) 0.12796(8) 0.96861(6) 0.275 0 d
Cs4 Cs1+ 2 i 0.5188(2) 0.9381(2) 0.0067(2) 0.203 0 d
Cs5 Cs1+ 2 i 0.4548(8) 0.799(1) 0.0777(8) 0.04 0 d
P1 P5+ 2 i 0.79226(6) 0.69214(5) 0.31825(5) 1. 0 d
P2 P5+ 2 i 0.20694(6) 0.21075(6) 0.35258(5) 1. 0 d
P3 P5+ 2 i 0.90375(5) 0.28965(5) 0.19014(4) 1. 0 d
O1 O2- 2 i 0.681(1) 0.567(1) 0.886(1) 0.194 2 d
O2 O2- 2 i 0.2963(6) 0.4891(7) 0.0961(6) 0.386 2 d
O3 O2- 2 i 0.3998(9) 0.585(1) 0.0732(8) 0.41 2 d
O4 O2- 2 i 0.0724(2) 0.2957(2) 0.7768(2) 1. 0 d
O5 O2- 2 i 0.8713(2) 0.7590(2) 0.4870(2) 1. 0 d
O6 O2- 2 i 0.6226(2) 0.7935(2) 0.3202(2) 1. 0 d
O7 O2- 2 i 0.7719(2) 0.4710(2) 0.2759(1) 1. 0 d
O8 O2- 2 i 0.6337(2) 0.7022(2) 0.6269(2) 1. 0 d
O9 O2- 2 i 0.1971(2) 0.0077(2) 0.2507(2) 1. 0 d
O10 O2- 2 i 0.9360(2) 0.6569(2) 0.6972(2) 1. 0 d
O11 O2- 2 i 0.9458(2) 0.2908(2) 0.0422(1) 1. 0 d
O12 O2- 2 i 0.8358(2) 0.1190(2) 0.1918(2) 1. 0 d
Li1 Li1+ 2 i -0.0063(5) 0.8898(4) 0.1583(3) 1. 0 d
Li2 Li1+ 2 i 0.064(1) 0.496(1) 0.0256(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
H1+ 1.000
|
1007232.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007232
loop_
_publ_author_name
'Thabet, H'
'Bdiri, M'
'Jouini, A'
'Durif, A'
_publ_section_title
;
Structure du tetrahydrazinium cyclotetraphosphate: (N H2 - N H3)4 P4 O12
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 211
_journal_page_last 220
_journal_paper_doi 10.1016/0022-4596(92)90177-W
_journal_volume 101
_journal_year 1992
_chemical_formula_structural '(N H2 N H3)4 (P4 O12)'
_chemical_formula_sum 'H20 N8 O12 P4'
_chemical_name_systematic 'Tetrahydrazinium cyclotetraphosphate'
_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 114.27(1)
_cell_angle_beta 111.71(1)
_cell_angle_gamma 83.83(1)
_cell_formula_units_Z 1
_cell_length_a 7.661(1)
_cell_length_b 7.341(1)
_cell_length_c 8.518(1)
_cell_volume 405.2
_exptl_crystal_density_meas 1.8
_refine_ls_R_factor_all 0.025
_cod_database_code 1007232
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
P1 1.139(5) -0.103(4) 0.363(4) 1.068(5) 0.335(4) 1.167(5)
P2 1.292(5) 0.349(5) 0.500(4) 1.286(5) 0.566(4) 1.357(5)
O1 1.80(2) -0.26(1) 0.80(1) 1.75(2) 0.75(1) 1.84(2)
O2 1.83(2) -0.44(2) 0.18(2) 1.53(2) 0.23(1) 1.59(2)
O3 1.69(2) 0.05(1) 1.08(1) 1.28(2) 0.37(1) 2.22(2)
O4 1.38(2) -0.07(1) 0.26(1) 1.75(2) 1.13(1) 2.16(2)
O5 1.58(2) 0.58(2) 0.93(1) 1.55(2) 0.74(2) 1.88(2)
O6 3.04(3) 0.71(2) 0.84(2) 1.82(2) 1.06(1) 1.79(2)
N1 1.62(12) 0.04(2) 0.60(2) 1.68(2) 0.75(1) 1.86(2)
N2 2.43(3) -0.04(2) 0.87(2) 2.04(2) 0.86(2) 1.96(2)
N3 1.86(2) -0.03(2) 0.59(2) 1.88(2) 0.91(2) 2.09(2)
N4 1.86(2) -0.04(2) 0.49(2) 2.23(3) 0.74(2) 2.26(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
P1 P5+ 2 i 0.37840(3) 0.33493(3) 0.73991(3) 1. 0 d
P2 P5+ 2 i 0.72407(3) 0.28527(3) 0.01840(3) 1. 0 d
O1 O2- 2 i 0.49320(9) 0.4551(1) 0.70693(8) 1. 0 d
O2 O2- 2 i 0.7559(1) 0.8264(1) 0.41451(9) 1. 0 d
O3 O2- 2 i 0.73661(9) 0.5213(1) 0.13563(9) 1. 0 d
O4 O2- 2 i 0.48986(9) 0.76137(9) 0.12044(9) 1. 0 d
O5 O2- 2 i 0.85267(9) 0.2502(1) 0.91638(9) 1. 0 d
O6 O2- 2 i 0.2525(1) 0.8269(1) 0.86585(9) 1. 0 d
N1 N3- 2 i 0.2349(1) 0.2333(1) 0.0909(1) 1. 0 d
N2 N1- 2 i 0.2671(1) 0.2110(1) 0.2602(1) 1. 0 d
N3 N3- 2 i 0.6952(1) 0.2230(1) 0.4548(1) 1. 0 d
N4 N1- 2 i 0.1428(1) 0.6580(1) 0.3981(1) 1. 0 d
H1 H1+ 2 i 0.121(2) 0.257(2) 0.037(2) 1. 0 d
H2 H1+ 2 i 0.258(2) 0.123(2) 0.012(2) 1. 0 d
H3 H1+ 2 i 0.693(2) 0.669(2) 0.876(2) 1. 0 d
H4 H1+ 2 i 0.228(2) 0.313(3) 0.326(2) 1. 0 d
H5 H1+ 2 i 0.798(2) 0.892(2) 0.766(2) 1. 0 d
H6 H1+ 2 i 0.703(2) 0.098(2) 0.446(2) 1. 0 d
H7 H1+ 2 i 0.694(3) 0.222(3) 0.346(2) 1. 0 d
H8 H1+ 2 i 0.598(2) 0.272(3) 0.475(2) 1. 0 d
H9 H1+ 2 i 0.129(2) 0.670(3) 0.295(2) 1. 0 d
H10 H1+ 2 i 0.047(2) 0.708(3) 0.424(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
O2- -2.000
N3- -3.000
N1- -1.000
H1+ 1.000
|
1007233.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007233
loop_
_publ_author_name
'Averbuch-Pouchot, M-T'
'Durif, A'
'Schuelke, U'
_publ_section_title
;
The calcium-potassium cyclodecaphosphate hexadecahydrate: Ca4 K2 P10
O30 . 16(H2 O)
;
_journal_coden_ASTM EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first 1091
_journal_page_last 1100
_journal_volume 33
_journal_year 1996
_chemical_formula_structural 'Ca4 K2 (P10 O30) (H2 O)16'
_chemical_formula_sum 'Ca4 H32 K2 O46 P10'
_chemical_name_systematic
;
Tetracalcium dipotassium cyclo-decaphosphate 16-hydrate
;
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.773(2)
_cell_length_b 15.758(3)
_cell_length_c 19.91409(20)
_cell_volume 4635.9
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'H32 Ca4 K2 O46 P10'
_cod_database_code 1007233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_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 0.0189(4) -0.0040(4) -0.005(1) 0.0178(4) -0.003(2) 0.0116(3)
Ca2 0.0258(5) -0.0001(4) .000(3) 0.0180(4) -0.001(2) 0.0172(4)
Ca3 0.0172(5) 0.0050(5) 0.0011(5) 0.0149(4) 0.0029(5) 0.0169(5)
Ca4 0.0145(5) 0.0029(5) 0.0010(5) 0.0172(5) -0.0013(5) 0.0191(5)
K1 0.057(1) 0.021(1) 0.014(3) 0.081(1) 0.006(4) 0.049(1)
K2 0.105(2) 0.037(1) -0.003(2) 0.059(1) 0.007(1) 0.046(1)
P1 0.0140(6) 0.0010(6) 0.0028(6) 0.0156(6) -0.0021(6) 0.0153(6)
P2 0.0161(6) -0.0010(6) -0.0002(6) 0.0120(5) 0.0033(6) 0.0119(5)
P3 0.0198(7) -0.0047(6) 0.0042(7) 0.0141(6) -0.0039(6) 0.0179(7)
P4 0.0266(9) -0.0046(8) 0.0014(9) 0.0244(8) 0.0034(9) 0.036(1)
P5 0.0182(7) -0.0055(7) 0.0029(7) 0.0292(9) -0.0078(7) 0.0182(7)
P6 0.0157(6) -0.0016(6) -0.0006(6) 0.0160(6) 0.0003(6) 0.0154(6)
P7 0.0179(7) -0.0003(6) 0.0012(6) 0.0171(6) 0.0001(6) 0.0125(6)
P8 0.0221(8) -0.0048(7) 0.0048(7) 0.0199(7) 0.0003(7) 0.0174(7)
P9 0.0133(6) -0.0065(6) 0.0025(6) 0.0145(6) 0.0027(6) 0.0164(6)
P10 0.0152(7) -0.0094(9) -0.0003(6) 0.0263(8) -0.0082(7) 0.0188(7)
O1 0.024(2) 0.007(2) 0.006(2) 0.012(2) 0.006(2) 0.022(2)
O2 0.012(2) -0.003(2) 0.003(2) 0.028(2) -0.008(2) 0.019(2)
O3 0.026(2) -0.005(2) -0.006(2) 0.021(2) 0.006(2) 0.022(2)
O4 0.035(3) 0.001(2) -0.005(2) 0.013(2) .000(2) 0.015(2)
O5 0.026(2) 0.001(2) -0.006(2) 0.015(2) -0.003(2) 0.016(2)
O6 0.031(3) 0.014(2) 0.004(2) 0.032(3) -0.012(2) 0.027(2)
O7 0.020(2) 0.008(2) 0.004(2) 0.034(3) -0.001(2) 0.016(2)
O8 0.025(3) -0.002(3) 0.001(2) 0.050(3) -0.016(2) 0.024(2)
O9 0.044(3) .000(3) -0.001(3) 0.027(3) .000(3) 0.033(3)
O10 0.022(2) 0.006(2) 0.012(2) 0.027(3) -0.011(3) 0.051(3)
O11 0.027(3) 0.003(3) 0.011(3) 0.036(3) 0.004(3) 0.050(4)
O12 0.049(3) 0.021(2) 0.003(2) 0.026(2) -0.003(2) 0.019(2)
O13 0.029(3) 0.004(2) 0.001(3) 0.026(3) -0.004(3) 0.037(3)
O14 0.017(2) -0.004(2) 0.004(2) 0.053(3) 0.027(2) 0.020(2)
O15 0.029(2) 0.024(2) -0.002(2) 0.036(2) -0.007(2) 0.018(2)
O16 0.013(2) 0.004(2) 0.003(2) 0.032(3) 0.009(2) 0.027(2)
O17 0.023(2) 0.003(2) 0.010(2) 0.027(3) -0.005(2) 0.034(3)
O18 0.018(2) -0.002(2) 0.006(2) 0.030(2) -0.002(2) 0.012(2)
O19 0.040(3) -0.002(2) -0.003(2) 0.020(2) 0.003(2) 0.014(2)
O20 0.027(2) -0.006(2) 0.002(2) 0.023(2) .000(2) 0.008(2)
O21 0.020(2) 0.008(2) 0.003(2) 0.033(3) -0.001(2) 0.021(2)
O22 0.026(2) 0.010(2) -0.002(2) 0.034(3) -0.014(2) 0.018(2)
O23 0.023(2) 0.010(3) -0.005(2) 0.048(3) -0.020(2) 0.026(2)
O24 0.038(3) -0.001(2) 0.013(3) 0.012(2) 0.005(2) 0.037(3)
O25 0.026(3) 0.004(2) 0.008(2) 0.029(3) -0.017(2) 0.041(3)
O26 0.039(3) 0.007(2) 0.002(2) 0.015(2) 0.001(2) 0.026(2)
O27 0.024(3) -0.002(2) 0.001(3) 0.029(3) 0.015(3) 0.048(3)
O28 0.023(2) -0.003(2) 0.001(2) 0.022(2) -0.009(2) 0.021(2)
O29 0.025(3) -0.006(3) -0.008(3) 0.045(3) 0.018(3) 0.043(3)
O30 0.031(3) 0.017(2) 0.006(2) 0.040(3) 0.010(2) 0.024(2)
O31 0.040(3) 0.010(2) -0.032(5) 0.044(3) -0.015(8) 0.084(4)
O32 0.136(5) 0.021(3) 0.126(5) 0.033(3) -0.003(6) 0.181(7)
O33 0.139(6) 0.045(4) 0.067(3) 0.038(3) 0.017(3) 0.057(4)
O34 0.030(3) -0.003(3) .000(4) 0.041(4) 0.012(4) 0.092(6)
O35 0.085(6) 0.059(5) 0.05(2) 0.116(7) 0.10(2) 0.36(2)
O36 0.098(5) 0.023(5) -0.031(9) 0.085(5) .00(1) 0.072(5)
O37 0.022(3) -0.024(3) 0.045(4) 0.082(4) -0.101(4) 0.214(8)
O38 0.09(1) -0.019(9) -0.04(3) 0.081(9) -0.06(3) 1.3(1)
O39 0.41(1) -0.048(6) -0.241(4) 0.030(4) 0.030(4) 0.163(5)
O40 0.074(9) 0.03(1) -0.059(9) 0.59(3) -0.30(1) 0.28(1)
O41 0.45(3) -0.04(2) 0.09(1) 0.13(1) -0.004(8) 0.066(7)
O42 0.019(3) -0.008(3) -0.011(3) 0.047(4) -0.001(4) 0.080(5)
O43 0.30(1) 0.137(7) -0.219(9) 0.113(7) -0.123(8) 0.29(1)
O44 0.073(7) 0.036(8) -0.071(9) 0.20(1) -0.187(9) 0.32(1)
O45 0.33(3) -0.13(3) 0.05(2) 0.50(4) -0.17(2) 0.17(2)
O46 0.31(3) 0.06(2) .00(3) 0.21(2) 0.01(2) 0.24(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
Ca1 Ca2+ 4 a 0.38673(7) 0.91663(6) 0.25 1. 0 d
Ca2 Ca2+ 4 a 0.50686(8) 0.13818(7) 0.2500(3) 1. 0 d
Ca3 Ca2+ 4 a 0.68910(9) 0.86782(9) 0.02917(7) 1. 0 d
Ca4 Ca2+ 4 a 0.31095(9) 0.13229(9) 0.97174(7) 1. 0 d
K1 K1+ 4 a 0.6375(2) 0.7735(2) 0.2501(4) 1. 0 d
K2 K1+ 4 a 0.1733(2) 0.0082(2) 0.1323(2) 1. 0 d
P1 P5+ 4 a 0.4763(1) 0.8439(1) 0.10250(9) 1. 0 d
P2 P5+ 4 a 0.4369(1) 0.0284(1) 0.10336(9) 1. 0 d
P3 P5+ 4 a 0.6263(1) 0.0693(1) 0.1063(1) 1. 0 d
P4 P5+ 4 a 0.7670(2) 0.1578(1) 0.0275(1) 1. 0 d
P5 P5+ 4 a 0.7127(1) 0.1958(1) 0.8899(1) 1. 0 d
P6 P5+ 4 a 0.5238(1) 0.1562(1) 0.89861(9) 1. 0 d
P7 P5+ 4 a 0.5632(1) -0.0283(1) 0.89756(9) 1. 0 d
P8 P5+ 4 a 0.3737(1) -0.0693(1) 0.8952(1) 1. 0 d
P9 P5+ 4 a 0.2328(1) 0.8420(1) 0.97348(9) 1. 0 d
P10 P5+ 4 a 0.2873(1) 0.8036(1) 0.1115(1) 1. 0 d
O1 O2- 4 a 0.8888(4) 0.7125(3) 0.0853(3) 1. 0 d
O2 O2- 4 a 0.5484(3) 0.8114(3) 0.0576(3) 1. 0 d
O3 O2- 4 a 0.0096(4) 0.3469(3) 0.6759(3) 1. 0 d
O4 O2- 4 a 0.9444(4) 0.5653(3) 0.0755(3) 1. 0 d
O5 O2- 4 a 0.5602(4) -0.0281(3) 0.6783(2) 1. 0 d
O6 O2- 4 a 0.6408(4) -0.0683(4) 0.5699(3) 1. 0 d
O7 O2- 4 a 0.0249(4) 0.4276(4) 0.0758(3) 1. 0 d
O8 O2- 4 a 0.8737(4) 0.6043(4) 0.6742(3) 1. 0 d
O9 O2- 4 a 0.1646(5) 0.5163(4) 0.0972(3) 1. 0 d
O10 O2- 4 a 0.1695(4) 0.3646(4) 0.0555(3) 1. 0 d
O11 O2- 4 a 0.6637(4) 0.5974(4) 0.5524(4) 1. 0 d
O12 O2- 4 a 0.2795(4) 0.2490(4) 0.0384(3) 1. 0 d
O13 O2- 4 a 0.7549(4) 0.1394(4) -0.0516(3) 1. 0 d
O14 O2- 4 a 0.2877(4) 0.8597(4) 0.3295(3) 1. 0 d
O15 O2- 4 a 0.7418(4) 0.7802(4) 0.3868(3) 1. 0 d
O16 O2- 4 a 0.1115(3) 0.2880(4) -0.0843(3) 1. 0 d
O17 O2- 4 a 0.4518(4) 0.1888(4) -0.0574(3) 1. 0 d
O18 O2- 4 a -0.0092(3) 0.6529(4) 0.3248(2) 1. 0 d
O19 O2- 4 a 0.0550(4) 0.4344(3) -0.0742(3) 1. 0 d
O20 O2- 4 a 0.4397(4) 0.0276(3) 0.3226(2) 1. 0 d
O21 O2- 4 a 0.3592(4) 0.0683(4) 0.4314(3) 1. 0 d
O22 O2- 4 a -0.0265(4) 0.5727(4) -0.0748(3) 1. 0 d
O23 O2- 4 a 0.1253(4) 0.3940(4) 0.3261(3) 1. 0 d
O24 O2- 4 a 0.8351(4) 0.4839(3) -0.0953(3) 1. 0 d
O25 O2- 4 a 0.8307(4) 0.6349(4) -0.0546(3) 1. 0 d
O26 O2- 4 a 0.7198(4) 0.7499(4) -0.0376(3) 1. 0 d
O27 O2- 4 a 0.3369(4) 0.4020(4) 0.4486(4) 1. 0 d
O28 O2- 4 a 0.2447(4) 0.8608(3) 0.0519(3) 1. 0 d
O29 O2- 4 a 0.7119(4) 0.1418(5) 0.6717(4) 1. 0 d
O30 O2- 4 a 0.2574(4) 0.2206(4) 0.6148(3) 1. 0 d
O31 O2- 4 a 0.2582(4) 0.0201(4) 0.2514(9) 1. 2 d
O32 O2- 4 a 0.0774(6) 0.2244(4) 0.2497(8) 1. 2 d
O33 O2- 4 a 0.4304(7) 0.2233(5) 0.3345(4) 1. 2 d
O34 O2- 4 a 0.1642(5) 0.0727(5) 0.5121(5) 1. 2 d
O35 O2- 4 a 0.2934(7) 0.3372(7) 0.256(2) 1. 2 d
O36 O2- 4 a 0.7043(6) 0.9382(5) 0.2464(9) 1. 2 d
O37 O2- 4 a 0.5063(5) 0.3422(6) 0.0092(6) 1. 2 d
O38 O2- 4 a 0.052(1) 0.871(1) 0.328(2) 1. 2 d
O39 O2- 4 a 0.673(1) 0.3212(6) 0.3599(5) 1. 2 d
O40 O2- 4 a 0.876(1) 0.909(2) 0.186(1) 1. 2 d
O41 O2- 4 a 0.942(2) 0.085(1) 0.3272(7) 1. 2 d
O42 O2- 4 a 0.8350(4) -0.0717(5) 0.4891(5) 1. 2 d
O43 O2- 4 a 0.383(1) 0.1975(8) 0.1895(9) 1. 2 d
O44 O2- 4 a 0.0085(9) 0.168(1) 0.4765(9) 1. 2 d
O45 O2- 4 a 0.048(2) 0.876(2) 0.148(1) 1. 2 d
O46 O2- 4 a 0.161(2) 0.012(2) 0.368(1) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007234.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007234
loop_
_publ_author_name
'Masse, R'
'Grenier, J C'
'Durif, A'
_publ_section_title 'Structure cristalline de la fresnoite'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 20
_journal_page_last 23
_journal_volume 90
_journal_year 1967
_chemical_compound_source 'synthetic at 1350 C'
_chemical_formula_structural 'Ba2 Ti Si2 O8'
_chemical_formula_sum 'Ba2 O8 Si2 Ti'
_chemical_name_mineral Fresnoite
_chemical_name_systematic 'Barium titanium silicate'
_space_group_IT_number 100
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 100
_symmetry_space_group_name_Hall 'P 4 -2ab'
_symmetry_space_group_name_H-M 'P 4 b m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 5.21
_cell_volume 378.2
_refine_ls_R_factor_all 0.12
_cod_database_code 1007234
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
-y,x,z
y,-x,z
1/2+y,1/2+x,z
1/2-y,1/2-x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.173 0.673 0. 1. 0 d
Ti1 Ti4+ 2 a 0. 0. 0.54 1. 0 d
Si1 Si4+ 4 c 0.63 0.13 0.52 1. 0 d
O1 O2- 8 d 0.09 0.206 0.655 1. 0 d
O2 O2- 4 c 0.618 0.118 0.21 1. 0 d
O3 O2- 2 b 0.5 0. 0.62 1. 0 d
O4 O2- 2 a 0. 0. 0.16 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ti4+ 4.000
Si4+ 4.000
O2- -2.000
|
1007235.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007235
loop_
_publ_author_name
'Cohen-Addad, C'
'Ducros, P'
'Durif, A'
'Bertaut, E F'
'Delapalme, A'
_publ_section_title
;
Determination de la position des atomes d'hydrogene dans l'hydrogrinat
Al2 O3, (Ca O)3 (H2 O)6 par resonance magnetique nucleaire et
diffraction neutronique
;
_journal_coden_ASTM JOPQAG
_journal_name_full 'Journal de Physique (Paris)'
_journal_page_first 478
_journal_page_last 483
_journal_paper_doi 10.1051/jphys:01964002505047800
_journal_volume 25
_journal_year 1964
_chemical_compound_source synthetic
_chemical_formula_structural 'Al2 O3 (Ca O)3 (H2 O)6'
_chemical_formula_sum 'Al2 Ca3 H12 O12'
_chemical_name_mineral Hydrogarnet
_chemical_name_systematic 'Dialuminium tricalcium oxide hexahydrate'
_space_group_IT_number 230
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 230
_symmetry_space_group_name_Hall '-I 4bd 2c 3'
_symmetry_space_group_name_H-M 'I a -3 d'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.57
_cell_length_b 12.57
_cell_length_c 12.57
_cell_volume 1986.1
_refine_ls_R_factor_all 0.13
_cod_original_formula_sum 'H12 Al2 Ca3 O12'
_cod_database_code 1007235
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
1/4+x,1/4+z,1/4+y
3/4+x,1/4-z,3/4-y
1/4-x,3/4-z,3/4+y
3/4-x,3/4+z,1/4-y
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4-x,3/4+z
1/4+z,1/4+y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4-x,1/4-z,1/4-y
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
1/4-z,1/4-y,1/4-x
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/2+x,1/2+y,1/2+z
x,-y,1/2-z
1/2-x,y,-z
-x,1/2-y,z
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+z,1/2+x,1/2+y
1/2-z,x,-y
-z,1/2-x,y
z,-x,1/2-y
1/2-x,1/2-y,1/2-z
-x,y,1/2+z
1/2+x,-y,z
x,1/2+y,-z
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-z,1/2-x,1/2-y
1/2+z,-x,y
z,1/2+x,-y
-z,x,1/2+y
3/4+x,3/4+z,3/4+y
1/4+x,3/4-z,1/4-y
3/4-x,1/4-z,1/4+y
1/4-x,1/4+z,3/4-y
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-y,1/4-x,1/4+z
3/4+z,3/4+y,3/4+x
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4-x,3/4-z,3/4-y
1/4-x,3/4+z,1/4+y
3/4+x,1/4+z,1/4-y
1/4+x,1/4-z,3/4+y
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+y,1/4+x,1/4-z
3/4-z,3/4-y,3/4-x
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 16 a 0. 0. 0. 1. 0 d
Ca1 Ca2+ 24 c 0.125 0. 0.25 1. 0 d
O1 O2- 96 h 0.024(2) 0.054(2) 0.636(2) 1. 0 d
H1 H1+ 96 h 0.142(2) 0.081(2) 0.806(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Ca2+ 2.000
O2- -2.000
H1+ 1.000
|
1007236.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007236
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structures of the three forms of Cs Zn P O4
;
_journal_coden_ASTM FEROA8
_journal_name_full Ferroelectrics
_journal_page_first 283
_journal_page_last 292
_journal_paper_doi 10.1080/00150198608008201
_journal_volume 69
_journal_year 1986
_chemical_formula_structural 'Cs Zn (P O4)'
_chemical_formula_sum 'Cs O4 P Zn'
_chemical_name_systematic 'Caesium zinc phosphate(V) - III'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 90.14(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.32999(9000)
_cell_length_b 5.45(4)
_cell_length_c 9.25(6)
_cell_volume 924.1
_refine_ls_R_factor_all 0.043
_cod_database_code 1007236
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 e 0.00299(4) 0.2427(1) 0.20475(9) 1. 0 d
Cs2 Cs1+ 4 e 0.25025(4) 0.7218(1) 0.69046(8) 1. 0 d
Zn1 Zn2+ 4 e 0.08738(6) 0.2536(2) 0.5831(1) 1. 0 d
Zn2 Zn2+ 4 e 0.16610(6) 0.7215(2) 0.0887(1) 1. 0 d
P1 P5+ 4 e 0.0965(1) 0.7527(4) 0.4181(3) 1. 0 d
P2 P5+ 4 e 0.3453(1) 0.7232(4) 0.0925(3) 1. 0 d
O1 O2- 4 e -0.0172(4) 0.251(5) 0.5638(11) 1. 0 d
O2 O2- 4 e 0.8864(5) 0.188(2) 0.7395(10) 1. 0 d
O3 O2- 4 e 0.8700(4) 0.050(1) 0.4855(10) 1. 0 d
O4 O2- 4 e 0.3701(4) 0.005(1) 0.5399(10) 1. 0 d
O5 O2- 4 e 0.2681(4) 0.742(2) 0.1463(11) 1. 0 d
O6 O2- 4 e 0.6037(4) 0.186(1) 0.7880(9) 1. 0 d
O7 O2- 4 e 0.3566(5) 0.844(1) 0.9575(10) 1. 0 d
O8 O2- 4 e 0.3647(5) 0.457(1) 0.0568(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1007237.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007237
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structures of the three forms of Cs Zn P O4
;
_journal_coden_ASTM FEROA8
_journal_name_full Ferroelectrics
_journal_page_first 283
_journal_page_last 292
_journal_paper_doi 10.1080/00150198608008201
_journal_volume 69
_journal_year 1986
_chemical_formula_structural 'Cs Zn (P O4)'
_chemical_formula_sum 'Cs O4 P Zn'
_chemical_name_systematic 'Caesium zinc phosphate(V) - II'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P -2ac -2n'
_symmetry_space_group_name_H-M 'P n 21 a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.236(6)
_cell_length_b 5.462(3)
_cell_length_c 9.342(7)
_cell_volume 471.3
_refine_ls_R_factor_all 0.041
_cod_database_code 1007237
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 4 a 0.00250(9) 0.2529(7) 0.19869(9) 1. 0 d
Zn1 Zn2+ 4 a 0.1714(1) 0.25 0.5838(1) 1. 0 d
P1 P5+ 4 a 0.8065(2) 0.250(1) 0.5885(3) 1. 0 d
O1 O2- 4 a -0.0367(9) 0.265(5) 0.601(2) 1. 0 d
O2 O2- 4 a 0.7378(15) 0.176(2) 0.728(1) 1. 0 d
O3 O2- 4 a 0.2513(11) 0.007(2) 0.455(1) 1. 0 d
O4 O2- 4 a 0.7598(14) 0.071(2) 0.475(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1007238.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007238
loop_
_publ_author_name
'Blum, D'
'Durif, A'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Crystal structures of the three forms of Cs Zn P O4
;
_journal_coden_ASTM FEROA8
_journal_name_full Ferroelectrics
_journal_page_first 283
_journal_page_last 292
_journal_paper_doi 10.1080/00150198608008201
_journal_volume 69
_journal_year 1986
_chemical_formula_structural 'Cs Zn (P O4)'
_chemical_formula_sum 'Cs O4 P Zn'
_chemical_name_systematic 'Caesium zinc phosphate(V) - I'
_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 9.194(3)
_cell_length_b 5.490(2)
_cell_length_c 9.388(4)
_cell_volume 473.9
_refine_ls_R_factor_all 0.042
_cod_database_code 1007238
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
Cs1 Cs1+ 4 c 0.0028(1) 0.25 0.19822(9) 1. 0 d
Zn1 Zn2+ 4 c 0.1714(1) 0.25 0.5836(1) 1. 0 d
P1 P5+ 4 c 0.8048(3) 0.25 0.5880(3) 1. 0 d
O1 O2- 4 c -0.0374(9) 0.25 0.598(2) 1. 0 d
O2 O2- 4 c 0.7382(18) 0.25 0.728(1) 1. 0 d
O3 O2- 8 d 0.7490(8) 0.028(2) 0.512(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Zn2+ 2.000
P5+ 5.000
O2- -2.000
|
1007239.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007239
loop_
_publ_author_name
'Tranqui, D'
'Bagieu, M'
'Durif, A'
_publ_section_title
;
Structure cristalline de l'ultraphosphate de Samarium Sm P5 O14
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1751
_journal_page_last 1755
_journal_paper_doi 10.1107/S0567740874005747
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Sm P5 O14'
_chemical_formula_sum 'O14 P5 Sm'
_chemical_name_systematic 'Samarium pentaphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2bc'
_symmetry_space_group_name_H-M 'P 1 1 21/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90.45(1)
_cell_formula_units_Z 4
_cell_length_a 8.750(4)
_cell_length_b 12.990(6)
_cell_length_c 8.944(4)
_cell_volume 1016.6
_refine_ls_R_factor_all 0.05
_cod_database_code 1007239
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
Sm1 0.0103(2) -0.0020(2) 0.0001(1) 0.0010(2) 0.0001(2) 0.0046(2)
P1 0.0154(12) -0.0025(11) -0.0002(10) 0.0022(11) -0.0014(12) 0.0029(10)
P2 0.0136(12) 0.0021(8) 0.0003(9) 0.0019(10) 0.0014(9) 0.0075(12)
P3 0.0128(11) -0.0015(8) 0.0012(9) 0.0025(10) -0.0013(9) 0.0072(12)
P4 0.0132(11) -0.0017(10) 0.0018(10) 0.0022(10) 0.0008(9) 0.0096(8)
P5 0.0124(11) -0.0016(7) 0.0004(8) 0.0007(10) 0.0016(9) 0.0070(11)
O1 0.0094(26) 0.0004(27) 0.0025(28) 0.0081(32) 0.0010(28) 0.0111(35)
O2 0.0240(47) 0.0045(32) 0.0050(31) 0.0120(41) -0.0010(33) 0.0087(37)
O3 0.0201(41) 0.0088(28) -0.0060(33) 0.0098(34) -0.0069(29) 0.0126(40)
O4 0.0309(49) -0.0034(32) -0.0008(32) 0.0116(37) 0.0008(30) 0.0074(41)
O5 0.0231(50) -0.0025(35) -0.0011(24) 0.0160(43) 0.0094(33) 0.0123(44)
O6 0.0171(34) -0.0055(25) -0.0018(31) 0.0092(30) 0.0042(28) 0.0151(39)
O7 0.0251(48) -0.0152(41) 0.0074(35) 0.0169(49) -0.0062(36) 0.0111(44)
O8 0.0393(56) 0.0254(40) 0.0056(34) 0.0102(45) 0.0029(33) 0.0070(38)
O9 0.0309(58) 0.0164(45) 0.0114(46) 0.0270(58) 0.0148(47) 0.0199(55)
O10 0.0363(54) -0.0171(35) 0.0029(33) 0.0134(38) -0.0003(33) 0.0071(38)
O11 0.020(5) -0.0033(28) 0.0004(34) 0.0115(32) 0.0007(29) 0.0187(40)
O12 0.0187(36) 0.0092(29) 0.0040(31) 0.0100(36) -0.0055(31) 0.0198(40)
O13 0.0198(44) -0.0097(35) 0.0004(33) 0.0104(35) 0.0060(33) 0.0196(45)
O14 0.0209(43) 0.0032(35) -0.0006(34) 0.0087(36) 0.0014(33) 0.0154(31)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sm1 Sm3+ 4 e 0.72264(7) 0.00071(4) 0.19043(6) 1. 0 d
P1 P5+ 4 e 0.31387(37) 0.00038(21) 0.24480(32) 1. 0 d
P2 P5+ 4 e 0.23104(35) 0.16449(21) 0.44990(34) 1. 0 d
P3 P5+ 4 e 0.74168(36) 0.16581(21) 0.54789(34) 1. 0 d
P4 P5+ 4 e 0.49556(36) 0.29683(21) 0.49662(37) 1. 0 d
P5 P5+ 4 e 0.99574(34) 0.32702(21) 0.49824(36) 1. 0 d
O1 O2- 4 e 0.46726(95) 0.50347(65) 0.18754(97) 1. 0 d
O2 O2- 4 e 0.28706(126) 0.00067(70) 0.08197(116) 1. 0 d
O3 O2- 4 e 0.20948(116) 0.08944(66) 0.31236(107) 1. 0 d
O4 O2- 4 e 0.77514(129) 0.11065(70) -0.59341(106) 1. 0 d
O5 O2- 4 e 0.23152(131) 0.11432(76) 0.59477(72) 1. 0 d
O6 O2- 4 e 0.22136(101) -0.09804(61) 0.30949(104) 1. 0 d
O7 O2- 4 e 0.37692(129) 0.22462(83) 0.40578(113) 1. 0 d
O8 O2- 4 e 0.09896(138) 0.24144(78) 0.41738(108) 1. 0 d
O9 O2- 4 e 0.59682(151) 0.21226(92) 0.57422(138) 1. 0 d
O10 O2- 4 e 0.86992(131) 0.25543(74) 0.58067(107) 1. 0 d
O11 O2- 4 e 0.41169(128) 0.34955(62) 0.61579(111) 1. 0 d
O12 O2- 4 e 0.08159(121) 0.38023(68) 0.61555(120) 1. 0 d
O13 O2- 4 e 0.58608(123) 0.35272(69) 0.38173(120) 1. 0 d
O14 O2- 4 e 0.91874(124) 0.38526(69) 0.37725(121) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
P5+ 5.000
O2- -2.000
|
1007240.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007240
loop_
_publ_author_name
'Durif, A'
_publ_section_title 'Les ultraphosphates'
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 314
_journal_page_last 318
_journal_volume 94
_journal_year 1971
_chemical_formula_structural 'Ho P5 O14'
_chemical_formula_sum 'Ho O14 P5'
_chemical_name_systematic 'Holmium phyllo-pentaphosphate'
_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 8.72
_cell_length_b 12.71
_cell_length_c 8.926
_cell_volume 989.3
_cod_database_code 1007240
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
Ho1 Ho3+ 4 c 0.01885(11) 0.25 0.0566(13) 1. 0 d
P1 P5+ 4 c 0.4295(25) 0.25 0.0086(28) 1. 0 d
P2 P5+ 8 d 0.4930(22) 0.0815(15) -0.2021(29) 1. 0 d
P3 P5+ 8 d 0.2508(28) -0.0689(14) -0.2228(27) 1. 0 d
O1 O2- 4 c 0.4814(31) 0.25 0.1821(39) 1. 0 d
O2 O2- 4 c 0.2665(34) 0.25 0.0404(46) 1. 0 d
O3 O2- 8 d 0.5228(33) 0.1519(19) -0.0670(44) 1. 0 d
O4 O2- 8 d 0.5006(40) 0.1355(18) -0.3419(42) 1. 0 d
O5 O2- 8 d 0.3346(51) 0.0322(22) -0.1510(48) 1. 0 d
O6 O2- 8 d 0.1259(49) -0.0048(30) -0.3220(52) 1. 0 d
O7 O2- 8 d 0.3486(37) -0.1174(29) -0.3430(36) 1. 0 d
O8 O2- 8 d 0.1682(34) -0.1240(38) -0.0882(36) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ho3+ 3.000
P5+ 5.000
O2- -2.000
|
1007241.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007241.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007241
loop_
_publ_author_name
'Laugt, M'
'Durif, A'
_publ_section_title 'Etude systematique des phosphates condenses'
_journal_coden_ASTM SESOLV
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_page_first 157
_journal_page_last 175
_journal_volume 1972
_journal_year 1972
_chemical_formula_structural 'Li Cu (P O3)3'
_chemical_formula_sum 'Cu Li O9 P3'
_chemical_name_systematic 'Lithium copper catena-phosphate'
_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 8.703
_cell_length_b 8.197
_cell_length_c 8.613
_cell_volume 614.4
_cod_database_code 1007241
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Li1 Li1+ 4 a 0.3956(52) 0.1278(33) 0.9205(48) 1. 0 d
Cu1 Cu2+ 4 a 0.1170(2) 0.0969(2) 0.1384(2) 1. 0 d
P1 P5+ 4 a 0.4485(5) 0.0468(5) 0.3146(4) 1. 0 d
P2 P5+ 4 a 0.4372(5) 0.2771(5) 0.5735(4) 1. 0 d
P3 P5+ 4 a 0.2673(4) 0.4336(4) 0.0601(5) 1. 0 d
O1 O2- 4 a 0.1359(13) 0.3345(13) 0.1180(13) 1. 0 d
O2 O2- 4 a 0.1215(15) 0.8600(13) 0.1717(11) 1. 0 d
O3 O2- 4 a 0.1537(13) 0.0632(15) 0.9151(13) 1. 0 d
O4 O2- 4 a 0.3910(13) 0.0082(15) 0.1588(11) 1. 0 d
O5 O2- 4 a 0.8553(13) 0.1274(15) 0.0761(14) 1. 0 d
O6 O2- 4 a 0.0631(13) 0.1185(12) 0.3613(14) 1. 0 d
O7 O2- 4 a 0.4860(12) 0.2097(15) 0.4089(13) 1. 0 d
O8 O2- 4 a 0.2967(14) 0.3869(16) 0.5224(14) 1. 0 d
O9 O2- 4 a 0.1177(16) 0.5300(14) 0.6977(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Cu2+ 2.000
P5+ 5.000
O2- -2.000
|
1007242.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007242
loop_
_publ_author_name
'Laugt, M'
'Durif, A'
_publ_section_title 'Etude systematique des phosphates condenses'
_journal_coden_ASTM SESOLV
_journal_name_full
;
Seminaire de Chimie de l'Etat Solide 1971-72
;
_journal_page_first 157
_journal_page_last 175
_journal_volume 1972
_journal_year 1972
_chemical_formula_structural 'K2 Cu (P O3)4'
_chemical_formula_sum 'Cu K2 O12 P4'
_chemical_name_systematic 'Dipotassium copper catena-phosphate'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 100.49
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.94
_cell_length_b 12.25
_cell_length_c 7.904
_cell_volume 1041.6
_cod_database_code 1007242
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0.1676(14) 0.3729(10) 0.0883(28) 1. 0 d
K2 K1+ 4 a 0.3622(18) 0.137(1) 0.9058(31) 1. 0 d
Cu1 Cu2+ 4 a 0.0304(17) 0.1572(4) 0.7507(34) 1. 0 d
P1 P5+ 4 a 0.4168(27) 0.4278(17) 0.8262(41) 1. 0 d
P2 P5+ 4 a 0.1929(22) 0.3388(14) 0.5753(41) 1. 0 d
P3 P5+ 4 a 0.3491(20) 0.1849(9) 0.4267(43) 1. 0 d
P4 P5+ 4 a 0.1408(25) 0.0749(19) 0.1953(43) 1. 0 d
O1 O2- 4 a 0.1125(30) 0.4198(23) 0.4739(60) 1. 0 d
O2 O2- 4 a 0.1702(32) 0.2668(20) 0.7257(60) 1. 0 d
O3 O2- 4 a 0.3107(31) 0.4076(26) 0.6611(60) 1. 0 d
O4 O2- 4 a 0.2377(35) 0.2673(27) 0.446(6) 1. 0 d
O5 O2- 4 a 0.4196(39) 0.2185(27) 0.290(7) 1. 0 d
O6 O2- 4 a 0.4300(35) 0.1513(25) 0.5734(60) 1. 0 d
O7 O2- 4 a 0.2751(46) 0.0751(35) 0.3236(76) 1. 0 d
O8 O2- 4 a 0.152(6) 0.1407(42) 0.046(10) 1. 0 d
O9 O2- 4 a 0.1199(43) -0.0395(32) 0.1574(73) 1. 0 d
O10 O2- 4 a 0.0386(35) 0.1266(25) 0.2650(68) 1. 0 d
O11 O2- 4 a 0.3952(48) 0.3604(35) 0.9691(81) 1. 0 d
O12 O2- 4 a 0.4182(50) 0.5559(35) 0.8376(85) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Cu2+ 2.000
P5+ 5.000
O2- -2.000
|
1007243.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007243
loop_
_publ_author_name
'Boudjada, N'
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure du trimetaphosphate-tellurate de sodium hexahydrate Te (O H)6
(Na3 P3 O9)2 (H2 O)6
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 645
_journal_page_last 647
_journal_paper_doi 10.1107/S0567740881003762
_journal_volume 37
_journal_year 1981
_chemical_formula_structural '(Te (O H)6) (Na3 P3 O9)2 (H2 O)6'
_chemical_formula_sum 'H18 Na6 O30 P6 Te'
_chemical_name_systematic
;
Tellurium hexahydroxide - trisodiumcyclo-triphosphate - water (1/2/6)
;
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 11.67(1)
_cell_length_b 11.67(1)
_cell_length_c 12.12(1)
_cell_volume 1429.5
_refine_ls_R_factor_all 0.04
_cod_database_code 1007243
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
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-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
Te1 Te6+ 2 b 0. 0. 0. 1. 0 d
P1 P5+ 12 i 0.4977(1) 0.7505(1) 0.4922(1) 1. 0 d
Na1 Na1+ 6 h 0.1300(3) 0.5574(3) 0.25 1. 0 d
Na2 Na1+ 6 h 0.1266(4) 0.8465(4) 0.25 1. 0 d
O1 O2- 12 i 0.2425(4) 0.4796(4) 0.1283(3) 1. 0 d
O2 O2- 12 i 0.4058(4) 0.5970(4) 0.5271(3) 1. 0 d
O3 O2- 12 i 0.6113(4) 0.8000(4) 0.5706(4) 1. 0 d
O4 O2- 12 i 0.8670(4) -0.0004(4) 0.4061(4) 1. 0 d
O5 O2- 6 h 0.3487(7) 0.0247(6) 0.25 1. 2 d
O6 O2- 6 h 0.3867(6) 0.3476(6) 0.25 1. 2 d
H1 H1+ 12 i -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1007244.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007244
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structure of an ammonium phospho-chromate: (N H4)3 P Cr4 O16
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 381
_journal_page_last 384
_journal_paper_doi 10.1016/0022-4596(81)90450-3
_journal_volume 36
_journal_year 1981
_chemical_formula_structural '(N H4)3 (P Cr4 O16)'
_chemical_formula_sum 'Cr4 H12 N3 O16 P'
_chemical_name_systematic 'Triammonium tetrachromatophosphate'
_space_group_IT_number 160
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'R 3 -2"'
_symmetry_space_group_name_H-M 'R 3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 12.033(8)
_cell_length_b 12.033(8)
_cell_length_c 10.032(8)
_cell_volume 1258.0
_refine_ls_R_factor_all 0.054
_cod_original_sg_symbol_H-M 'R 3 m H'
_cod_original_formula_sum 'H12 Cr4 N3 O16 P'
_cod_database_code 1007244
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
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
Cr1 Cr6+ 9 b 0.8756 -0.8756(2) 0.5075(3) 1. 0 d
Cr2 Cr6+ 3 a 0. 0. 0. 1. 0 d
P1 P5+ 3 a 0. 0. 0.3257(4) 1. 0 d
O1 O2- 9 b 0.9312 -0.9312 0.3646(11) 1. 0 d
O2 O2- 18 c -0.0191(10) 0.2269(2) 0.5803(13) 1. 0 d
O3 O2- 9 b 0.8084 -0.8084(13) 0.4461(17) 1. 0 d
O4 O2- 3 a 0. 0. 0.1778(14) 1. 0 d
O5 O2- 9 b 0.9271 -0.9271(8) 0.9456(9) 1. 0 d
N1 N3- 9 b -0.5152 0.5152(11) 0.4676(9) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007245.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007245
loop_
_publ_author_name
'Tranqui, D'
'Grenier, J C'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline de la variete orthorhombique du metaphosphate de
cobalt-ammonium: Co N H4 (P O3)3
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 252
_journal_page_last 256
_journal_volume 90
_journal_year 1967
_chemical_formula_structural '(N H4) Co (P O3)3'
_chemical_formula_sum 'Co H4 N O9 P3'
_chemical_name_systematic 'Ammonium cobalt catena-phosphate'
_space_group_IT_number 57
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 57
_symmetry_space_group_name_Hall '-P 2c 2b'
_symmetry_space_group_name_H-M 'P b c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.142
_cell_length_b 11.93
_cell_length_c 12.95
_cell_volume 794.4
_refine_ls_R_factor_all 0.13
_cod_original_formula_sum 'H4 Co N O9 P3'
_cod_database_code 1007245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
x,y,1/2-z
-x,1/2+y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 d 0. 0.26 0.25 1. 4 d
Co1 Co2+ 4 a 0. 0. 0. 1. 0 d
P1 P5+ 4 c 0.73 0.25 0. 1. 0 d
P2 P5+ 8 e 0.456 0.421 0.134 1. 0 d
O1 O2- 8 e 0.448 0.304 0.085 1. 0 d
O2 O2- 8 e 0.901 0.147 0.049 1. 0 d
O3 O2- 8 e 0.172 0.447 0.135 1. 0 d
O4 O2- 8 e 0.662 0.501 0.094 1. 0 d
O5 O2- 4 d 0.574 0.399 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Co2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007246.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007246
loop_
_publ_author_name
'Maaref, S'
'Maddar, R'
'Chaudouet, P'
'Fruchart, R'
'Senateur, J P'
'Averbuch-Pouchot, M T'
'Bacmann, M'
'Durif, A'
'Wolfers, P'
_publ_section_title
;
Etude de la structure et des conditions de stabilite d'un nouvel
arseniure de fer: Fe12 As5
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 473
_journal_page_last 480
_journal_paper_doi 10.1016/0025-5408(83)90139-3
_journal_volume 18
_journal_year 1983
_chemical_formula_structural 'Fe12 As5'
_chemical_formula_sum 'As5 Fe12'
_chemical_name_systematic 'Iron arsenide (12/5)'
_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 6.7855(5)
_cell_length_b 6.7855(5)
_cell_length_c 16.30099(200)
_cell_volume 650.0
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_database_code 1007246
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
As1 As0 3 a 0. 0. 0. 1. 0 d
As2 As0 3 a 0. 0. 0.7082(2) 1. 0 d
As3 As0 9 b 0.3144(2) 0.3332(3) 0.1874(2) 1. 0 d
Fe1 Fe0 3 a 0. 0. 0.2355(3) 1. 0 d
Fe2 Fe0 3 a 0. 0. 0.4722(3) 1. 0 d
Fe3 Fe0 3 a 0. 0. 0.8548(5) 1. 0 d
Fe4 Fe0 9 b 0.0570(5) 0.4174(4) 0.2724(2) 1. 0 d
Fe5 Fe0 9 b 0.7509(4) 0.7236(5) 0.1026(2) 1. 0 d
Fe6 Fe0 9 b 0.3334(5) 0.4305(4) 0.0204(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
As0 0.000
Fe0 0.000
|
1007247.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007247
loop_
_publ_author_name
'Masse, R'
'Guitel, J C'
'Durif, A'
_publ_section_title
;
Structure cristalline d'une nouvelle variante de pyrophosphate de
nickel Ni2 P2 O7
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 337
_journal_page_last 341
_journal_paper_doi 10.1016/0025-5408(79)90098-9
_journal_volume 14
_journal_year 1979
_chemical_formula_structural 'Ni2 P2 O7'
_chemical_formula_sum 'Ni2 O7 P2'
_chemical_name_systematic 'Dinickel diphosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 97.46(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.212(3)
_cell_length_b 9.913(5)
_cell_length_c 4.475(3)
_cell_volume 229.3
_exptl_crystal_density_meas 3.06
_refine_ls_R_factor_all 0.041
_cod_database_code 1007247
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 4 e 0.58406(6) 0.34344(3) 0.90340(7) 1. 0 d
P1 P5+ 4 e 0.6569(1) 0.11126(6) 0.3579(1) 1. 0 d
O1 O2- 4 e 0.7618(3) 0.2037(2) 0.6177(4) 1. 0 d
O2 O2- 4 e 0.4635(4) 0.1793(2) 0.1194(4) 1. 0 d
O3 O2- 4 e 0.8713(4) 0.0415(2) 0.2132(4) 1. 0 d
O4 O2- 2 b 0.5 0. 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
P5+ 5.000
O2- -2.000
|
1007248.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007248.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007248
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of monobarium tetracaesium polyphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 928
_journal_page_last 930
_journal_volume 42
_journal_year 1986
_chemical_formula_structural 'Ba Cs4 (P O3)6'
_chemical_formula_sum 'Ba Cs4 O18 P6'
_chemical_name_systematic 'Barium tetracaesium hexakis(phosphate(V))'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 11.549(5)
_cell_length_b 11.549(5)
_cell_length_c 9.114(5)
_cell_volume 1052.8
_exptl_crystal_density_meas 3.6
_refine_ls_R_factor_all 0.05
_cod_database_code 1007248
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,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
Ba1 Ba2+ 2 b 0.3333 0.6667 0.7592(3) 1. 0 d
Cs1 Cs1+ 2 b 0.3333 0.6667 0.25 1. 0 d
Cs2 Cs1+ 6 c 0.2354(1) 0.0069(1) 0.5066(2) 1. 0 d
P1 P5+ 6 c 0.5503(4) 0.0057(4) 0.0006(6) 1. 0 d
P2 P5+ 6 c 0.3082(4) 0.2847(4) 0.2510(7) 1. 0 d
O1 O2- 6 c 0.546(1) 0.120(1) 0.045(2) 1. 0 d
O2 O2- 6 c 0.451(1) 0.580(1) -0.024(1) 1. 0 d
O3 O2- 6 c 0.382(1) 0.426(1) 0.337(1) 1. 0 d
O4 O2- 6 c 0.162(1) 0.209(1) 0.271(2) 1. 0 d
O5 O2- 6 c 0.392(1) 0.221(1) 0.267(2) 1. 0 d
O6 O2- 6 c 0.346(1) 0.319(1) 0.586(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cs1+ 1.000
P5+ 5.000
O2- -2.000
|
1007249.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007249
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XVI.Structures of potassium
cyclo-hexaphosphate ditellurate trihydrate and rubidium cyclo-
hexaphosphate tritellurate tetrahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1576
_journal_page_last 1579
_journal_volume 47
_journal_year 1991
_chemical_formula_structural 'K6 (P6 O18) (Te (O H)6)2 (H2 O)3'
_chemical_formula_sum 'H18 K6 O33 P6 Te2'
_chemical_name_systematic
;
Potassium cyclo-hexaphosphate(V) bis(hexahydrogentellurate) trihydrate
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 13.084(5)
_cell_length_b 13.084(5)
_cell_length_c 34.799990000(19999998)
_cell_volume 5159.3
_refine_ls_R_factor_all 0.03
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1007249
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Te1 Te6+ 12 c 0. 0. 0.13939(1) 1. 0 d
K1 K1+ 18 e 0.43031(9) 0. 0.25 1. 0 d
K2 K1+ 18 d 0.5 0. 0.5 1. 0 d
P1 P5+ 36 f 0.47833(6) 0.37028(6) 0.84847(2) 1. 0 d
O1 O2- 36 f 0.1320(2) 0.0377(2) 0.32827(9) 1. 1 d
O2 O2- 36 f 0.1362(2) 0.0984(2) 0.10866(8) 1. 1 d
O3 O2- 36 f 0.2491(3) 0.3228(2) 0.16494(9) 1. 0 d
O4 O2- 36 f 0.4656(2) 0.3470(2) 0.27905(7) 1. 0 d
O5 O2- 36 f 0.4771(3) 0.1971(2) 0.31754(8) 1. 0 d
O6 O2- 18 e 0.2153(9) 0. 0.25 1. 2 d
H1 H1+ 36 f 0.097(7) 0.189(6) 0.164(2) 1. 0 d
H2 H1+ 36 f 0.762(6) 0.479(6) 0.247(2) 1. 0 d
H3 H1+ 36 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
K1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007250.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007250
loop_
_publ_author_name
'Brunel-Lauegt, M'
'Tordjman, I'
'Durif, A'
_publ_section_title
;
Structure cristalline du trimetaphosphate de plomb trihydrate, Pb3 (P3
O9)2 (H2 O)3
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3246
_journal_page_last 3249
_journal_paper_doi 10.1107/S0567740876010030
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'Pb3 (P3 O9)2 (H2 O)3'
_chemical_formula_sum 'H6 O21 P6 Pb3'
_chemical_name_systematic
;
Trilead bis(cyclo-triphosphate(V)) trihydrate
;
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 92
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.957(5)
_cell_length_b 11.957(5)
_cell_length_c 12.270(5)
_cell_volume 1754.2
_refine_ls_R_factor_all 0.07
_cod_database_code 1007250
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-y,1/2+x,1/4+z
1/2+y,1/2-x,3/4+z
y,x,-z
-y,-x,1/2-z
1/2-x,1/2+y,1/4-z
1/2+x,1/2-y,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
Pb1 Pb2+ 4 a 0.1196(1) 0.1196(1) 0. 1. 0 d
Pb2 Pb2+ 8 b 0.1478(2) 0.4259(1) 0.5370(1) 1. 0 d
P1 P5+ 8 b 0.4201(9) 0.1561(9) 0.0413(8) 1. 0 d
P2 P5+ 8 b 0.5965(9) 0.3142(9) 0.0374(10) 1. 0 d
P3 P5+ 8 b 0.4431(8) 0.3145(8) 0.2133(8) 1. 0 d
O1 O2- 8 b 0.486(2) 0.064(2) 0.092(2) 1. 0 d
O2 O2- 8 b 0.333(2) 0.125(2) -0.035(2) 1. 0 d
O3 O2- 8 b 0.639(2) 0.397(2) -0.043(2) 1. 0 d
O4 O2- 8 b 0.684(2) 0.240(2) 0.093(2) 1. 0 d
O5 O2- 8 b 0.368(2) 0.400(2) 0.263(2) 1. 0 d
O6 O2- 8 b 0.506(2) 0.243(2) 0.290(2) 1. 0 d
O7 O2- 8 b 0.506(2) 0.237(2) -0.023(2) 1. 0 d
O8 O2- 8 b 0.519(2) 0.379(2) 0.131(2) 1. 0 d
O9 O2- 8 b 0.373(2) 0.242(2) 0.130(2) 1. 0 d
O10 O2- 8 b 0.139(2) 0.390(2) 0.311(2) 1. 2 d
O11 O2- 4 a 0.635(2) 0.635(2) 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
P5+ 5.000
O2- -2.000
|
1007251.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007251
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du polyphophate de cadmium-baryum: Cd Ba (P O3)4
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2453
_journal_page_last 2456
_journal_paper_doi 10.1107/S0567740875007789
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'Cd Ba (P O3)4'
_chemical_formula_sum 'Ba Cd O12 P4'
_chemical_name_systematic
;
Cadmium barium tetrakis(catena-phosphate(V))
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.79(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.94(1)
_cell_length_b 9.192(7)
_cell_length_c 7.219(5)
_cell_volume 991.3
_refine_ls_R_factor_all 0.033
_cod_database_code 1007251
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0.36670(2) 0.10787(4) 0.01685(4) 1. 0 d
Cd1 Cd2+ 4 e 0.15718(3) 0.76690(4) 0.00211(5) 1. 0 d
P1 P5+ 4 e 0.55915(9) 0.16427(15) 0.37133(19) 1. 0 d
P2 P5+ 4 e 0.04118(9) 0.24853(15) 0.26176(20) 1. 0 d
P3 P5+ 4 e 0.67783(9) 0.48245(14) 0.86458(18) 1. 0 d
P4 P5+ 4 e 0.67669(9) 0.40058(15) 0.26028(19) 1. 0 d
O1 O2- 4 e 0.5841(3) 0.3194(4) 0.2843(6) 1. 0 d
O2 O2- 4 e 0.5882(3) 0.1888(5) 0.5834(5) 1. 0 d
O3 O2- 4 e 0.0857(3) 0.0927(5) 0.2858(6) 1. 0 d
O4 O2- 4 e 0.6556(3) 0.4943(4) 0.0809(5) 1. 0 d
O5 O2- 4 e 0.4599(3) 0.1553(5) 0.3513(6) 1. 0 d
O6 O2- 4 e 0.6140(3) 0.0456(5) 0.2999(6) 1. 0 d
O7 O2- 4 e 0.9440(3) 0.2214(5) 0.2301(6) 1. 0 d
O8 O2- 4 e 0.5631(3) 0.1550(5) 0.9200(6) 1. 0 d
O9 O2- 4 e 0.6711(3) 0.6347(5) 0.7972(6) 1. 0 d
O10 O2- 4 e 0.2542(3) 0.1071(5) 0.3287(6) 1. 0 d
O11 O2- 4 e 0.7404(3) 0.2946(5) 0.2318(6) 1. 0 d
O12 O2- 4 e 0.6920(3) 0.4992(5) 0.4205(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cd2+ 2.000
P5+ 5.000
O2- -2.000
|
1007252.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007252
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du tripolyphosphate de zinc heptadecahydrate: Zn5
(P3 O10)2 (H2 O)17
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2482
_journal_page_last 2486
_journal_paper_doi 10.1107/S0567740875007832
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'Zn5 (P3 O10)2 (H2 O)17'
_chemical_formula_sum 'H34 O37 P6 Zn5'
_chemical_name_systematic 'Pentazinc bis(triphosphate(V)) 17-hydrate'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 111.39(5)
_cell_angle_beta 115.08(5)
_cell_angle_gamma 70.19(5)
_cell_formula_units_Z 1
_cell_length_a 10.766(8)
_cell_length_b 10.316(8)
_cell_length_c 8.525(5)
_cell_volume 779.2
_refine_ls_R_factor_all 0.04
_cod_database_code 1007252
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
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 2 i 0.46640(5) 0.05593(5) 0.74300(6) 1. 0 d
Zn3 Zn2+ 2 i 0.26862(2) 0.54272(5) 0.26141(7) 1. 0 d
P1 P5+ 2 i 0.2537(1) 0.0660(1) 0.3626(1) 1. 0 d
P2 P5+ 2 i 0.1769(1) 0.2457(1) 0.1240(1) 1. 0 d
P3 P5+ 2 i 0.4548(3) 0.2208(1) 0.1299(1) 1. 0 d
O1 O2- 2 i 0.2437(3) 0.2067(3) 0.3106(4) 1. 0 d
O2 O2- 2 i 0.3019(3) 0.1816(3) 0.0453(4) 1. 0 d
O3 O2- 2 i 0.1150(3) 0.0249(3) 0.2664(4) 1. 0 d
O4 O2- 2 i 0.6278(3) 0.0492(3) 0.6918(4) 1. 0 d
O5 O2- 2 i 0.2894(3) 0.1165(3) 0.5644(4) 1. 0 d
O6 O2- 2 i 0.1385(3) 0.4040(3) 0.1613(5) 1. 0 d
O7 O2- 2 i 0.0605(3) 0.1677(4) -0.0023(4) 1. 0 d
O8 O2- 2 i 0.5498(4) 0.1204(4) 0.2463(5) 1. 0 d
O9 O2- 2 i 0.4955(4) 0.1950(4) -0.0289(4) 1. 0 d
O10 O2- 2 i 0.4400(4) 0.3738(4) 0.2377(5) 1. 0 d
O11 O2- 2 i 0.5877(5) 0.3207(4) 0.6337(7) 1. 2 d
O12 O2- 2 i 0.7771(7) 0.4327(5) 0.9914(6) 1. 2 d
O13 O2- 2 i 0.8970(4) 0.2827(4) 0.7097(5) 1. 2 d
O14 O2- 2 i 0.6861(4) 0.4601(4) 0.4755(5) 1. 2 d
O15 O2- 2 i 0.8271(4) 0.1562(4) 0.0794(5) 1. 2 d
O16 O2- 2 i 0.8961(6) 0.0805(6) 0.3937(7) 1. 2 d
O17 O2- 2 i 0.1183(6) 0.3764(6) 0.7137(8) 1. 2 d
O18 O2- 1 e 0.5 0.5 0. 1. 2 d
O19 O2- 2 i 0.9142(9) 0.3934(9) 0.3854(12) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007253.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007253
loop_
_publ_author_name
'Tordjman, I'
'Martin, C'
'Durif, A'
_publ_section_title
;
Structure cristalline du tetrametaphosphate de strontium-potassium: Sr
K2 (P O3)4
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 293
_journal_page_last 298
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'K2 Sr (P O3)4'
_chemical_formula_sum 'K2 O12 P4 Sr'
_chemical_name_systematic 'Dipotassium strontium catena-phosphate(V)'
_space_group_IT_number 82
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 82
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.445(5)
_cell_length_b 7.445
_cell_length_c 10.17(2)
_cell_volume 563.7
_refine_ls_R_factor_all 0.07
_cod_database_code 1007253
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 e 0. 0. 0.328 1. 0 d
Sr1 Sr2+ 2 c 0. 0.5 0.25 1. 0 d
P1 P5+ 8 g 0.154 0.217 -0.03 1. 0 d
O1 O2- 8 g 0.186 0.06 0.066 1. 0 d
O2 O2- 8 g 0.193 0.385 0.048 1. 0 d
O3 O2- 8 g 0.24 0.189 -0.16 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Sr2+ 2.000
P5+ 5.000
O2- -2.000
_cod_duplicate_entry 1007061
|
1007254.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007254
loop_
_publ_author_name
'Tranqui, D'
'Durif, A'
'Guitel, J C'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Contribution a l'etude des phosphates ammoniaco-metalliques
monohydrates: II. Structure cristalline du phosphate de cobalt-ammonium
monohydrate: Co N H4 P O4, H2 O
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 10
_journal_page_last 12
_journal_volume 91
_journal_year 1968
_chemical_formula_structural '(N H4) Co (P O4) (H2 O)'
_chemical_formula_sum 'Co H6 N O5 P'
_chemical_name_systematic 'Ammonium cobalt phosphate hydrate'
_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 5.55
_cell_length_b 8.85
_cell_length_c 4.805
_cell_volume 236.0
_refine_ls_R_factor_all 0.01
_cod_original_formula_sum 'H6 Co N O5 P'
_cod_database_code 1007254
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
Co1 Co2+ 2 a 0. -0.024(1) 0.546 1. 0 d
P1 P5+ 2 a 0. 0.1846(24) 0.1380(41) 1. 0 d
O1 O2- 2 a 0. 0.1580(52) -0.169(11) 1. 0 d
O2 O2- 2 a 0. 0.3522(48) 0.169(10) 1. 0 d
O3 O2- 4 b 0.2300(84) 0.120(2) 0.2890(68) 1. 0 d
O4 O2- 2 a 0. -0.1790(62) 0.2330(96) 1. 2 d
N1 N3- 2 a 0. 0.5390(66) 0.659(14) 1. 4 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P5+ 5.000
O2- -2.000
N3- -3.000
H1+ 1.000
|
1007255.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007255
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
'Guitel, J C'
_publ_section_title
;
Crystal structure of Na3 P Cr3 O13 (H2 O)13: A new type of
chromophosphoric anion
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 325
_journal_page_last 333
_journal_paper_doi 10.1016/0022-4596(80)90153-X
_journal_volume 33
_journal_year 1980
_chemical_formula_structural 'Na3 (P Cr3 O13) (H2 O)3'
_chemical_formula_sum 'Cr3 H6 Na3 O16 P'
_chemical_name_systematic
;
Sodium tris(chromato)phosphate(V) trihydrate
;
_space_group_IT_number 29
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 29
_symmetry_space_group_name_Hall 'P 2c -2b'
_symmetry_space_group_name_H-M 'P b c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.72(3)
_cell_length_b 14.89(3)
_cell_length_c 16.59(3)
_cell_volume 2895.1
_refine_ls_R_factor_all 0.063
_cod_original_formula_sum 'H6 Cr3 Na3 O16 P'
_cod_database_code 1007255
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
x,1/2-y,1/2+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
Na1 0.00451(48) 0.00025(29) -0.00055(29) 0.00239(33) 0.00007(23) 0.00134(21)
Na2 0.00426(49) -0.00112(36) 0.00007(33) 0.00321(30) -0.00047(24) 0.00311(25)
Na3 0.00332(47) -0.00007(35) 0.00017(32) 0.00416(33) -0.00079(23) 0.00278(24)
Na4 0.00468(50) -0.00022(33) -0.00060(29) 0.00295(30) 0.00002(22) 0.00217(24)
Na5 0.00411(53) -0.00042(33) 0.00115(29) 0.00369(42) 0.00031(26) 0.00306(30)
Na6 0.00361(49) 0.00035(33) -0.00094(30) 0.00310(31) 0.00002(24) 0.00277(26)
P1 0.00313(26) -0.00022(18) -0.00018(20) 0.00161(20) 0.00035(15) 0.00166(13)
P2 0.00285(28) -0.00031(18) -0.00035(16) 0.00095(18) 0.00005(14) 0.00153(13)
Cr1 0.00267(17) 0.00019(12) 0.00036(11) 0.00149(10) 0.00010(9) 0.00172(7)
Cr2 0.00331(17) 0.00013(11) -0.00026(11) 0.00161(11) -0.00008(8) 0.00159(81)
Cr3 0.00263(17) 0.00033(12) 0.00053(12) 0.00163(11) 0.00010(9) 0.00226(8)
Cr4 0.00304(18) -0.00026(12) -0.00036(12) 0.00162(10) -0.00013(9) 0.00195(9)
Cr5 0.00400(19) 0.00026(13) 0.00056(13) 0.00181(11) -0.00017(9) 0.00179(9)
Cr6 0.00292(16) -0.00003(11) 0.00010(11) 0.00142(10) -0.00014(8) 0.00136(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
Na1 Na1+ 4 a 0.4963(5) 0.3773(5) 0.3141(4) 1. 0 d
Na2 Na1+ 4 a 0.1777(6) 0.1170(4) 0.1693(4) 1. 0 d
Na3 Na1+ 4 a 0.3152(5) 0.3685(4) 0.4912(4) 1. 0 d
Na4 Na1+ 4 a 0.8922(5) 0.1203(4) 0.1022(4) 1. 0 d
Na5 Na1+ 4 a -0.0184(6) 0.1308(6) 0.3295(4) 1. 0 d
Na6 Na1+ 4 a 0.6095(5) 0.1238(4) 0.0192(4) 1. 0 d
P1 P5+ 4 a -0.0017(3) 0.4465(3) 0.2085 1. 0 d
P2 P5+ 4 a 0.4807(3) 0.1906(3) 0.4298(2) 1. 0 d
Cr1 Cr6+ 4 a 0.8284(2) 0.8211(1) 0.3028(2) 1. 0 d
Cr2 Cr6+ 4 a 0.0705(2) 0.3248(1) 0.0548(2) 1. 0 d
Cr3 Cr6+ 4 a 0.8164(2) 0.3051(2) 0.2664(2) 1. 0 d
Cr4 Cr6+ 4 a 0.3073(2) 0.0540(1) 0.3507(2) 1. 0 d
Cr5 Cr6+ 4 a 0.6705(2) 0.0665(2) 0.3520(2) 1. 0 d
Cr6 Cr6+ 4 a 0.5514(2) 0.4211(1) 0.0847(2) 1. 0 d
O1 O2- 4 a 0.2000(9) 0.3442(7) 0.0368(7) 1. 0 d
O2 O2- 4 a 0.6812(10) 0.3194(8) 0.2713(6) 1. 0 d
O3 O2- 4 a 0.1742(10) 0.3248(7) 0.3994(7) 1. 0 d
O4 O2- 4 a 0.0051(8) 0.0460(7) 0.2047(6) 1. 0 d
O5 O2- 4 a 0.2961(10) 0.3366(8) 0.2693(7) 1. 0 d
O6 O2- 4 a -0.0007(10) 0.1568(13) 0.4761(8) 1. 0 d
O7 O2- 4 a 0.0784(11) 0.4133(8) 0.2794(7) 1. 0 d
O8 O2- 4 a 0.0507(9) 0.2247(7) 0.0879(7) 1. 0 d
O9 O2- 4 a 0.1180(8) 0.2291(6) 0.2685(6) 1. 0 d
O10 O2- 4 a 0.8479(9) 0.2249(7) 0.2063(7) 1. 0 d
O11 O2- 4 a 0.8815(10) 0.4087(8) 0.2294(7) 1. 0 d
O12 O2- 4 a 0.0349(10) 0.4023(12) 0.1299(10) 1. 0 d
O13 O2- 4 a 0.8724(10) 0.2798(7) 0.3482(8) 1. 0 d
O14 O2- 4 a 0.8029(12) 0.0816(9) 0.3713(8) 1. 0 d
O15 O2- 4 a 0.4770(8) 0.2892(8) 0.4390(6) 1. 0 d
O16 O2- 4 a 0.3257(9) 0.0423(6) 0.2565(7) 1. 0 d
O17 O2- 4 a 0.1761(10) 0.0606(7) 0.3712(6) 1. 0 d
O18 O2- 4 a 0.5969(9) 0.1619(8) 0.3923(6) 1. 0 d
O19 O2- 4 a 0.3744(9) 0.4774(7) 0.3925(6) 1. 0 d
O20 O2- 4 a 0.6476(12) 0.0621(9) 0.2575(9) 1. 0 d
O21 O2- 4 a 0.4505(8) 0.0247(6) 0.0636(6) 1. 0 d
O22 O2- 4 a 0.6825(8) 0.3826(6) 0.0822(6) 1. 0 d
O23 O2- 4 a 0.4721(9) 0.3555(8) 0.0118(7) 1. 0 d
O24 O2- 4 a 0.4969(9) 0.4015(11) 0.1692(7) 1. 0 d
O25 O2- 4 a 0.3795(8) 0.1594(7) 0.3757(6) 1. 0 d
O26 O2- 4 a 0.635(1) 0.4721(7) 0.3975(7) 1. 0 d
O27 O2- 4 a 0.3294(9) 0.2027(6) 0.1179(6) 1. 2 d
O28 O2- 4 a 0.5647(10) 0.1921(7) 0.1510(6) 1. 2 d
O29 O2- 4 a 0.7741(8) 0.2181(6) 0.0155(6) 1. 2 d
O30 O2- 4 a -0.0436(9) 0.4371(7) 0.4751(6) 1. 2 d
O31 O2- 4 a 0.0176(9) 0.0355(6) 0.0467(6) 1. 2 d
O32 O2- 4 a 0.7288(8) 0.0216(7) 0.1004(6) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
P5+ 5.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
|
1007256.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007256
loop_
_publ_author_name
'Joubert, J C'
'Durif, A'
_publ_section_title
;
Preparation de spinelles lacunaires par reaction d'echange a l'etat
solide.
;
_journal_coden_ASTM COREAF
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_page_first 4403
_journal_page_last 4405
_journal_volume 256
_journal_year 1963
_chemical_formula_structural 'Ge3 Zn2 O8'
_chemical_formula_sum 'Ge3 O8 Zn2'
_chemical_name_systematic 'Trigermanium dizinc oxide'
_space_group_IT_number 212
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 212
_symmetry_space_group_name_Hall 'P 4acd 2ab 3'
_symmetry_space_group_name_H-M 'P 43 3 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.213(2)
_cell_length_b 8.213(2)
_cell_length_c 8.213(2)
_cell_volume 554.0
_refine_ls_R_factor_all 0.09
_cod_database_code 1007256
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
z,x,y
-z,1/2+x,1/2-y
1/2-z,-x,1/2+y
1/2+z,1/2-x,-y
y,z,x
1/2+y,1/2-z,-x
-y,1/2+z,1/2-x
1/2-y,-z,1/2+x
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
1/4-z,1/4-y,1/4-x
3/4+z,3/4-y,1/4+x
3/4-x,1/4+z,3/4+y
1/4+x,3/4+z,3/4-y
3/4-y,1/4+x,3/4+z
1/4+y,3/4+x,3/4-z
3/4-z,1/4+y,3/4+x
1/4+z,3/4+y,3/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ge1 Ge4+ 12 d 0.125 0.363 -0.113 1. 0 d
Zn1 Zn2+ 8 c 0.008 0.008 0.008 1. 0 d
O1 O2- 24 e 0.137 0.137 0.387 1. 0 d
O2 O2- 8 c 0.387 0.387 0.387 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4.000
Zn2+ 2.000
O2- -2.000
|
1007257.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007257
loop_
_publ_author_name
'Masse, R'
'Grenier, J C'
'Averbuch-Pouchot, M T'
'Tranqui, D'
'Durif, A'
_publ_section_title
;
Etude cristallographique de trimetaphosphates hexagonaux du type M(II)
N H4 (P O3)3 (M(II)= Zn, Co, Ca, Cd, Mg, Mn). Etude d'un cycle P3 O9
dans un sel de potassium isomorphe. Mg K (P O3)3
;
_journal_coden_ASTM BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first 158
_journal_page_last 161
_journal_volume 90
_journal_year 1967
_chemical_formula_structural 'K Mg (P O3)3'
_chemical_formula_sum 'K Mg O9 P3'
_chemical_name_systematic
;
Potassium magnesium tris(catena-phosphate(V))
;
_space_group_IT_number 188
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 188
_symmetry_space_group_name_Hall 'P -6c 2'
_symmetry_space_group_name_H-M 'P -6 c 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 6.605
_cell_length_b 6.605
_cell_length_c 9.772
_cell_volume 369.2
_refine_ls_R_factor_all 0.093
_cod_database_code 1007257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,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
-y,-x,-z
y-x,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 e 0.6667 0.3333 0. 1. 0 d
Mg1 Mg2+ 2 c 0.3333 0.6667 0. 1. 0 d
P1 P5+ 6 k 0.223 -0.057 0.25 1. 0 d
O1 O2- 6 k 0.248 0.192 0.25 1. 0 d
O2 O2- 12 l 0.323 -0.08 0.125 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Mg2+ 2.000
P5+ 5.000
O2- -2.000
|
1007258.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007258
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal structure of ammonium phosphate tellurate Te (O H)6 (N H4 H2 P
O4)2 (N H4)2 H P O4 (T.A.A.P.). Crystal data for two isotypic salts: Te
(O H)6 (K H2 P O4)2 K2 H P O4 and Te (O H)6 (N H4 H2 As O4)2 (N H4)2 H
As O4
;
_journal_coden_ASTM FEROA8
_journal_name_full Ferroelectrics
_journal_page_first 271
_journal_page_last 279
_journal_paper_doi 10.1080/00150198408209395
_journal_volume 52
_journal_year 1984
_chemical_formula_structural
;
(Te (O H)6) ((N H4) (H2 P O4))2 ((N H4)2 (H P O4))
;
_chemical_formula_sum 'H27 N4 O18 P3 Te'
_chemical_name_systematic
;
Telluric acid - ammonium dihydrogenphoshate - diammonium
hydrogenphosphate (1/2/1)
;
_space_group_IT_number 7
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 7
_symmetry_space_group_name_Hall 'P -2yac'
_symmetry_space_group_name_H-M 'P 1 n 1'
_cell_angle_alpha 90
_cell_angle_beta 105.4(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.66(5)
_cell_length_b 6.314(5)
_cell_length_c 9.818(5)
_cell_volume 935.9
_refine_ls_R_factor_all 0.033
_cod_database_code 1007258
loop_
_symmetry_equiv_pos_as_xyz
x,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
Te1 0.001051(8) -0.00006(3) 0.000502 0.00723(5) 0.00046(4) 0.00265(2)
P1 0.0021(2) -0.0003(4) 0.0006(2) 0.0134(10) 0.0014(6) 0.0039(5)
P2 0.00131(3) 0.0004(4) 0.00071(4) 0.0073(2) 0.0022(6) 0.00332(7)
P3 0.0016(2) -0.0002(3) 0.0005(2) 0.0062(7) -0.0003(4) 0.0026(4)
N1 0.0017(3) 0.0015(7) 0.0008(3) 0.0159(9) 0.0066(14) 0.0060(4)
N2 0.0012(3) -0.0004(7) 0.0009(4) 0.0084(17) 0.0021(10) 0.0030(7)
N3 0.0043(5) -0.0019(11) 0.0005(7) 0.0147(27) 0.0057(17) 0.0084(14)
N4 0.0062(4) 0.0028(10) -0.0005(4) 0.0141(24) 0.0041(18) 0.0145(7)
O1 0.0015(1) 0.0016(3) 0.0003(2) 0.0097(9) 0.0023(5) 0.0038(4)
O2 0.0021(2) 0.0013(3) -0.0001(2) 0.0134(10) -0.0003(5) 0.0029(3)
O3 0.0003(2) 0.0003(4) 0.0005(3) 0.0062(13) 0.0039(8) 0.0041(7)
O4 0.0030(4) 0.0021(8) 0.0015(5) 0.0207(26) 0.0009(13) 0.0063(10)
O5 0.0020(4) 0.0011(8) 0.0006(4) 0.0135(27) -0.0025(11) 0.0033(8)
O6 0.0021(4) 0.0003(7) -0.0001(5) 0.0103(24) -0.0029(11) 0.0043(10)
O7 0.0015(3) 0.0007(5) 0.0005(3) 0.006(16) -0.0014(8) 0.0029(7)
O8 0.0041(4) -0.0037(7) 0.0024(4) 0.0156(19) -0.0023(9) 0.0046(7)
O9 0.0019(3) -0.0004(5) 0.0008(4) 0.0105(15) 0.0008(7) 0.0019(7)
O10 0.0028(5) -0.0024(10) 0.0013(6) 0.0153(28) -0.0010(15) 0.0066(13)
O11 0.0014(3) -0.0001(6) 0.0003(4) 0.0106(18) -0.0021(9) 0.0035(7)
O12 0.0025(4) -0.0030(6) 0.0019(5) 0.0084(17) 0.0012(10) 0.0083(10)
O13 0.0018(2) -0.0016(5) 0.0007(3) 0.0157(19) -0.0030(9) 0.0055(7)
O14 0.0017(3) 0.0003(5) 0.0014(4) 0.0133(18) -0.0003(8) 0.0044(8)
O15 0.0027(4) .0000(9) 0.0024(6) 0.0215(29) 0.0018(14) 0.0044(11)
O16 0.0023(2) -0.0005(3) 0.0009(2) 0.0110(9) -0.0005(5) 0.0056(4)
O17 0.0021(4) -0.0010(6) 0.0019(4) 0.0096(1) 0.0009(10) 0.0052(9)
O18 0.0027(2) 0.0004(3) 0.0009(2) 0.0103(9) -0.0002(5) 0.0053(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
Te1 Te6+ 2 a 0. 0.0015(2) 0. 1. 0 d
P1 P5+ 2 a 0.1323(3) 0.5385(7) 0.4104(5) 1. 0 d
P2 P5+ 2 a 0.7504(4) 0.0056(2) 0.2500(8) 1. 0 d
P3 P5+ 2 a 0.3701(3) 0.5380(6) 0.0906(5) 1. 0 d
N1 N3- 2 a 0.2456(11) 0.0776(7) 0.2527(17) 1. 4 d
N2 N3- 2 a 0.6175(6) 0.5237(17) 0.3281(10) 1. 4 d
N3 N3- 2 a 0.8818(9) 0.5412(22) 0.1763(15) 1. 4 d
N4 N3- 2 a 0.4990(24) 0.0152(33) 0.9989(44) 1. 4 d
O1 O2- 2 a 0.8293(2) 0.8725(6) 0.3472(4) 1. 0 d
O2 O2- 2 a 0.694(2) 0.2701(6) 0.9090(4) 1. 0 d
O3 O2- 2 a 0.9006(4) 0.1826(12) 0.9178(9) 1. 1 d
O4 O2- 2 a 0.0964(6) 0.8265(19) 0.0931(11) 1. 1 d
O5 O2- 2 a 0.4265(8) 0.5090(15) 0.2421(13) 1. 0 d
O6 O2- 2 a 0.0705(8) 0.5158(15) 0.2651(13) 1. 0 d
O7 O2- 2 a 0.9198(6) 0.7679(14) 0.9455(10) 1. 1 d
O8 O2- 2 a 0.6876(7) 0.6586(18) 0.9504(11) 1. 0 d
O9 O2- 2 a 0.5350(8) 0.9995(14) 0.3304(13) 1. 1 d
O10 O2- 2 a 0.4219(8) 0.5762(21) 0.9823(13) 1. 0 d
O11 O2- 2 a 0.7078(6) 0.1280(17) 0.3501(11) 1. 0 d
O12 O2- 2 a 0.0756(7) 0.2456(15) 0.0549(12) 1. 1 d
O13 O2- 2 a 0.3006(7) 0.3595(199) 0.0403(11) 1. 0 d
O14 O2- 2 a 0.9647(8) 0.0248(16) 0.1772(14) 1. 1 d
O15 O2- 2 a 0.5761(8) 0.4306(21) 0.0200(12) 1. 0 d
O16 O2- 2 a 0.6803(2) 0.8479(6) 0.169990(4) 1. 0 d
O17 O2- 2 a 0.7903(7) 0.1425(17) 0.1562(12) 1. 0 d
O18 O2- 2 a 0.3209(3) 0.7583(6) 0.0880(4) 1. 0 d
H1 H1+ 2 a -1. -1. -1. 27. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te6+ 6.000
P5+ 5.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007259.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007259
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of tetraammonium monosodium triphosphate tetrahydrate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1553
_journal_page_last 1555
_journal_volume 41
_journal_year 1985
_chemical_formula_structural '(N H4)4 Na (P3 O10) (H2 O)4'
_chemical_formula_sum 'H24 N4 Na O14 P3'
_chemical_name_systematic
;
Tetraammonium sodium triphosphate(V) tetrahydrate
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 105.19(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.813(8)
_cell_length_b 7.292(3)
_cell_length_c 20.20(8)
_cell_volume 1679.2
_exptl_crystal_density_meas 1.66
_refine_ls_R_factor_all 0.026
_cod_database_code 1007259
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 4 e 0. 0.0763(1) 0.75 1. 0 d
P2 P5+ 8 f 0.966400(5) 0.32500(8) 0.63149(3) 1. 0 d
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 8 f 0.1799(2) 0.3916(3) 0.2559(1) 1. 0 d
N2 N3- 8 f 0.1994(2) 0.4519(3) 0.0448(1) 1. 0 d
O1 O2- 8 f 0.4259(1) 0.2894(2) 0.19256(8) 1. 0 d
O2 O2- 8 f 0.4131(1) 0.5295(2) 0.27708(8) 1. 0 d
O3 O2- 8 f 0.4174(1) 0.2845(3) 0.06652(8) 1. 0 d
O4 O2- 8 f 0.3996(2) -0.0062(2) 0.13044(9) 1. 0 d
O5 O2- 8 f 0.4042(1) 0.1554(2) 0.34785(8) 1. 0 d
O6 O2- 8 f 0.3165(2) 0.3576(3) 0.43842(9) 1. 0 d
O7 O2- 8 f 0.0329(2) 0.2112(3) 0.09500(9) 1. 0 d
H1 H1+ 8 f 0.341(3) 0.307(5) 0.401(2) 1. 0 d
H2 H1+ 8 f 0.251(3) 0.407(5) 0.418(2) 1. 0 d
H3 H1+ 8 f 0.025(3) 0.273(5) 0.402(2) 1. 0 d
H4 H1+ 8 f 0.044(3) 0.132(5) 0.136(2) 1. 0 d
H5 H1+ 8 f 0.163(3) 0.421(5) 0.299(2) 1. 0 d
H6 H1+ 8 f 0.151(3) 0.279(5) 0.238(2) 1. 0 d
H7 H1+ 8 f 0.148(3) 0.466(5) 0.219(2) 1. 0 d
H8 H1+ 8 f 0.259(3) 0.395(5) 0.264(2) 1. 0 d
H9 H1+ 8 f 0.347(3) 0.108(5) 0.002(2) 1. 0 d
H10 H1+ 8 f 0.281(3) 0.416(5) 0.059(2) 1. 0 d
H11 H1+ 8 f 0.305(4) 0.062(6) 0.464(2) 1. 0 d
H12 H1+ 8 f 0.162(3) 0.417(5) 0.076(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
Na1+ 1.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1007260.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007260
loop_
_publ_author_name
'Masse, R'
'Durif, A'
_publ_section_title
;
Structure of tribarium dibismuth tetrakis(phosphate)
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 1717
_journal_page_last 1718
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Ba3 Bi2 (P O4)4'
_chemical_formula_sum 'Ba3 Bi2 O16 P4'
_chemical_name_systematic 'Tribarium dibismuth tetrakis(phosphate(V))'
_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 109.98(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 20.297990000(19999998)
_cell_length_b 8.730(3)
_cell_length_c 8.766(3)
_cell_volume 1459.9
_exptl_crystal_density_meas 5.5
_refine_ls_R_factor_all 0.038
_cod_database_code 1007260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 8 f 0.08095(1) 0.44536(4) 0.18808(4) 1. 0 d
Ba1 Ba2+ 8 f 0.21676(2) 0.06266(6) 0.27532(6) 1. 0 d
Ba2 Ba2+ 4 e 0. 0.94447(9) 0.25 1. 0 d
P1 P5+ 8 f 0.3888(1) 0.7111(3) 0.0090(3) 1. 0 d
P2 P5+ 8 f 0.3553(1) 0.1930(3) 0.0499(3) 1. 0 d
O1 O2- 8 f 0.3091(4) 0.7065(10) 0.9233(10) 1. 0 d
O2 O2- 8 f 0.0787(4) 0.6291(9) 0.0024(10) 1. 0 d
O3 O2- 8 f 0.4263(4) 0.4146(9) 0.4513(9) 1. 0 d
O4 O2- 8 f 0.4046(4) 0.3050(8) 0.6959(8) 1. 0 d
O5 O2- 8 f 0.3304(3) 0.0692(8) 0.1471(8) 1. 0 d
O6 O2- 8 f 0.1706(3) 0.3567(8) 0.1327(7) 1. 0 d
O7 O2- 8 f 0.3277(5) 0.3497(9) 0.0613(9) 1. 0 d
O8 O2- 8 f 0.4351(4) 0.1803(10) 0.1037(10) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ba2+ 2.000
P5+ 5.000
O2- -2.000
|
1007261.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007261
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Structure of diammonium disodium mercury(II) trimetaphosphate
;
_journal_coden_ASTM ACSCEE
_journal_name_full 'Acta Crystallographica C (39,1983-)'
_journal_page_first 932
_journal_page_last 933
_journal_volume 42
_journal_year 1986
_chemical_formula_structural '(N H4)2 Na2 Hg (P3 O9)2'
_chemical_formula_sum 'H8 Hg N2 Na2 O18 P6'
_chemical_name_systematic
;
Diammonium disodium mercury bis(triphosphate(V))
;
_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 92.58(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.524(8)
_cell_length_b 8.362(5)
_cell_length_c 14.390(8)
_cell_volume 1625.7
_refine_ls_R_factor_all 0.03
_cod_database_code 1007261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 8 f 0.1617(4) 0.1427(6) 0.4148(4) 0.3333 0 d
Hg2 Hg2+ 4 e 0. 0.3545(7) 0.25 0.3333 0 d
Na1 Na1+ 8 f 0.1617(4) 0.1427(6) 0.4148(4) 0.6667 0 d
Na2 Na1+ 4 e 0. 0.3545(7) 0.25 0.6667 0 d
N1 N3- 8 f 0.3489(4) 0.1270(9) 0.0406(5) 1. 4 d
P1 P5+ 8 f 0.0810(1) 0.0263(2) 0.1183(2) 1. 0 d
P2 P5+ 8 f 0.4038(1) 0.1878(2) 0.3719(1) 1. 0 d
P3 P5+ 8 f 0.2720(1) 0.3734(2) 0.2539(1) 1. 0 d
O1 O2- 8 f -0.0036(4) 0.1446(7) 0.3604(4) 1. 0 d
O2 O2- 8 f 0.1371(4) 0.0472(7) 0.0320(4) 1. 0 d
O3 O2- 8 f 0.4678(3) 0.3512(7) 0.3802(3) 1. 0 d
O4 O2- 8 f 0.3350(4) 0.1856(7) 0.4497(3) 1. 0 d
O5 O2- 8 f 0.4728(4) 0.0528(7) 0.3610(4) 1. 0 d
O6 O2- 8 f 0.3417(3) 0.2194(6) 0.2758(3) 1. 0 d
O7 O2- 8 f 0.1807(3) 0.3600(8) 0.3083(3) 1. 0 d
O8 O2- 8 f 0.2629(4) 0.3960(7) 0.1519(3) 1. 0 d
O9 O2- 8 f 0.3416(4) 0.5186(7) 0.2944(4) 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Na1+ 1.000
N3- -3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007262.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007262
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Durif, A'
_publ_section_title
;
Crystal data and structure of Nb2 Co (P2 O7)3 and Nb2 Mg (P2 O7)3
;
_journal_coden_ASTM ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first 195
_journal_page_last 202
_journal_volume 180
_journal_year 1987
_chemical_formula_analytical 'Nb2 Mg (P2 O7)3'
_chemical_formula_structural 'Nb2.02 Mg.98 (P2 O7)3'
_chemical_formula_sum 'Mg0.98 Nb2.02 O21 P6'
_chemical_name_systematic 'Niobium magnesium diphosphate (2.02/0.98/3)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 90.51(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.36(1)
_cell_length_b 7.930(5)
_cell_length_c 6.487(5)
_cell_volume 790.1
_refine_ls_R_factor_all 0.023
_cod_original_formula_sum 'Mg.98 Nb2.02 O21 P6'
_cod_database_code 1007262
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Nb1 Nb5+ 4 e 0.16598(2) 0.02093(4) 0.46321(5) 0.97 0 d
Mg1 Mg2+ 4 e 0.16598(2) 0.02093(4) 0.46321(5) 0.03 0 d
Nb2 Nb5+ 2 c 0. 0.5 0. 0.08 0 d
Mg2 Mg2+ 2 c 0. 0.5 0. 0.92 0 d
P1 P5+ 4 e 0.16720(6) 0.3920(1) 0.7168(1) 1. 0 d
P2 P5+ 4 e 0.16048(6) 0.6038(1) 0.3404(1) 1. 0 d
P3 P5+ 4 e 0.01625(6) 0.8865(1) 0.8141(1) 1. 0 d
O1 O2- 4 e 0.2573(2) 0.9228(4) 0.6338(5) 1. 0 d
O2 O2- 4 e 0.1918(2) 0.2425(4) 0.5786(4) 1. 0 d
O3 O2- 4 e 0.0828(2) 0.3712(4) 0.8167(5) 1. 0 d
O4 O2- 4 e 0.1691(2) 0.5538(4) 0.5746(4) 1. 0 d
O5 O2- 4 e 0.3534(2) 0.2949(4) 0.1500(5) 1. 0 d
O6 O2- 4 e 0.2480(2) 0.0727(4) 0.2468(5) 1. 0 d
O7 O2- 4 e 0.0919(2) 0.5091(4) 0.2330(5) 1. 0 d
O8 O2- 4 e 0.4172(2) 0.4789(4) 0.8158(5) 1. 0 d
O9 O2- 4 e 0.4551(2) 0.2183(4) 0.6218(5) 1. 0 d
O10 O2- 4 e 0.0706(2) 0.1105(4) 0.3007(6) 1. 0 d
O11 O2- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5.000
Mg2+ 2.000
P5+ 5.000
O2- -2.000
|
1007263.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007263
loop_
_publ_author_name
'Durif, A'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Crystal structure of a beryllium-potassium polyphosphate: Be K (P O3)3
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 139
_journal_page_last 142
_journal_volume 177
_journal_year 1986
_chemical_formula_structural 'Be K (P O3)3'
_chemical_formula_sum 'Be K O9 P3'
_chemical_name_systematic 'Beryllium potassium tris(phosphate(V))'
_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 7.855(1)
_cell_length_b 8.610(2)
_cell_length_c 11.399(4)
_cell_volume 770.9
_refine_ls_R_factor_all 0.023
_cod_database_code 1007263
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 a 0.0016(1) 0.29692(9) 0.93145(6) 1. 0 d
P1 P5+ 4 a 0.30789(8) 0.29425(8) 0.38233(6) 1. 0 d
P2 P5+ 4 a -0.18107(8) 0.49642(8) 0.20236(6) 1. 0 d
P3 P5+ 4 a 0.19002(8) 0.50367(8) 0.20129(6) 1. 0 d
Be1 Be2+ 4 a 0.6792(4) 0.2921(4) 0.3718(3) 1. 0 d
O1 O2- 4 a 0.7606(3) 0.7539(3) 0.0018(3) 1. 0 d
O2 O2- 4 a -0.0152(3) 0.1449(2) 0.6269(3) 1. 0 d
O3 O2- 4 a 0.2041(3) 0.8490(2) 0.7963(2) 1. 0 d
O4 O2- 4 a 0.7059(3) 0.5691(2) 0.8237(2) 1. 0 d
O5 O2- 4 a 0.7151(3) 0.5997(3) 0.6000(2) 1. 0 d
O6 O2- 4 a 0.4967(3) 0.4242(2) 0.6999(2) 1. 0 d
O7 O2- 4 a 0.6914(3) 0.1391(2) 0.2883(2) 1. 0 d
O8 O2- 4 a 0.2826(3) 0.6109(3) 0.6080(2) 1. 0 d
O9 O2- 4 a 0.1863(3) 0.4211(2) 0.3281(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
P5+ 5.000
Be2+ 2.000
O2- -2.000
|
1007264.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007264
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Durif, A'
_publ_section_title
;
Preparation and crystal structure of bismuth trisodium trimetaphosphate
nonahydrate: Bi Na3 (P3 O9)2 * 9 H2 O
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 239
_journal_page_last 247
_journal_paper_doi 10.1524/zkri.1987.178.1-4.239
_journal_volume 178
_journal_year 1987
_chemical_formula_structural 'Bi Na3 (P3 O9)2 (H2 O)9'
_chemical_formula_sum 'Bi H18 Na3 O27 P6'
_chemical_name_systematic
;
Bismuth trisodium bis(triphosphate(V)) nonahydrate
;
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
_cell_length_a 30.844990000(14999999)
_cell_length_b 30.844990000(14999999)
_cell_length_c 13.085(3)
_cell_volume 10781.4
_exptl_crystal_density_meas 2.53
_refine_ls_R_factor_all 0.028
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_original_formula_sum 'H18 Bi Na3 O27 P6'
_cod_database_code 1007264
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Bi1 Bi3+ 18 e 0.15596(1) 0. 0.25 1. 0 d
Na1 Na1+ 18 e 0.48221 0. 0.25 1. 0 d
Na2 Na1+ 36 f 0.2996(3) 0.2473(3) 0.2877(7) 1. 0 d
P1 P5+ 36 f 0.23767(7) 0.03679(7) 0.0286(1) 1. 0 d
P2 P5+ 36 f 0.06807(7) 0.23708(7) 0.0381(2) 1. 0 d
P3 P5+ 36 f 0.13550(7) -0.00165(7) 0.9810(1) 1. 0 d
O1 O2- 36 f 0.2307(2) 0.0455(2) 0.1381(4) 1. 0 d
O2 O2- 36 f 0.0476(2) 0.4480(2) 0.1916(4) 1. 0 d
O3 O2- 36 f 0.3541(2) 0.4433(2) 0.1818(4) 1. 0 d
O4 O2- 36 f 0.2655(2) 0.4420(2) 0.5191(4) 1. 0 d
O5 O2- 36 f 0.3865(2) 0.1661(2) 0.3263(5) 1. 0 d
O6 O2- 36 f 0.6130(2) 0.1454(2) 0.3626(4) 1. 0 d
O7 O2- 36 f 0.5626(2) 0.2268(2) 0.2286(4) 1. 0 d
O8 O2- 36 f 0.5487(2) 0.2122(2) 0.4203(4) 1. 0 d
O9 O2- 36 f 0.2957(2) 0.4732(2) 0.1301(4) 1. 0 d
O10 O2- 36 f 0.1595(3) 0.2767(3) 0.2575(7) 1. 2 d
O11 O2- 36 f 0.5294(2) 0.2673(2) 0.0858(5) 1. 2 d
O12 O2- 36 f 0.3446(3) 0.2670(3) 0.0926(8) 1. 2 d
O13 O2- 18 e 0.7791(5) 0. 0.25 1. 2 d
O14 O2- 18 e 0. 0.3571(6) 0.25 1. 2 d
O15 O2- 18 e 0.6722(5) 0. 0.25 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1007265.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007265
loop_
_publ_author_name
'Maaref, S'
'Madar, R'
'Chaudouet, P'
'Fruchart, R'
'Senateur, J P'
'Averbuch-Pouchot, M T'
'Bacmann, M'
'Durif, A'
'Wolfers, P'
_publ_section_title
;
Etude des la structure et des conditions de stabilite d'un nouvel
arseniure de fer: Fe12 As5
;
_journal_coden_ASTM MRBUAC
_journal_name_full 'Materials Research Bulletin'
_journal_page_first 473
_journal_page_last 480
_journal_paper_doi 10.1016/0025-5408(83)90139-3
_journal_volume 18
_journal_year 1983
_chemical_formula_analytical 'Fe10.3 Ru1.7 As5'
_chemical_formula_structural 'Fe10.77 Ru1.23 As5'
_chemical_formula_sum 'As5 Fe10.77 Ru1.23'
_chemical_name_systematic 'Iron ruthenium arsenide (10/2/5)'
_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 6.8234(5)
_cell_length_b 6.8234
_cell_length_c 16.364(2)
_cell_volume 659.8
_refine_ls_R_factor_all 0.039
_cod_original_sg_symbol_H-M 'R 3 H'
_cod_database_code 1007265
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
Fe1 Fe0 3 a 0. 0. 0.2355(3) 1. 0 d
Fe2 Fe0 3 a 0. 0. 0.4722(3) 1. 0 d
Fe3 Fe0 9 b 0.3334(5) 0.4305(4) 0.0204(2) 1. 0 d
Fe4 Fe0 3 a 0. 0. 0.8548(5) 0.67 0 d
Ru1 Ru0 3 a 0. 0. 0.8548(5) 0.33 0 d
Fe5 Fe0 9 b 0.0570(5) 0.4174(4) 0.2724(2) 0.85 0 d
Ru2 Ru0 9 b 0.0570(5) 0.4174(4) 0.2724(2) 0.15 0 d
Fe6 Fe0 9 b 0.7509(4) 0.7236(5) 0.1026(2) 0.85 0 d
Ru3 Ru0 9 b 0.7509(4) 0.7236(5) 0.1026(2) 0.15 0 d
As1 As0 3 a 0. 0. 0. 1. 0 d
As2 As0 3 a 0. 0. 0.7082(2) 1. 0 d
As3 As0 9 b 0.3144(2) 0.3332(3) 0.1874(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
Ru0 0.000
As0 0.000
|
1007266.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1007266
loop_
_publ_author_name
'Tordjman, I'
'Durif, A'
'Cavero-Ghersi, C'
_publ_section_title
;
Structure cristalline du trimetaphosphate de sodiumpotassium: N A K P3
O9
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2701
_journal_page_last 2704
_journal_paper_doi 10.1107/S0567740874007849
_journal_volume 30
_journal_year 1974
_chemical_formula_structural 'Na2 K (P3 O9)'
_chemical_formula_sum 'K Na2 O9 P3'
_chemical_name_systematic 'Disodium potassium cyclo-triphosphate'
_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 110.07(2)
_cell_angle_beta 104.69(2)
_cell_angle_gamma 86.68(2)
_cell_formula_units_Z 2
_cell_length_a 6.886(2)
_cell_length_b 9.494(3)
_cell_length_c 6.797(2)
_cell_volume 403.5
_refine_ls_R_factor_all 0.018
_cod_database_code 1007266
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 2 i 0.03083(8) 0.83467(5) 0.15703(8) 1. 0 d
Na1 Na1+ 2 i 0.42258(13) 0.83064(10) 0.76932(14) 1. 0 d
Na2 Na1+ 2 i 0.72064(14) 0.49042(10) 0.71917(15) 1. 0 d
P1 P5+ 2 i 0.24217(8) 0.47530(5) 0.75806(8) 1. 0 d
P2 P5+ 2 i 0.11632(7) 0.21607(5) 0.37491(8) 1. 0 d
P3 P5+ 2 i 0.45633(8) 0.19672(5) 0.71019(8) 1. 0 d
O1 O2- 2 i 0.36536(22) 0.54832(15) 0.66739(23) 1. 0 d
O2 O2- 2 i 0.14144(25) 0.56449(17) 0.92635(26) 1. 0 d
O3 O2- 2 i -0.07328(22) 0.12716(17) 0.26170(27) 1. 0 d
O4 O2- 2 i 0.23606(22) 0.25584(16) 0.24713(23) 1. 0 d
O5 O2- 2 i 0.50473(25) 0.10071(16) 0.84681(24) 1. 0 d
O6 O2- 2 i 0.07068(22) 0.36402(15) 0.56268(24) 1. 0 d
O7 O2- 2 i 0.37099(23) 0.35222(15) 0.84921(22) 1. 0 d
O8 O2- 2 i 0.25338(22) 0.12726(14) 0.52337(23) 1. 0 d
O9 O2- 2 i 0.60946(23) 0.23183(16) 0.61269(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
|
1008000.cif | #------------------------------------------------------------------------------
#$Date: 2025-01-17 12:57:22 +0200 (Fri, 17 Jan 2025) $
#$Revision: 297366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008000
loop_
_publ_author_name
'Levy, J. H.'
'Taylor, J. C.'
'Wilson, P. W.'
_publ_section_title
;
Structures of fluorides. IX. The orthorhombic form of molybdenum hexafluoride
;
_journal_coden_ASTM ACBCAR
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and Crystal
Chemistry
;
_journal_page_first 398
_journal_page_last 401
_journal_paper_doi 10.1107/S0567740875002890
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'Mo F6'
_chemical_formula_sum 'F6 Mo'
_chemical_name_systematic 'Molybdenum hexafluoride'
_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 9.559(9)
_cell_length_b 8.668(8)
_cell_length_c 5.015(5)
_cell_volume 415.5
_exptl_crystal_density_meas 3.27
_refine_ls_R_factor_all 0.11
_cod_database_code 1008000
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
Mo1 Mo6+ 4 c 0.1224(12) 0.25 0.1043(35) 1. 0 d
F1 F1- 4 c 0.0155(14) 0.25 -0.1978(30) 1. 0 d
F2 F1- 4 c 0.2559(17) 0.25 0.3744(71) 1. 0 d
F3 F1- 8 d 0.0221(11) 0.0993(11) 0.2446(20) 1. 0 d
F4 F1- 8 d 0.232(1) 0.1120(21) -0.0711(42) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-14T10:36:55+02:00
;
Updated bibliographic information. Updated the '_chemical_name_systematic'
data item value.
;
|
1008001.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008001
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure cristalline d'un tripolyphosphate acide mixte zinc-argent
nonahydrate: Zn~2~ Ag~0.62~ H~0.38~ P~3~ O~10~ (H~2~ O)~9~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2270
_journal_page_last 2274
_journal_paper_doi 10.1107/S0567740876007577
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'ZN2 AG0.62 H0.38 P3 O10 (H2 O)9'
_chemical_formula_sum 'Ag0.62 H18.38 O19 P3 Zn2'
_chemical_name_systematic
;
Zinc silver hydrogen triphosphate hydrate (2/.6/.4/1/9)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 101.08(1)
_cell_angle_beta 109.81(1)
_cell_angle_gamma 98.87(1)
_cell_formula_units_Z 2
_cell_length_a 10.473(4)
_cell_length_b 10.683(5)
_cell_length_c 8.629(3)
_cell_volume 865.9
_refine_ls_R_factor_all 0.041
_cod_original_formula_sum 'H18.38 Ag.62 O19 P3 Zn2'
_cod_database_code 1008001
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
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 1 h 0.5 0.5 0.5 1. 0 d
Zn3 Zn2+ 2 i 0.49618(3) 0.04802(3) 0.76801(4) 1. 0 d
Ag1 Ag1+ 2 i 0.02347(6) 0.14238(5) 0.41954(7) 0.62 0 d
P1 P5+ 2 i 0.28901(7) 0.06500(6) 0.96031(9) 1. 0 d
P2 P5+ 2 i 0.28297(7) 0.22409(6) 0.27121(9) 1. 0 d
P3 P5+ 2 i 0.54975(7) 0.20593(6) 0.50696(8) 1. 0 d
O1 O2- 2 i 0.1318(2) 0.0281(2) 0.8766(3) 1. 0 d
O2 O2- 2 i 0.3581(2) 0.1101(2) 0.8459(3) 1. 0 d
O3 O2- 2 i 0.6536(2) 0.0404(2) 0.9625(3) 1. 0 d
O4 O2- 2 i 0.3341(2) 0.1964(2) 0.1159(3) 1. 0 d
O5 O2- 2 i 0.1374(2) 0.1459(2) 0.2189(3) 1. 0 d
O6 O2- 2 i 0.3115(2) 0.3688(2) 0.3377(3) 1. 0 d
O7 O2- 2 i 0.3803(2) 0.1636(2) 0.4084(3) 1. 0 d
O8 O2- 2 i 0.6042(2) 0.1185(2) 0.3961(3) 1. 0 d
O9 O2- 2 i 0.5762(2) 0.1765(2) 0.6774(3) 1. 0 d
O10 O2- 2 i 0.5999(2) 0.3489(2) 0.5243(3) 1. 0 d
O11 O2- 2 i 0.9045(2) 0.1471(2) 0.8992(3) 1. 2 d
O12 O2- 2 i 0.4445(2) 0.4848(2) 0.7154(3) 1. 2 d
O13 O2- 2 i 0.2179(3) 0.2796(3) 0.6786(4) 1. 2 d
O14 O2- 2 i 0.9180(5) 0.3233(5) 0.3853(6) 1. 2 d
O15 O2- 2 i 0.8724(3) 0.0610(3) 0.5479(3) 1. 2 d
O16 O2- 2 i 0.6914(4) 0.4345(3) 0.9201(4) 1. 2 d
O17 O2- 2 i 0.6609(4) 0.3106(3) 0.1590(5) 1. 2 d
O18 O2- 2 i 0.0716(3) 0.3656(3) 0.8927(4) 1. 2 d
O19 O2- 2 i 0.9066(4) 0.4842(5) 0.6707(6) 1. 2 d
H1 H1+ 2 i -1. -1. -1. 18.38 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Ag1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008002.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008002
loop_
_publ_author_name
'Collomb, A'
'Gondrand, M'
'Lehmann, M'
'Capponi, J J'
'Joubert, J C'
_publ_section_title
;
Etude par diffractions X et neutronique d'un monocristal de U Cr~2~
O~6~ obtenu par synthese hydrothermale sous tres haute pression.
Determination des structures cristallographique et magnetique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 41
_journal_page_last 48
_journal_paper_doi 10.1016/0022-4596(76)90005-0
_journal_volume 16
_journal_year 1976
_chemical_formula_structural 'U CR2 O6'
_chemical_formula_sum 'Cr2 O6 U'
_chemical_name_systematic 'DICHROMIUM URANIUM(VI) OXIDE'
_space_group_IT_number 162
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 162
_symmetry_space_group_name_Hall '-P 3 2'
_symmetry_space_group_name_H-M 'P -3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.990(1)
_cell_length_b 4.990(1)
_cell_length_c 4.622(1)
_cell_volume 99.7
_refine_ls_R_factor_all 0.033
_cod_database_code 1008002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
x,x-y,-z
y-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
U1 U6+ 1 a 0. 0. 0. 1. 0 d
Cr1 Cr3+ 2 d 0.3333 0.6667 0.5 1. 0 d
O1 O2- 6 k 0.341(1) 0. 0.2664(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Cr3+ 3.000
O2- -2.000
|
1008003.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008003
loop_
_publ_author_name
'Collomb, A'
'Gondrand, M'
'Lehmann, M'
'Capponi, J J'
'Joubert, J C'
_publ_section_title
;
Etude par diffractions X et neutronique d'un monocristal de Cr~2~ O~6~
U obtenu par synthese hydrothermale sous tres haute pression.
Determination des structures cristallographique et magnetique
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 41
_journal_page_last 48
_journal_paper_doi 10.1016/0022-4596(76)90005-0
_journal_volume 16
_journal_year 1976
_chemical_formula_structural 'U CR2 O6'
_chemical_formula_sum 'Cr2 O6 U'
_chemical_name_systematic 'DICHROMIUM URANIUM(VI) OXIDE'
_space_group_IT_number 162
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 162
_symmetry_space_group_name_Hall '-P 3 2'
_symmetry_space_group_name_H-M 'P -3 1 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 4.990(1)
_cell_length_b 4.990(1)
_cell_length_c 4.622(1)
_cell_volume 99.7
_refine_ls_R_factor_all 0.029
_cod_database_code 1008003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
-x,y-x,z
x-y,-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
x,x-y,-z
y-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
U1 U6+ 1 a 0. 0. 0. 1. 0 d
Cr1 Cr3+ 2 d 0.3333 0.6667 0.5 1. 0 d
O1 O2- 6 k 0.3405(3) 0. 0.2647(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
Cr3+ 3.000
O2- -2.000
|
1008004.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008004
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Wilson, P W'
_publ_section_title
;
Structure of fluorides. Part XII. single-crystal neutron diffraction
study of uranium hexafluoride at 293 K
;
_journal_coden_ASTM JCDTBI
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic
Chemistry (1972-)
;
_journal_page_first 219
_journal_page_last 224
_journal_volume 1976
_journal_year 1976
_chemical_formula_structural 'U F6'
_chemical_formula_sum 'F6 U'
_chemical_name_systematic 'URANIUM(VI) FLUORIDE'
_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 9.900(2)
_cell_length_b 8.962(2)
_cell_length_c 5.207(2)
_cell_volume 462.0
_refine_ls_R_factor_all 0.09
_cod_database_code 1008004
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
U1 U6+ 4 c 0.1295(2) 0.25 0.0799(4) 1. 0 d
F1 F1- 4 c 0.0126(4) 0.25 -0.2289(7) 1. 0 d
F2 F1- 4 c 0.2471(4) 0.25 0.3895(7) 1. 0 d
F3 F1- 8 d 0.0143(3) 0.0947(4) 0.2378(5) 1. 0 d
F4 F1- 8 d 0.2443(3) 0.0937(4) -0.0760(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U6+ 6.000
F1- -1.000
|
1008005.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008005
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du tripolyphosphate acide de zinc hexahydrate,
Zn~2~ H P~3~ O~10~ (H~2~ O)~6~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1670
_journal_page_last 1673
_journal_paper_doi 10.1107/S0567740876006213
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'ZN2 H P3 O10 (H2 O)6'
_chemical_formula_sum 'H13 O16 P3 Zn2'
_chemical_name_systematic 'DIZINC HYDROGENTRIPHOSPHATE HEXAHYDRATE'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 114.51(1)
_cell_angle_beta 103.21(1)
_cell_angle_gamma 74.31(1)
_cell_formula_units_Z 2
_cell_length_a 10.714(8)
_cell_length_b 10.658(8)
_cell_length_c 8.391(5)
_cell_volume 831.9
_refine_ls_R_factor_all 0.06
_cod_database_code 1008005
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
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 1 e 0.5 0.5 0. 1. 0 d
Zn3 Zn2+ 2 i 0.04808(8) 0.51380(8) 0.28237(10) 1. 0 d
P1 P5+ 2 i 0.7939(2) 0.5531(2) 0.0242(2) 1. 0 d
P2 P5+ 2 i 0.7723(2) 0.2789(2) -0.0002(2) 1. 0 d
P3 P5+ 2 i 0.9345(2) 0.2809(2) 0.3307(2) 1. 0 d
O1 O2- 2 i 0.8849(5) 0.6077(6) 0.1924(7) 1. 0 d
O2 O2- 2 i 0.6528(5) 0.6010(5) 0.0533(7) 1. 0 d
O3 O2- 2 i 0.1793(5) 0.4185(6) 0.1245(7) 1. 0 d
O4 O2- 2 i 0.8335(5) 0.3831(5) 0.9602(7) 1. 0 d
O5 O2- 2 i 0.8455(5) 0.1350(5) 0.9105(7) 1. 0 d
O6 O2- 2 i 0.6280(5) 0.3076(6) 0.9570(7) 1. 0 d
O7 O2- 2 i 0.8037(5) 0.3261(5) 0.2088(6) 1. 0 d
O8 O2- 2 i 0.0367(5) 0.3535(5) 0.3287(7) 1. 0 d
O9 O2- 2 i 0.8898(5) 0.3364(5) 0.5111(6) 1. 0 d
O10 O2- 2 i 0.9740(5) 0.1245(5) 0.2564(6) 1. 0 d
O11 O2- 2 i 0.4812(6) 0.4658(7) 0.7270(8) 1. 0 d
O12 O2- 2 i 0.1395(6) 0.1122(6) -0.0088(9) 1. 0 d
O13 O2- 2 i 0.3109(10) 0.2932(14) 0.4675(19) 1. 0 d
O14 O2- 2 i 0.0069(8) 0.1009(7) 0.6408(9) 1. 0 d
O15 O2- 2 i 0.6598(9) 0.2623(10) 0.5150(12) 1. 0 d
O16 O2- 2 i 0.4720(6) 0.2630(8) 0.2025(9) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 13. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008006.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008006
loop_
_publ_author_name
'Vincent, H'
'Bertaut, E'
_publ_section_title
;
Polyhedral deformations in olivine-type compounds and the crystal
structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1749
_journal_page_last 1755
_journal_paper_doi 10.1107/S056774087600633X
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'FE2 SI S4'
_chemical_formula_sum 'Fe2 S4 Si'
_chemical_name_systematic 'IRON TETRATHIOSILICATE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.407(2)
_cell_length_b 7.198(1)
_cell_length_c 5.812(1)
_cell_volume 519.0
_refine_ls_R_factor_all 0.032
_cod_database_code 1008006
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
S1 S2- 4 c 0.4079 0.25 0.7284 1. 0 d
S2 S2- 4 c 0.5692 0.25 0.2383 1. 0 d
S3 S2- 8 d 0.3335 0.0173 0.2487 1. 0 d
Si1 Si4+ 4 c 0.4111 0.25 0.0916 1. 0 d
Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 4 c 0.2299 0.25 0.5098 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
Si4+ 4.000
Fe2+ 2.000
|
1008007.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008007
loop_
_publ_author_name
'Vincent, H'
'Bertaut, E'
_publ_section_title
;
Polyhedral deformations in olivine-type compounds and the crystal
structure of Fe~2~ Si S~4~ and Fe~2~ Ge S~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1749
_journal_page_last 1755
_journal_paper_doi 10.1107/S056774087600633X
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'FE2 GE S4'
_chemical_formula_sum 'Fe2 Ge S4'
_chemical_name_systematic 'IRON TETRATHIOGERMANATE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.467(2)
_cell_length_b 7.213(1)
_cell_length_c 5.902(1)
_cell_volume 530.7
_refine_ls_R_factor_all 0.044
_cod_database_code 1008007
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
S1 0.0084(9) 0. 0.0005(8) 0.0093(9) 0. 0.0073(9)
S2 0.0060(8) 0. 0.0002(8) 0.0108(9) 0. 0.0098(9)
S3 0.0092(6) -0.0021(5) 0.0002(5) 0.0097(6) -0.0020(6) 0.0089(6)
Ge1 0.0062(4) 0. 0.0003(4) 0.0079(4) 0. 0.0058(4)
Fe1 0.0092(6) 0.0012(50) .0000(5) 0.0097(6) -0.0005(6) 0.0092(6)
Fe2 0.0069(6) 0. -0.0003(5) 0.0105(6) 0. 0.0103(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
S1 S2- 4 c 0.4076(2) 0.25 0.7113(3) 1. 0 d
S2 S2- 4 c 0.5729(1) 0.25 0.2441(3) 1. 0 d
S3 S2- 8 d 0.3325(1) 0.0099(5) 0.2520(2) 1. 0 d
Ge1 Ge4+ 4 c 0.4110(2) 0.25 0.0832(4) 1. 0 d
Fe1 Fe2+ 4 a 0. 0. 0. 1. 0 d
Fe2 Fe2+ 4 c 0.2294(1) 0.25 0.5067(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
Ge4+ 4.000
Fe2+ 2.000
|
1008008.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008008
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Tordjman, I'
'Guitel, J C'
_publ_section_title
;
Structures cristallines des polyphosphates de cadmium-lithium et de
mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2953
_journal_page_last 2956
_journal_paper_doi 10.1107/S0567740876009357
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'HG LI2 (P O3)4'
_chemical_formula_sum 'Hg Li2 O12 P4'
_chemical_name_systematic 'DILITHIUM MERCURY CATENA-PHOSPHATE'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 92.01
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.525(2)
_cell_length_b 9.989(3)
_cell_length_c 9.461(2)
_cell_volume 899.6
_refine_ls_R_factor_all 0.036
_cod_database_code 1008008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hg1 Hg2+ 4 e 0.51198(3) 0.30962(4) 0.25329(5) 1. 0 d
P1 P5+ 4 e 0.2275(2) 0.4653(2) 0.2366(3) 1. 0 d
P2 P5+ 4 e 0.2996(2) 0.1012(2) 0.4940(3) 1. 0 d
P3 P5+ 4 e 0.3027(2) 0.9024(2) 0.2674(3) 1. 0 d
P4 P5+ 4 e 0.2944(2) 0.1068(2) 0.0359(3) 1. 0 d
O1 O2- 4 e 0.1818(7) 0.3270(7) 0.2636(9) 1. 0 d
O2 O2- 4 e 0.3828(7) 0.4860(7) 0.2415(9) 1. 0 d
O3 O2- 4 e 0.1580(7) 0.5636(7) 0.3439(8) 1. 0 d
O4 O2- 4 e 0.1588(7) 0.5144(9) 0.0930(9) 1. 0 d
O5 O2- 4 e 0.1454(7) 0.1146(7) 0.4778(8) 1. 0 d
O6 O2- 4 e 0.3947(7) 0.2137(7) 0.4612(8) 1. 0 d
O7 O2- 4 e 0.8490(7) 0.5320(8) 0.4178(8) 1. 0 d
O8 O2- 4 e 0.1485(6) 0.8861(7) 0.2567(8) 1. 0 d
O9 O2- 4 e 0.3947(7) 0.7843(7) 0.2469(9) 1. 0 d
O10 O2- 4 e 0.8518(7) 0.4781(8) 0.1683(8) 1. 0 d
O11 O2- 4 e 0.1391(7) 0.1167(8) 0.0375(8) 1. 0 d
O12 O2- 4 e 0.3822(8) 0.2290(7) 0.0342(8) 1. 0 d
Li1 Li1+ 4 e 0.004(2) 0.832(2) 0.390(2) 1. 0 d
Li2 Li1+ 4 e 0.005(2) 0.827(2) 0.104(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1008009.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008009
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Tordjman, I'
'Guitel, J C'
_publ_section_title
;
Structures cristallines des polyphosphates de cadmium-lithium et de
mercure-lithium Cd Li~2~ (P O~3~)~4~ et Hg Li~2~ (P O~3~)~4~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2953
_journal_page_last 2956
_journal_paper_doi 10.1107/S0567740876009357
_journal_volume 32
_journal_year 1976
_chemical_formula_structural 'CD LI2 (P O3)4'
_chemical_formula_sum 'Cd Li2 O12 P4'
_chemical_name_systematic 'DILITHIUM CADMIUM CATENA-PHOSPHATE'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2n'
_symmetry_space_group_name_H-M 'P n a m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.495(3)
_cell_length_b 10.15(1)
_cell_length_c 9.375(3)
_cell_volume 903.5
_refine_ls_R_factor_all 0.07
_cod_database_code 1008009
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
Cd1 Cd2+ 4 c 0.5136(6) 0.3058 0.25 1. 0 d
P1 P5+ 4 c 0.226(2) 0.487(1) 0.25 1. 0 d
P2 P5+ 8 d 0.294(1) 0.110(1) 0.468(1) 1. 0 d
P3 P5+ 4 c 0.304(2) 0.898(1) 0.25 1. 0 d
O1 O2- 4 c 0.143(6) 0.354(4) 0.25 1. 0 d
O2 O2- 4 c 0.391(5) 0.494(4) 0.25 1. 0 d
O3 O2- 8 d 0.166(3) 0.576(2) 0.375(2) 1. 0 d
O4 O2- 8 d 0.850(3) 0.506(3) 0.382(2) 1. 0 d
O5 O2- 8 d 0.146(3) 0.121(2) 0.449(2) 1. 0 d
O6 O2- 8 d 0.385(3) 0.229(2) 0.439(2) 1. 0 d
O7 O2- 4 c 0.155(5) 0.884(4) 0.25 1. 0 d
O8 O2- 4 c 0.392(5) 0.778(5) 0.25 1. 0 d
Li1 Li1+ 8 d 0.008(10) 0.836(4) 0.386(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
|
1008010.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008010
loop_
_publ_author_name
'Brown, G M'
'Noe-Spirlet, M R'
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~
O~40~), the true structure of Keggin's 'pentahydrate' from single
crystal X-ray and neutron diffraction data
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1038
_journal_page_last 1046
_journal_paper_doi 10.1107/S0567740877005330
_journal_volume 33
_journal_year 1977
_chemical_formula_structural '(H5 O2)3 P W12 O40'
_chemical_formula_sum 'H15 O46 P W12'
_chemical_name_systematic 'Aquaoxonium dodecatungstophosphate'
_space_group_IT_number 224
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M 'P n -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.506(5)
_cell_length_b 12.506(5)
_cell_length_c 12.506(5)
_cell_volume 1955.9
_exptl_crystal_density_meas 5.53
_refine_ls_R_factor_all 0.046
_cod_original_sg_symbol_H-M 'P n -3 m Z'
_cod_database_code 1008010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2-y,z
x,z,y
x,1/2-z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2-z,y
y,z,x
1/2-y,1/2-z,x
y,1/2-z,1/2-x
1/2-y,z,1/2-x
z,y,x
1/2-z,1/2-y,x
z,1/2-y,1/2-x
1/2-z,y,1/2-x
z,x,y
1/2-z,x,1/2-y
1/2-z,1/2-x,y
z,1/2-x,1/2-y
y,x,z
1/2-y,x,1/2-z
1/2-y,1/2-x,z
y,1/2-x,1/2-z
-x,-y,-z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2+y,-z
-x,-z,-y
-x,1/2+z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2+z,-y
-y,-z,-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2+y,-z,1/2+x
-z,-y,-x
1/2+z,1/2+y,-x
-z,1/2+y,1/2+x
1/2+z,-y,1/2+x
-z,-x,-y
1/2+z,-x,1/2+y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
-y,-x,-z
1/2+y,-x,1/2+z
1/2+y,1/2+x,-z
-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
P1 0.0115(4) 0. 0. 0.0115(4) 0. 0.0115(4)
W1 0.0207(3) -0.0002(2) -0.0002(2) 0.0173(2) -0.0058(3) 0.0173(2)
O1 0.0155(2) -0.001(2) -0.001(2) 0.0155(2) -0.001(2) 0.0155(2)
O2 0.0228(2) -0.0023(2) 0.0009(2) 0.0228(2) -0.0009(2) 0.0189(3)
O3 0.0249(2) 0.0004(2) -0.0036(2) 0.0249(2) -0.0036(2) 0.0178(3)
O4 0.0375(4) 0.0013(2) 0.0013(2) 0.0285(2) -0.0149(3) 0.0285(2)
O5 0.0844(17) 0. -0.0008(9) 0.0337(9) 0. 0.0232(9)
H1 0.0678(17) 0.0014(11) 0.001(1) 0.0511(15) -0.0081(11) 0.0385(11)
H2 0.0449(18) 0. 0. 0.0442(11) 0. 0.0442(11)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 2 a 0.75 0.75 0.75 1. 0 d
W1 W6+ 24 k 0.75822(7) 0.95688(4) 0.95688(4) 1. 0 d
O1 O2- 8 e 0.82273(5) 0.82273(5) 0.82273(5) 1. 0 d
O2 O2- 24 k 0.65683(4) 0.84317 0.99316(6) 1. 0 d
O3 O2- 24 k 0.87155(4) 0.87155(4) 0.02447(6) 1. 0 d
O4 O2- 24 k 0.73276(8) 0.05441(5) 0.05441(5) 1. 0 d
O5 O2- 24 h 0.75 0.15248(19) 0.25 0.5 0 d
H1 H1+ 48 l 0.74525(24) 0.11259(25) 0.18288(23) 0.5 0 d
H2 H1+ 6 d 0.75 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1008011.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008011
loop_
_publ_author_name
'Brown, G M'
'Noe-Spirlet, M R'
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~
O~40~), the true structure of Keggin's 'pentahydrate' from single
crystal X-ray and neutron diffraction data
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1038
_journal_page_last 1046
_journal_paper_doi 10.1107/S0567740877005330
_journal_volume 33
_journal_year 1977
_chemical_formula_structural '(H5 O2)3 P W12 O40'
_chemical_formula_sum 'H15 O46 P W12'
_chemical_name_systematic 'Aquaoxonium dodecatungstophosphate'
_space_group_IT_number 224
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M 'P n -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 12.506(5)
_cell_length_b 12.506(5)
_cell_length_c 12.506(5)
_cell_volume 1955.9
_exptl_crystal_density_meas 5.53
_refine_ls_R_factor_all 0.059
_cod_original_sg_symbol_H-M 'P n -3 m Z'
_cod_database_code 1008011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2-y,z
x,z,y
x,1/2-z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2-z,y
y,z,x
1/2-y,1/2-z,x
y,1/2-z,1/2-x
1/2-y,z,1/2-x
z,y,x
1/2-z,1/2-y,x
z,1/2-y,1/2-x
1/2-z,y,1/2-x
z,x,y
1/2-z,x,1/2-y
1/2-z,1/2-x,y
z,1/2-x,1/2-y
y,x,z
1/2-y,x,1/2-z
1/2-y,1/2-x,z
y,1/2-x,1/2-z
-x,-y,-z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2+y,-z
-x,-z,-y
-x,1/2+z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2+z,-y
-y,-z,-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2+y,-z,1/2+x
-z,-y,-x
1/2+z,1/2+y,-x
-z,1/2+y,1/2+x
1/2+z,-y,1/2+x
-z,-x,-y
1/2+z,-x,1/2+y
1/2+z,1/2+x,-y
-z,1/2+x,1/2+y
-y,-x,-z
1/2+y,-x,1/2+z
1/2+y,1/2+x,-z
-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
P1 0.0137(19) 0. 0. 0.0137(19) 0. 0.0137(19)
W1 0.02(3) .000(2) .000(2) 0.017(2) -0.0058(3) 0.017(2)
O1 0.018(31) -0.0013(35) -0.0013(35) 0.018(31) -0.0013(35) 0.018(31)
O2 0.0163(26) -0.006(45) 0.0003(34) 0.0163(26) -0.0003(25) 0.0192(25)
O3 0.0199(27) 0.0047(35) -0.0087(27) 0.0199(27) -0.0087(27) 0.0175(45)
O4 0.0327(56) -0.0015(29) -0.0015(29) 0.0315(33) -0.0158(44) 0.0315(33)
O5 0.12(257) 0. -0.0124(121) 0.0552(146) 0. 0.0371(134)
H1 0.0708 0. 0. 0.0708 0. 0.0708
H2 0.0552 0. 0. 0.0552 0. 0.0552
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
P1 P5+ 2 a 0.75 0.75 0.75 1. 0 d
W1 W6+ 24 k 0.75821(4) 0.95680(3) 0.95680(3) 1. 0 d
O1 O2- 8 e 0.82252(69) 0.82252(69) 0.82252(69) 1. 0 d
O2 O2- 24 k 0.65617(47) 0.84383(47) 0.99326(67) 1. 0 d
O3 O2- 24 k 0.87223(48) 0.87223(48) 0.02398(68) 1. 0 d
O4 O2- 24 k 0.73311(48) 0.05452(48) 0.05452(69) 1. 0 d
O5 O2- 24 h 0.75 0.15472(19) 0.25 0.5 2 d
H1 H1+ 48 l 0.74503 0.10148 0.191 0.5 0 d
H2 H1+ 6 d 0.75 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
P5+ 5.000
W6+ 6.000
O2- -2.000
H1+ 1.000
|
1008012.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008012
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure cristalline du tripolyphosphate mixte zinc-sodium nonahydrate
: Zn~2~ Na P~3~ O~10~ . 9 H~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1427
_journal_page_last 1431
_journal_paper_doi 10.1107/S0567740877006220
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'NA ZN2 P3 O10 (H2 O)9'
_chemical_formula_sum 'H18 Na O19 P3 Zn2'
_chemical_name_systematic 'SODIUM DIZINC TRIPHOSPHATE NONAHYDRATE'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 101.14(2)
_cell_angle_beta 109.85(2)
_cell_angle_gamma 99.03(2)
_cell_formula_units_Z 2
_cell_length_a 10.454(5)
_cell_length_b 10.675(5)
_cell_length_c 8.629(4)
_cell_volume 862.5
_refine_ls_R_factor_all 0.041
_cod_database_code 1008012
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
Zn1 Zn2+ 1 a 0. 0. 0. 1. 0 d
Zn2 Zn2+ 1 h 0.5 0.5 0.5 1. 0 d
Zn3 Zn2+ 2 i 0.49603(7) 0.04736(6) 0.76744(8) 1. 0 d
Na1 Na1+ 2 i 0.0230(3) 0.1316(2) 0.4086(3) 1. 0 d
P1 P5+ 2 i 0.2888(1) 0.0637(1) 0.9589(2) 1. 0 d
P2 P5+ 2 i 0.2835(1) 0.2238(1) 0.2698(2) 1. 0 d
P3 P5+ 2 i 0.5504(1) 0.2062(1) 0.5070(2) 1. 0 d
O1 O2- 2 i 0.1324(4) 0.0256(4) 0.8756(5) 1. 0 d
O2 O2- 2 i 0.3571(4) 0.1081(4) 0.8443(5) 1. 0 d
O3 O2- 2 i 0.6531(4) 0.0407(4) 0.9635(5) 1. 0 d
O4 O2- 2 i 0.3330(4) 0.1954(4) 0.1140(4) 1. 0 d
O5 O2- 2 i 0.1382(4) 0.1463(4) 0.2190(5) 1. 0 d
O6 O2- 2 i 0.3129(4) 0.3683(4) 0.3363(5) 1. 0 d
O7 O2- 2 i 0.3811(4) 0.1625(4) 0.4062(5) 1. 0 d
O8 O2- 2 i 0.6055(4) 0.1190(4) 0.3977(5) 1. 0 d
O9 O2- 2 i 0.5751(4) 0.1773(4) 0.6770(5) 1. 0 d
O10 O2- 2 i 0.6005(4) 0.3491(4) 0.5253(5) 1. 0 d
O11 O2- 2 i 0.9042(4) 0.1468(4) 0.8976(5) 1. 2 d
O12 O2- 2 i 0.4417(4) 0.4842(4) 0.7136(5) 1. 2 d
O13 O2- 2 i 0.2127(5) 0.2725(4) 0.6698(6) 1. 2 d
O14 O2- 2 i 0.9263(7) 0.3148(6) 0.3783(9) 1. 2 d
O15 O2- 2 i 0.8761(5) 0.0602(5) 0.5070(6) 1. 2 d
O16 O2- 2 i 0.6880(6) 0.4341(6) 0.9195(6) 1. 2 d
O17 O2- 2 i 0.6613(6) 0.3112(5) 0.1599(8) 1. 2 d
O18 O2- 2 i 0.0734(6) 0.3634(5) 0.8890(7) 1. 2 d
O19 O2- 2 i 0.9047(6) 0.4791(7) 0.6674(8) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
Na1+ 1.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008013.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008013
loop_
_publ_author_name
'Averbuch, M T'
'Guitel, J C'
_publ_section_title
;
Un tripolyphosphate acide de fer Fe H~2~ P~3~ O~10~ . H~2~ O
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1613
_journal_page_last 1615
_journal_paper_doi 10.1107/S0567740877006669
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'FE H2 P3 O10 (H2 O)'
_chemical_formula_sum 'Fe H4 O11 P3'
_chemical_name_systematic 'IRON(III) DIHYDROGENTRIPHOSPHATE HYDRATE'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 112.10(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.076(9)
_cell_length_b 8.443(7)
_cell_length_c 9.352(7)
_cell_volume 883.5
_refine_ls_R_factor_all 0.043
_cod_original_formula_sum 'H4 Fe O11 P3'
_cod_database_code 1008013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 4 c 0.25 0.25 0. 1. 0 d
P1 P5+ 8 f 0.2905(1) 0.5667(1) 0.2060(1) 1. 0 d
P2 P5+ 4 e 0.5 0.3753(2) 0.25 1. 0 d
O1 O2- 8 f 0.4182(3) 0.4875(4) 0.3034(4) 1. 0 d
O2 O2- 8 f 0.2120(3) 0.4425(4) 0.0973(4) 1. 0 d
O3 O2- 8 f 0.3205(3) 0.7042(4) 0.1241(4) 1. 0 d
O4 O2- 8 f 0.2411(3) 0.6144(4) 0.3240(4) 1. 0 d
O5 O2- 8 f 0.4265(3) 0.2827(4) 0.1103(4) 1. 0 d
O6 O2- 4 e 0. 0.443(1) 0.25 1. 2 d
H1 H1+ 8 f -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008014.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008014
loop_
_publ_author_name
'Arnaud, Y'
'Guidot, J'
_publ_section_title
;
Structure cristalline de l'oxyde mixte de molybdene-tellure: Mo~5~ Te
O~16~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2151
_journal_page_last 2155
_journal_paper_doi 10.1107/S0567740877007936
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'Mo5 Te O16'
_chemical_formula_sum 'Mo5 O16 Te'
_chemical_name_systematic 'Molybdenum tellurium oxide (5/1/16)'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 90.85(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.038(2)
_cell_length_b 14.431(2)
_cell_length_c 8.1617(6)
_cell_volume 1182.2
_refine_ls_R_factor_all 0.032
_cod_database_code 1008014
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
Te1 Te2+ 4 e 0.01691(11) 0.33611(7) 0.21163(11) 1. 0 d
Mo1 Mo6+ 4 e -0.00046(14) 0.10839(9) 0.24639(16) 1. 0 d
Mo2 Mo6+ 4 e 0.67063(14) 0.25122(9) 0.27971(16) 1. 0 d
Mo3 Mo6+ 4 e 0.31418(13) 0.25182(9) 0.19297(14) 1. 0 d
Mo4 Mo6+ 4 e 0.32670(12) 0.00090(9) 0.29939(14) 1. 0 d
Mo5 Mo6+ 4 e 0.68080(15) -0.00133(8) 0.19891(15) 1. 0 d
O1 O2- 4 e 0.1162(7) 0.2318(4) 0.2330(8) 1. 0 d
O2 O2- 4 e 0.8694(5) 0.2263(5) 0.2295(8) 1. 0 d
O3 O2- 4 e -0.0098(8) 0.3409(6) -0.0101(8) 1. 0 d
O4 O2- 4 e 0.7455(7) 0.3737(5) 0.2298(8) 1. 0 d
O5 O2- 4 e 0.8595(6) 0.0334(5) 0.2856(8) 1. 0 d
O6 O2- 4 e 0.6744(7) 0.2474(5) -0.0128(7) 1. 0 d
O7 O2- 4 e 0.1326(7) 0.0328(5) 0.3048(8) 1. 0 d
O8 O2- 4 e 0.0092(10) 0.1031(6) 0.0398(8) 1. 0 d
O9 O2- 4 e 0.4951(7) 0.2792(4) 0.2355(8) 1. 0 d
O10 O2- 4 e 0.5007(7) 0.4738(4) 0.2850(8) 1. 0 d
O11 O2- 4 e 0.6440(7) 0.1254(5) 0.2369(8) 1. 0 d
O12 O2- 4 e 0.3477(7) 0.1269(4) 0.2437(8) 1. 0 d
O13 O2- 4 e 0.2890(8) -0.0003(5) 0.0068(8) 1. 0 d
O14 O2- 4 e 0.2620(7) 0.3772(4) 0.2401(8) 1. 0 d
O15 O2- 4 e 0.3539(8) 0.4989(5) 0.0040(8) 1. 0 d
O16 O2- 4 e 0.3129(8) 0.2519(5) 0.4845(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Te2+ 2.000
Mo6+ 6.000
O2- -2.000
|
1008015.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008015
loop_
_publ_author_name
'Eddine, M N'
'Bertaut, E F'
'Maunaye, M'
_publ_section_title
;
Structure cristallographique de Mn~2~ N~0.86~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2696
_journal_page_last 2698
_journal_paper_doi 10.1107/S0567740877009261
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'MN2 N0.86'
_chemical_formula_sum 'Mn2 N0.86'
_chemical_name_systematic 'MANGANESE NITRIDE (2/0.9)'
_space_group_IT_number 182
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 182
_symmetry_space_group_name_Hall 'P 6c 2c'
_symmetry_space_group_name_H-M 'P 63 2 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 4.8551
_cell_length_b 4.8551
_cell_length_c 4.5326
_cell_volume 92.5
_cod_original_formula_sum 'Mn2 N.86'
_cod_database_code 1008015
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,1/2+z
y,y-x,1/2+z
x-y,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
Mn1 Mn0 6 g 0.3333 0. 0. 1. 0 d
N1 N0 2 b 0. 0. 0.25 0.43 0 d
N2 N0 2 c 0.3333 0.6667 0.25 0.74 0 d
N3 N0 2 d 0.3333 0.6667 0.75 0.12 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn0 0.000
N0 0.000
|
1008016.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008016
loop_
_publ_author_name
'Nasr Eddine, M'
'Bertaut, E F'
'Roubin, M'
'Paris, J'
_publ_section_title
;
Etude cristallographique de Cr~1-x~ V~x~ N a basse temperature
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3010
_journal_page_last 3013
_journal_paper_doi 10.1107/S0567740877010164
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CR0.9375 V0.0625 N'
_chemical_formula_sum 'Cr0.9375 N V0.0625'
_chemical_name_systematic 'Chromium vanadium nitride (0.9/0.1/1)'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2bc'
_symmetry_space_group_name_H-M 'P n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 2.8831
_cell_length_b 2.9638
_cell_length_c 4.1342
_cell_volume 35.3
_cod_original_sg_symbol_H-M 'P n m m Z'
_cod_original_formula_sum 'Cr.9375 N V.0625'
_cod_database_code 1008016
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 2 a 0.24 0.25 0.25 0.9375 0 d
V1 V3+ 2 a 0.24 0.25 0.25 0.0625 0 d
N1 N3- 2 b 0.26 0.25 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
V3+ 3.000
N3- -3.000
|
1008017.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008017
loop_
_publ_author_name
'Nasr Eddine, M'
'Bertaut, E F'
'Roubin, M'
'Paris, J'
_publ_section_title
;
Etude cristallographique de Cr~1-x~ V~x~ N a basse temperature
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3010
_journal_page_last 3013
_journal_paper_doi 10.1107/S0567740877010164
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CR0.875 V0.125 N'
_chemical_formula_sum 'Cr0.875 N V0.125'
_chemical_name_systematic 'Chromium vanadium nitride (0.9/0.1/1)'
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2bc'
_symmetry_space_group_name_H-M 'P n m m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 2.884
_cell_length_b 2.962
_cell_length_c 4.1314
_cell_volume 35.3
_cod_original_sg_symbol_H-M 'P n m m Z'
_cod_original_formula_sum 'Cr.875 N V.125'
_cod_database_code 1008017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-x,1/2+y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr3+ 2 a 0.24 0.25 0.25 0.875 0 d
V1 V3+ 2 a 0.24 0.25 0.25 0.125 0 d
N1 N3- 2 b 0.26 0.25 0.75 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr3+ 3.000
V3+ 3.000
N3- -3.000
|
1008018.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-24 15:38:56 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008018
loop_
_publ_author_name
'Tranqui, D.'
'Boyer, P.'
'Laugier, J.'
'Vulliet, P.'
_publ_section_title
;
Structure cristalline du tetrakisoxalatohafniate de potassium
pentahydrate K~4~ Hf (C~2~ O~4~)~4~ (H~2~ O)~5~
;
_journal_coden_ASTM ACBCAR
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography
and Crystal Chemistry
;
_journal_page_first 3126
_journal_page_last 3133
_journal_paper_doi 10.1107/S0567740877010395
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'K4 Hf (C2 O4)4 (H2 O)5'
_chemical_formula_sum 'C8 H10 Hf K4 O21'
_chemical_name_systematic
;
Potassium tetrakis(oxalato)hafnate pentahydrate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 94.27(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.640(5)
_cell_length_b 12.350(6)
_cell_length_c 15.940(6)
_cell_volume 2088.8
_refine_ls_R_factor_all 0.024
_cod_database_code 1008018
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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hf1 Hf4+ 4 e 0.76273(2) 0.34876(2) 0.17271(2) 1. 0 d
K1 K1+ 4 e 0.12726(14) 0.34486(20) 0.24721(10) 1. 0 d
K2 K1+ 4 e 0.01702(17) 0.22821(16) 0.51150(11) 1. 0 d
K3 K1+ 4 e 0.50892(16) 0.06103(16) 0.30899(11) 1. 0 d
K4 K1+ 4 e 0.39160(17) 0.32650(19) 0.40996(12) 1. 0 d
O1 O2- 4 e 0.63788(45) 0.38921(46) 0.27242(33) 1. 0 d
O2 O2- 4 e 0.87488(38) 0.35036(56) 0.29234(26) 1. 0 d
O3 O2- 4 e 0.88647(53) 0.39037(52) 0.42764(34) 1. 0 d
O4 O2- 4 e 0.62873(60) 0.43314(59) 0.40704(35) 1. 0 d
O5 O2- 4 e 0.56678(37) 0.36980(44) 0.11623(30) 1. 0 d
O6 O2- 4 e 0.76234(42) 0.31897(45) 0.03836(30) 1. 0 d
O7 O2- 4 e 0.65421(56) 0.31489(55) -0.08427(32) 1. 0 d
O8 O2- 4 e 0.44291(46) 0.3774(5) -0.00339(35) 1. 0 d
O9 O2- 4 e 0.93910(39) 0.42186(41) 0.13714(31) 1. 0 d
O10 O2- 4 e 0.74013(41) 0.52285(40) 0.16299(35) 1. 0 d
O11 O2- 4 e 0.82155(48) 0.68276(44) 0.13010(35) 1. 0 d
O12 O2- 4 e 0.03915(41) 0.56884(49) 0.09761(35) 1. 0 d
O13 O2- 4 e 0.90743(41) 0.22115(41) 0.16452(30) 1. 0 d
O14 O2- 4 e 0.67786(39) 0.1920(4) 0.19308(31) 1. 0 d
O15 O2- 4 e 0.70332(49) 0.01329(48) 0.20501(35) 1. 0 d
O16 O2- 4 e 0.95776(47) 0.04939(45) 0.18800(35) 1. 0 d
C1 C3+ 4 e 0.68637(74) 0.40347(64) 0.34949(52) 1. 0 d
C2 C3+ 4 e 0.82980(73) 0.37886(64) 0.36056(49) 1. 0 d
C3 C3+ 4 e 0.54439(64) 0.36146(73) 0.03653(47) 1. 0 d
C4 C3+ 4 e 0.65975(66) 0.32883(78) -0.01118(46) 1. 0 d
C5 C3+ 4 e 0.94762(62) 0.52157(62) 0.12290(47) 1. 0 d
C6 C3+ 4 e 0.82844(71) 0.58467(62) 0.14013(49) 1. 0 d
C7 C3+ 4 e 0.88430(55) 0.12425(55) 0.18171(41) 1. 0 d
C8 C3+ 4 e 0.74065(68) 0.10400(62) 0.19579(44) 1. 0 d
O17 O2- 4 e 0.17197(56) 0.42795(56) 0.46924(40) 1. 2 d
O18 O2- 4 e 0.18617(42) 0.15217(69) 0.14905(32) 1. 2 d
O19 O2- 4 e 0.22442(59) 0.40628(58) 0.08490(43) 1. 2 d
O20 O2- 4 e 0.39409(53) 0.25709(57) 0.24569(35) 1. 2 d
O21 O2- 4 e 0.45955(62) 0.13587(76) 0.07610(38) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf4+ 4.000
K1+ 1.000
O2- -2.000
C3+ 3.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015966
|
1008019.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008019
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Donnees cristallochimiques sur deux nouveaux diphosphates mixtes, Ca N
H~4~ Na P~2~ O~7~ (H~2~ O)~3~ et Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~
et structure cristalline de Cd N H~4~ Na P~2~ O~7~ (H~2~ O)~3~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3460
_journal_page_last 3462
_journal_paper_doi 10.1107/S0567740877011194
_journal_volume 33
_journal_year 1977
_chemical_formula_structural 'CD (N H4) NA P2 O7 (H2 O)3'
_chemical_formula_sum 'Cd H10 N Na O10 P2'
_chemical_name_systematic
;
Ammonium cadmium sodium diphosphate trihydrate
;
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 9
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 103.73(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.211(9)
_cell_length_b 16.56(1)
_cell_length_c 5.632(3)
_cell_volume 925.1
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H10 Cd N Na O10 P2'
_cod_database_code 1008019
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cd1 Cd2+ 4 a 0. 0.24383(50) 0. 1. 0 d
P1 P5+ 4 a 0.8125(4) 0.2108(2) 0.4243(7) 1. 0 d
P2 P5+ 4 a 0.7944(4) 0.6276(2) 0.1205(1) 1. 0 d
Na1 Na1+ 4 a -0.0394(5) 0.4428(3) 0.2097(9) 1. 0 d
N1 N3- 4 a 0.1054(14) 0.0685(8) 0.5489(27) 1. 4 d
O1 O2- 4 a 0.8421(10) 0.6942(6) -0.0575(17) 1. 0 d
O2 O2- 4 a 0.8605(10) 0.8235(6) 0.1783(20) 1. 0 d
O3 O2- 4 a 0.8927(10) 0.1789(6) 0.2499(18) 1. 0 d
O4 O2- 4 a 0.1621(10) 0.2997(6) 0.8274(18) 1. 0 d
O5 O2- 4 a 0.8688(12) 0.6466(6) 0.3793(19) 1. 0 d
O6 O2- 4 a 0.6423(10) 0.6375(6) 0.0828(23) 1. 0 d
O7 O2- 4 a 0.8288(11) 0.4513(6) 0.5218(19) 1. 0 d
O8 O2- 4 a 0.8712(13) 0.0357(7) -0.0073(26) 1. 2 d
O9 O2- 4 a 0.1181(13) 0.4619(7) 0.9465(23) 1. 2 d
O10 O2- 4 a 0.1113(11) 0.3261(6) 0.3279(20) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
Na1+ 1.000
N3- -3.000
O2- -2.000
H1+ 1.000
|
1008020.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008020
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Donnes cristallochimiques et structure cristalline du trimetaphosphate:
Cd K~4~ (P~3~ O~9~)~2~ (H~2~ O)~2~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 20
_journal_page_last 22
_journal_paper_doi 10.1107/S0567740878002228
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'CD K4 (P3 O9)2 (H2 O)2'
_chemical_formula_sum 'Cd H4 K4 O20 P6'
_chemical_name_systematic
;
Cadmium tetrapotassium bis(cyclo-triphosphate) dihydrate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 96.38(1)
_cell_angle_beta 103.90(1)
_cell_angle_gamma 102.06(1)
_cell_formula_units_Z 1
_cell_length_a 9.235(5)
_cell_length_b 7.599(4)
_cell_length_c 7.148(4)
_cell_volume 469.3
_refine_ls_R_factor_all 0.04
_cod_original_formula_sum 'H4 Cd K4 O20 P6'
_cod_database_code 1008020
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
Cd1 Cd2+ 1 a 0. 0. 0. 1. 0 d
P1 P5+ 2 i 0.2285(1) 0.0279(1) 0.4774(1) 1. 0 d
P2 P5+ 2 i 0.5038(1) 0.2660(1) 0.7726(1) 1. 0 d
P3 P5+ 2 i 0.1973(1) 0.3087(1) 0.7708(1) 1. 0 d
K1 K1+ 2 i 0.5193(1) 0.2555(1) 0.2675(1) 1. 0 d
K2 K1+ 2 i 0.1183(1) 0.4927(1) 0.2783(1) 1. 0 d
O1 O2- 2 i 0.1916(3) 0.0823(4) 0.2823(4) 1. 0 d
O2 O2- 2 i 0.2035(4) 0.8339(4) 0.4989(4) 1. 0 d
O3 O2- 2 i 0.5922(4) 0.1653(6) 0.9023(5) 1. 0 d
O4 O2- 2 i 0.5814(4) 0.4305(4) 0.7136(6) 1. 0 d
O5 O2- 2 i 0.1074(3) 0.2786(3) 0.9167(4) 1. 0 d
O6 O2- 2 i 0.1945(4) 0.4674(4) 0.6712(4) 1. 0 d
O7 O2- 2 i 0.4052(3) 0.1261(4) 0.5778(4) 1. 0 d
O8 O2- 2 i 0.3720(3) 0.3042(4) 0.8728(3) 1. 0 d
O9 O2- 2 i 0.1432(3) 0.1233(3) 0.6142(4) 1. 0 d
O10 O2- 2 i 0.8674(3) 0.1780(4) 0.1322(4) 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1008021.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008021
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Wilson, P W'
_publ_section_title
;
The structure of uranium(III) triiodide by neutron diffraction
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 880
_journal_page_last 882
_journal_paper_doi 10.1107/S0567740875003986
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'U I3'
_chemical_formula_sum 'I3 U'
_chemical_name_systematic 'URANIUM(III) IODIDE'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2c'
_symmetry_space_group_name_H-M 'C c m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.011(16)
_cell_length_b 4.328(5)
_cell_length_c 10.005(11)
_cell_volume 606.7
_refine_ls_R_factor_all 0.15
_cod_database_code 1008021
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
U1 U3+ 4 c 0.2562(7) 0. 0.25 1. 0 d
I1 I1- 4 c -0.0789(9) 0. 0.25 1. 0 d
I2 I1- 8 f 0.3557(6) 0. -0.0661(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U3+ 3.000
I1- -1.000
|
1008022.cif | #------------------------------------------------------------------------------
#$Date: 2025-01-17 12:57:22 +0200 (Fri, 17 Jan 2025) $
#$Revision: 297366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008022
loop_
_publ_author_name
'Levy, J. H.'
'Sanger, P. L.'
'Taylor, J. C.'
'Wilson, P. W.'
_publ_section_title
;
The structures of fluorides. XI. Cubic harmonic analysis of the neutron
diffraction pattern of the body-centred cubic phase of Mo F~6~ at 266 K
;
_journal_coden_ASTM ACBCAR
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and Crystal
Chemistry
;
_journal_page_first 1065
_journal_page_last 1067
_journal_paper_doi 10.1107/S0567740875004505
_journal_volume 31
_journal_year 1975
_chemical_formula_structural 'Mo F6'
_chemical_formula_sum 'F6 Mo'
_chemical_name_systematic 'Molybdenum hexafluoride'
_space_group_IT_number 211
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 211
_symmetry_space_group_name_Hall 'I 4 2 3'
_symmetry_space_group_name_H-M 'I 4 3 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.221(5)
_cell_length_b 6.221(5)
_cell_length_c 6.221(5)
_cell_volume 240.8
_refine_ls_R_factor_all 0.103
_cod_database_code 1008022
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
1/2+x,1/2+y,1/2+z
1/2+y,1/2+z,1/2+x
1/2+z,1/2+x,1/2+y
1/2-x,1/2-z,1/2-y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2+x,1/2-y,1/2-z
1/2+y,1/2-z,1/2-x
1/2+z,1/2-x,1/2-y
1/2-x,1/2+z,1/2+y
1/2-y,1/2+x,1/2+z
1/2-z,1/2+y,1/2+x
1/2-x,1/2+y,1/2-z
1/2-y,1/2+z,1/2-x
1/2-z,1/2+x,1/2-y
1/2+x,1/2-z,1/2+y
1/2+y,1/2-x,1/2+z
1/2+z,1/2-y,1/2+x
1/2-x,1/2-y,1/2+z
1/2-y,1/2-z,1/2+x
1/2-z,1/2-x,1/2+y
1/2+x,1/2+z,1/2-y
1/2+y,1/2+x,1/2-z
1/2+z,1/2+y,1/2-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
Mo1 Mo6+ 2 a 0. 0. 0. 1. 0 d
F1 F1- 2 a -1. -1. -1. 6. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6.000
F1- -1.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-14T10:11:38+02:00
;
Updated bibliographic information. Updated the '_chemical_name_systematic'
data item value.
;
|
1008023.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008023
loop_
_publ_author_name
'Heger, G'
'Klein, S'
'Pintschovius, L'
'Kahlert, H'
_publ_section_title
;
Determination of the crystal structure of (S N)~x~ by neutron
diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 341
_journal_page_last 347
_journal_paper_doi 10.1016/0022-4596(78)90082-8
_journal_volume 23
_journal_year 1978
_chemical_formula_structural 'S N'
_chemical_formula_sum 'N S'
_chemical_name_systematic 'Sulfur nitride'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 110.0(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.11(1)
_cell_length_b 4.43(1)
_cell_length_c 7.63(1)
_cell_volume 130.5
_refine_ls_R_factor_all 0.109
_cod_database_code 1008023
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
S1 S3+ 4 e 0.175(2) 0.789(2) 0.343(2) 0.90(1) 0 d
N1 N3- 4 e 0.136(1) 0.432(1) 0.321(1) 0.90(1) 0 d
N2 N3- 4 e 0.27(1) 0.05(1) 0.37(1) 0.05(1) 0 d
S2 S3+ 4 e 0.27(1) 0.05(1) 0.37(1) 0.05(1) 0 d
N3 N3- 4 e 0.06(4) 0.76(1) 0.39(2) 0.05(1) 0 d
S3 S3+ 4 e 0.06(4) 0.76(1) 0.39(2) 0.05(1) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S3+ 3.000
N3- -3.000
|
1008024.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008024
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
_publ_section_title 'The crystal structure of V~4~ O~7~ at 120K'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 263
_journal_paper_doi 10.1016/0022-4596(78)90072-5
_journal_volume 23
_journal_year 1978
_chemical_formula_structural 'V4 O7'
_chemical_formula_sum 'O7 V4'
_chemical_name_systematic 'Vanadium oxide (4/7)'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M 'A -1'
_cell_angle_alpha 95.10(2)
_cell_angle_beta 95.17(1)
_cell_angle_gamma 109.25(2)
_cell_formula_units_Z 4
_cell_length_a 5.509(1)
_cell_length_b 7.008(2)
_cell_length_c 12.256(2)
_cell_volume 441.3
_refine_ls_R_factor_all 0.023
_cod_database_code 1008024
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 V0 4 ? 0.2146(3) 0.1468(3) 0.0629(1) 1. 0 d
V2 V0 4 ? 0.2230(4) 0.6550(3) 0.0671(2) 1. 0 d
V3 V0 4 ? 0.6822(2) 0.4403(2) 0.1996(1) 1. 0 d
V4 V0 4 ? 0.6874(2) 0.9419(2) 0.2018(1) 1. 0 d
O1 O0 4 ? 0.1005(5) 0.8576(4) 0.0105(2) 1. 0 d
O2 O0 4 ? 0.5864(6) 0.7958(5) 0.0545(2) 1. 0 d
O3 O0 4 ? 0.8549(6) 0.4932(4) 0.0836(2) 1. 0 d
O4 O0 4 ? 0.3271(5) 0.4367(4) 0.1373(2) 1. 0 d
O5 O0 4 ? 0.5257(5) 0.1433(4) 0.1642(2) 1. 0 d
O6 O0 4 ? 0.0309(6) 0.0641(4) 0.1982(2) 1. 0 d
O7 O0 4 ? 0.2955(5) 0.7922(4) 0.2243(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V0 0.000
O0 0.000
|
1008025.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008025
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
_publ_section_title 'The crystal structure of V~4~ O~7~ at 120K'
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 253
_journal_page_last 263
_journal_paper_doi 10.1016/0022-4596(78)90072-5
_journal_volume 23
_journal_year 1978
_chemical_formula_structural 'V4 O7'
_chemical_formula_sum 'O7 V4'
_chemical_name_systematic
;
Vanadium oxide (4/7) - low-temperature phase
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M 'A -1'
_cell_angle_alpha 94.86(2)
_cell_angle_beta 95.17(1)
_cell_angle_gamma 109.39(1)
_cell_formula_units_Z 4
_cell_length_a 5.503(1)
_cell_length_b 6.997(2)
_cell_length_c 12.256(2)
_cell_volume 440.0
_refine_ls_R_factor_all 0.042
_cod_database_code 1008025
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 V0 4 ? 0.2022(2) 0.1404(1) 0.06216(7) 1. 0 d
V2 V0 4 ? 0.2362(2) 0.6540(1) 0.06961(8) 1. 0 d
V3 V0 4 ? 0.6859(2) 0.4406(1) 0.19785(7) 1. 0 d
V4 V0 4 ? 0.6797(2) 0.9401(1) 0.19961(8) 1. 0 d
O1 O0 4 ? 0.1072(6) 0.8538(5) 0.0136(3) 1. 0 d
O2 O0 4 ? 0.5929(6) 0.7927(5) 0.0466(3) 1. 0 d
O3 O0 4 ? 0.8574(6) 0.4935(5) 0.0861(3) 1. 0 d
O4 O0 4 ? 0.3312(6) 0.4349(5) 0.1373(3) 1. 0 d
O5 O0 4 ? 0.5244(6) 0.1453(5) 0.1641(3) 1. 0 d
O6 O0 4 ? 0.0415(6) 0.0663(5) 0.1944(3) 1. 0 d
O7 O0 4 ? 0.2956(6) 0.7931(5) 0.2244(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V0 0.000
O0 0.000
|
1008026.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008026
loop_
_publ_author_name
'Lisensky, G C'
'Levy, H A'
_publ_section_title
;
Sodium thiosulfate pentahydrate: a redetermination by neutron
diffraction
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1975
_journal_page_last 1977
_journal_paper_doi 10.1107/S0567740878007116
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Na2 S2 O3 (H2 O)5'
_chemical_formula_sum 'H10 Na2 O8 S2'
_chemical_name_systematic 'Sodium thiosulfate pentahydrate'
_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 103.804(24)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9522(9)
_cell_length_b 21.618(6)
_cell_length_c 7.543(3)
_cell_volume 942.6
_refine_ls_R_factor_all 0.087
_cod_database_code 1008026
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
S1 0.0282(13) -0.0006(10) 0.0028(10) 0.0197(11) -0.0017(10) 0.0203(12)
S2 0.0148(11) 0.0011(9) 0.0018(9) 0.0211(11) 0.0003(9) 0.0162(11)
Na1 0.0237(10) -0.0008(8) 0.0049(8) 0.0299(11) -0.0007(8) 0.0250(11)
Na2 0.0262(11) -0.0010(9) 0.0043(10) 0.0274(11) 0.0002(10) 0.0397(13)
O1 0.0250(7) 0.0002(6) -0.0016(5) 0.0434(8) 0.0001(6) 0.0235(7)
O2 0.0262(7) 0.0044(6) 0.0144(5) 0.0394(8) 0.0025(6) 0.0295(7)
O3 0.0377(8) -0.0039(6) 0.0152(6) 0.0205(6) 0.0002(5) 0.0301(7)
O4 0.0263(8) -0.0009(6) 0.0050(7) 0.0309(8) 0.0017(7) 0.0401(9)
O5 0.0310(7) 0.0030(6) 0.0055(6) 0.0244(7) -0.0006(6) 0.0240(8)
O6 0.0240(7) -0.0005(6) 0.0035(6) 0.0391(9) 0.0033(7) 0.0291(8)
O7 0.0352(8) 0.0008(6) 0.0034(6) 0.0250(7) -0.0003(3) 0.0313(9)
O8 0.0298(9) 0.0024(7) 0.0073(7) 0.0311(8) 0.0051(7) 0.0398(9)
H1 0.0362(16) -0.0027(13) 0.0141(13) 0.0535(17) -0.0004(14) 0.0557(17)
H2 0.0359(15) 0.0049(13) 0.0011(13) 0.0562(17) 0.0021(14) 0.0483(16)
H3 0.0464(15) 0.0040(11) 0.0129(12) 0.0330(14) -0.0063(12) 0.0459(15)
H4 0.0516(16) 0.0045(13) 0.0115(11) 0.0514(16) 0.0014(12) 0.0294(14)
H5 0.0487(16) 0.0004(13) 0.0081(12) 0.0486(16) 0.0105(14) 0.0431(15)
H6 0.0389(16) -0.0069(14) 0.0014(13) 0.0553(17) -0.0063(14) 0.0496(16)
H7 0.0537(18) 0.0051(13) 0.0129(14) 0.0449(16) -0.0094(15) 0.0502(17)
H8 0.0548(17) 0.0012(13) 0.0021(13) 0.0457(16) 0.0075(13) 0.0390(15)
H9 0.0530(19) -0.0043(16) 0.0192(16) 0.0576(19) 0.0123(16) 0.0596(19)
H10 0.0411(18) 0.0093(14) 0.0068(15) 0.0512(17) 0.0074(15) 0.0661(20)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S2- 4 e 0.1013(5) 0.0680(1) 0.1070(4) 1. 0 d
S2 S6+ 4 e 0.1476(4) 0.1416(1) 0.2779(3) 1. 0 d
Na1 Na1+ 4 e 0.7232(4) 0.3412(1) 0.0743(3) 1. 0 d
Na2 Na1+ 4 e 0.2546(4) 0.4084(1) 0.2156(3) 1. 0 d
O1 O2- 4 e 0.3378(3) 0.1278(1) 0.4346(2) 1. 0 d
O2 O2- 4 e 0.9329(3) 0.1532(1) 0.3339(2) 1. 0 d
O3 O2- 4 e 0.2026(3) 0.1953(1) 0.1740(2) 1. 0 d
O4 O2- 4 e 0.6225(3) 0.2345(1) 0.0988(2) 1. 0 d
O5 O2- 4 e 0.0907(3) 0.3136(1) 0.2786(2) 1. 0 d
O6 O2- 4 e 0.6161(3) 0.3678(1) 0.3565(2) 1. 0 d
O7 O2- 4 e 0.8636(3) 0.4480(1) 0.1096(2) 1. 0 d
O8 O2- 4 e 0.6455(3) 0.0151(1) 0.2459(2) 1. 0 d
H1 H1+ 4 e 0.4817(5) 0.2239(1) 0.1339(4) 1. 0 d
H2 H1+ 4 e 0.7410(5) 0.2133(1) 0.1871(4) 1. 0 d
H3 H1+ 4 e 0.1364(5) 0.2734(1) 0.2453(4) 1. 0 d
H4 H1+ 4 e 0.1078(5) 0.3117(1) 0.4087(4) 1. 0 d
H5 H1+ 4 e 0.6100(5) 0.3313(2) 0.4287(4) 1. 0 d
H6 H1+ 4 e 0.7498(5) 0.3899(2) 0.4222(4) 1. 0 d
H7 H1+ 4 e 0.8499(6) 0.4821(2) 0.1879(4) 1. 0 d
H8 H1+ 4 e 0.7912(6) 0.4618(1) 0.9874(4) 1. 0 d
H9 H1+ 4 e 0.7491(6) 0.0367(2) 0.1885(5) 1. 0 d
H10 H1+ 4 e 0.4964(6) 0.0336(2) 0.2039(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S2- -2.000
S6+ 6.000
Na1+ 1.000
O2- -2.000
H1+ 1.000
|
1008027.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008027
loop_
_publ_author_name
'Seethanen, D'
'Tordjman, I'
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure cristalline du trimetaphosphate mixte de nickelpotassium
heptahydrate, Ni K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~, et donnees
cristallographiques de Co K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2387
_journal_page_last 2390
_journal_paper_doi 10.1107/S0567740878008298
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Ni K4 (P3 O9)2 (H2 O)7'
_chemical_formula_sum 'H14 K4 Ni O25 P6'
_chemical_name_systematic
;
Nickel tetrapotassium cyclo-triphosphate heptahydrate
;
_space_group_IT_number 42
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 42
_symmetry_space_group_name_Hall 'F -2 -2'
_symmetry_space_group_name_H-M 'F m 2 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.03(1)
_cell_length_b 11.882(4)
_cell_length_c 8.732(4)
_cell_volume 2389.4
_refine_ls_R_factor_all 0.043
_cod_database_code 1008027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,y,z
x,y,-z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ni1 Ni2+ 4 a 0. 0. 0. 1. 0 d
K1 K1+ 8 b 0.25 0.02904(23) 0.25 1. 0 d
K2 K1+ 8 c 0.11389(10) 0.60717(23) 0. 1. 0 d
P1 P5+ 8 c 0.23557(9) 0.27202(25) 0. 1. 0 d
P2 P5+ 16 e 0.13047(7) 0.3216(2) 0.16856(19) 1. 0 d
O1 O2- 16 e 0.19093(18) 0.25618(40) 0.14304(48) 1. 0 d
O2 O2- 8 c 0.10178(29) 0.31841(70) 0. 1. 0 d
O3 O2- 8 c 0.27303(29) 0.17091(61) 0. 1. 0 d
O4 O2- 8 c 0.25828(34) 0.38806(67) 0. 1. 0 d
O5 O2- 16 e 0.09275(18) 0.25072(41) 0.26792(61) 1. 0 d
O6 O2- 16 e 0.13988(19) 0.44089(39) 0.21560(59) 1. 0 d
O7 O2- 8 c 0.09038(28) 0.00527(68) 0. 1. 2 d
O8 O2- 8 d 0. 0.12086(73) 0.16853(102) 1. 2 d
O9 O2- 8 d 0. -0.11614(78) 0.16937(123) 1. 2 d
O10 O2- 4 a 0. 0.51858(117) 0. 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
K1+ 1.000
P5+ 5.000
O2- -2.000
|
1008028.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008028
loop_
_publ_author_name
'Padmanabhan, V M'
'Busing, W R'
'Levy, H A'
_publ_section_title
;
Barium chloride dihydrate by neutron diffraction
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2290
_journal_page_last 2292
_journal_paper_doi 10.1107/S056774087800792X
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Ba Cl2 (H2 O)2'
_chemical_formula_sum 'Ba Cl2 H4 O2'
_chemical_name_systematic 'Barium chloride dihydrate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 91.104(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.7215(2)
_cell_length_b 10.9080(3)
_cell_length_c 7.1316(2)
_cell_volume 522.8
_refine_ls_R_factor_all 0.046
_cod_original_formula_sum 'H4 Ba Cl2 O2'
_cod_database_code 1008028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0171(6) 0.0040(6) 0.0002(5) 0.0227(7) .0000(5) 0.0147(5)
Cl1 0.0236(4) 0.0005(3) -0.0012(3) 0.0211(4) -0.0019(3) 0.0213(4)
Cl2 0.0256(5) -0.0020(3) 0.0025(3) 0.0227(4) -0.0026(3) 0.0102(3)
O1 0.0226(7) 0.0022(6) .0000(6) 0.0208(7) 0.0038(6) 0.0273(6)
O2 0.0282(7) 0.0005(6) 0.0010(6) 0.0212(7) 0.0013(5) 0.0239(6)
H1 0.0564(18) -0.0030(12) -0.0042(14) 0.0295(13) -0.0022(12) 0.0557(16)
H2 0.0392(15) 0.0075(13) -0.0113(14) 0.0453(14) 0.0045(12) 0.0473(15)
H3 0.0420(15) -0.0040(13) 0.0088(12) 0.0562(17) 0.0051(12) 0.0372(13)
H4 0.0584(19) 0.0087(13) -0.0035(15) 0.0310(14) -0.0040(13) 0.0664(18)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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 f 0.5410(2) 0.2831(1) 0.6461(2) 1. 0 d
Cl1 Cl1- 4 f 0.8625(1) 0.0811(1) 0.7946(1) 1. 0 d
Cl2 Cl1- 4 f 0.6419(1) 0.1049(1) 0.3020(1) 1. 0 d
O1 O2- 4 f 0.3777(2) 0.1404(1) 0.9409(2) 1. 0 d
O2 O2- 4 f 0.2007(2) 0.1474(1) 0.5060(2) 1. 0 d
H1 H1+ 4 f 0.3534(5) 0.0621(2) 0.8837(4) 1. 0 d
H2 H1+ 4 f 0.4755(5) 0.1252(3) 0.0405(4) 1. 0 d
H3 H1+ 4 f 0.0984(5) 0.1374(3) 0.5969(4) 1. 0 d
H4 H1+ 4 f 0.2471(5) 0.0656(3) 0.4891(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cl1- -1.000
O2- -2.000
H1+ 1.000
|
1008029.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008029
loop_
_publ_author_name
'Klein, S'
'Reinen, D'
_publ_section_title
;
The structure of the high temperature $-alpha modification of Cs~2~ Pb
Cu (N O~2~)~6~ and the Jahn-Teller induced $-alpha $-beta phase
transition - a neutron diffraction study
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 295
_journal_page_last 299
_journal_paper_doi 10.1016/0022-4596(78)90114-7
_journal_volume 25
_journal_year 1978
_chemical_formula_structural 'Cs2 Pb Cu (N O2)6'
_chemical_formula_sum 'Cs2 Cu N6 O12 Pb'
_chemical_name_systematic 'Dicaesium lead hexanitrocuprate - $-alpha'
_space_group_IT_number 202
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 202
_symmetry_space_group_name_Hall '-F 2 2 3'
_symmetry_space_group_name_H-M 'F m -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.97(2)
_cell_length_b 10.97(2)
_cell_length_c 10.97(2)
_cell_volume 1320.1
_refine_ls_R_factor_all 0.041
_cod_database_code 1008029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
x,-y,-z
y,-z,-x
z,-x,-y
-x,y,z
-y,z,x
-z,x,y
-x,y,-z
-y,z,-x
-z,x,-y
x,-y,z
y,-z,x
z,-x,y
-x,-y,z
-y,-z,x
-z,-x,y
x,y,-z
y,z,-x
z,x,-y
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cs1 Cs1+ 8 c 0.25 0.25 0.25 1. 0 d
Pb1 Pb2+ 4 b 0. 0. 0.5 1. 0 d
Cu1 Cu2+ 4 a 0. 0. 0. 1. 0 d
N1 N3+ 24 e 0. 0. 0.1981(4) 1. 0 d
O1 O2- 48 h 0. 0.0968(5) 0.2612(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Pb2+ 2.000
Cu2+ 2.000
N3+ 3.000
O2- -2.000
|
1008030.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-27 16:53:58 +0200 (Tue, 27 Dec 2016) $
#$Revision: 189453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008030
loop_
_publ_author_name
'Coing-Boyat, J.'
'Averbuch-Pouchot, M. T.'
'Guitel, J. C.'
_publ_section_title
;
Structure cristalline du polyphosphate de Baryum \g: Ba(PO~3~)~2~\g
;
_journal_coden_ASTM ACBCAR
_journal_issue 9
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 2689
_journal_page_last 2692
_journal_paper_doi 10.1107/S0567740878009024
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Ba (P O3)2'
_chemical_formula_sum 'Ba O6 P2'
_chemical_name_systematic 'Barium catena-phosphate - \g'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 94.75(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.695(3)
_cell_length_b 6.906(3)
_cell_length_c 7.522(3)
_cell_volume 501.9
_refine_ls_R_factor_all 0.033
_cod_database_code 1008030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 f 0.33374 0.40293 0.64267(5) 1. 0 d
P1 P5+ 4 f 0.4220(2) 0.2053(3) 0.1286(2) 1. 0 d
P2 P5+ 4 f 0.1638(2) 0.3939(3) 0.1206(3) 1. 0 d
O1 O2- 4 f 0.3985(5) -0.0020(7) 0.2166(7) 1. 0 d
O2 O2- 4 f 0.3146(5) 0.3422(7) 0.2222(7) 1. 0 d
O3 O2- 4 f 0.0873(5) 0.2097(7) 0.0848(7) 1. 0 d
O4 O2- 4 f 0.3721(5) 0.1845(7) -0.0630(6) 1. 0 d
O5 O2- 4 f 0.3181(6) 0.0297(8) 0.5272(7) 1. 0 d
O6 O2- 4 f 0.0643(5) 0.2232(8) 0.6756(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
P5+ 5.000
O2- -2.000
|
1008031.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 18:56:57 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008031
loop_
_publ_author_name
'Boudjada, A'
'Masse, R'
'Guitel, J C'
_publ_section_title
;
Structure cristalline de l'orthophosphate monoacide de strontium:
SrHPO~4~\a: forme triclinique
;
_journal_coden_ASTM ACBCAR
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography and
Crystal Chemistry
;
_journal_page_first 2692
_journal_page_last 2695
_journal_paper_doi 10.1107/S0567740878009036
_journal_volume 34
_journal_year 1978
_chemical_formula_structural 'Sr H P O4'
_chemical_formula_sum 'H O4 P Sr'
_chemical_name_systematic 'Strontium hydrogenphosphate - \a'
_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 94.68(1)
_cell_angle_beta 104.97(1)
_cell_angle_gamma 88.77(1)
_cell_formula_units_Z 4
_cell_length_a 7.184(1)
_cell_length_b 6.790(1)
_cell_length_c 7.256(1)
_cell_volume 340.8
_exptl_crystal_density_meas 3.58
_refine_ls_R_factor_all 0.036
_cod_database_code 1008031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 i 0.2889(1) 0.4476(1) 0.2519(1) 1. 0 d
Sr2 Sr2+ 2 i 0.1803(1) 0.8432(1) 0.6836(1) 1. 0 d
P1 P5+ 2 i 0.7915(2) 0.6266(2) 0.2890(2) 1. 0 d
P2 P5+ 2 i 0.2987(2) 0.9498(2) 0.2129(2) 1. 0 d
O1 O2- 2 i 0.8647(6) 0.8093(6) 0.4170(6) 1. 0 d
O2 O2- 2 i 0.6532(6) 0.5086(6) 0.3675(6) 1. 0 d
O3 O2- 2 i 0.6747(7) 0.6928(7) 0.0842(6) 1. 0 d
O4 O2- 2 i 0.9487(6) 0.4913(6) 0.2461(6) 1. 0 d
O5 O2- 2 i 0.1037 0.0646(6) 0.1570(6) 1. 0 d
O6 O2- 2 i 0.3252(7) 0.8164(7) 0.0444(6) 1. 0 d
O7 O2- 2 i 0.4554(7) 0.1058(7) 0.2812(8) 1. 0 d
O8 O2- 2 i 0.2967(7) 0.8170(7) 0.3744(7) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
P5+ 5.000
O2- -2.000
H1+ 1.000
|
1008032.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008032
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure du tris(chromato)arsenate de diammonium-hydrogene, (N
H~4~)~2~ H Cr~3~ As O~13~: mise en evidence d'un nouvel anion (Cr~3~
As O~13~)^3-^
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 3350
_journal_page_last 3351
_journal_paper_doi 10.1107/S0567740878010894
_journal_volume 34
_journal_year 1978
_chemical_formula_structural '(N H4)2 H Cr3 As O13'
_chemical_formula_sum 'As Cr3 H9 N2 O13'
_chemical_name_systematic 'Diammonium hydrogentris(chromato)arsenate'
_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 93.12(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.02
_cell_length_b 9.49(1)
_cell_length_c 9.57(1)
_cell_volume 1271.4
_refine_ls_R_factor_all 0.042
_cod_original_formula_sum 'H9 As Cr3 N2 O13'
_cod_database_code 1008032
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
N1 N3- 4 e 0.3601(3) 0.1680(4) 0.4867(4) 1. 0 d
N2 N3- 4 e 0.0386(3) 0.3066(4) 0.3096(4) 1. 0 d
As1 As5+ 4 e 0.31450(3) 0.78414(5) 0.04409(5) 1. 0 d
Cr1 Cr6+ 4 e 0.14424(5) 0.57111(8) 0.04849(8) 1. 0 d
Cr2 Cr6+ 4 e 0.48282(5) 0.56350(7) 0.71163(7) 1. 0 d
Cr3 Cr6+ 4 e 0.19377(5) 0.06337(7) 0.10580(8) 1. 0 d
O1 O2- 4 e 0.3112(2) 0.6655(4) 0.3734(3) 1. 0 d
O2 O2- 4 e 0.2742(2) 0.6173(3) 0.0459(4) 1. 0 d
O3 O2- 4 e 0.4279(2) 0.7858(4) 0.1123(3) 1. 0 d
O4 O2- 4 e 0.2452(2) 0.8860(4) 0.1397(4) 1. 0 d
O5 O2- 4 e 0.1360(3) 0.4110(5) -0.0059(6) 1. 0 d
O6 O2- 4 e 0.0827(3) 0.8196(5) 0.4538(5) 1. 0 d
O7 O2- 4 e 0.1099(3) 0.5787(4) 0.2046(4) 1. 0 d
O8 O2- 4 e 0.4026(2) 0.4220(4) 0.2963(4) 1. 0 d
O9 O2- 4 e 0.4538(3) 0.9257(4) 0.3710(4) 1. 0 d
O10 O2- 4 e 0.4451(3) 0.0808(4) 0.1428(5) 1. 0 d
O11 O2- 4 e 0.0800(2) 0.0568(4) 0.1156(5) 1. 0 d
O12 O2- 4 e 0.2206(3) 0.3917(4) 0.4501(4) 1. 0 d
O13 O2- 4 e 0.2406(3) 0.1735(4) 0.2163(4) 1. 0 d
H1 H1+ 4 e -1. -1. -1. 9. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
As5+ 5.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
|
1008033.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008033
loop_
_publ_author_name
'Bacmann, M'
_publ_section_title
;
Structure cristalline du nouveau compose Co U~2~ O~8~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1570
_journal_page_last 1572
_journal_paper_doi 10.1107/S0567740873005066
_journal_volume 29
_journal_year 1973
_chemical_formula_structural 'Co3 U2 O8'
_chemical_formula_sum 'Co3 O8 U2'
_chemical_name_systematic 'Cobalt uranium oxide (3/2/8)'
_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 5.11(1)
_cell_length_b 10.3
_cell_length_c 6.15(1)
_cell_volume 323.7
_refine_ls_R_factor_all 0.122
_cod_database_code 1008033
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_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
U1 U5+ 4 g 0.975(3) 0.272(1) 0. 1. 0 d
Co1 Co2+ 4 e 0. 0. 0.270(7) 1. 0 d
Co2 Co2+ 2 d 0. 0.5 0.5 1. 0 d
O1 O2- 8 h 0.206(3) 0.369(4) 0.284(3) 1. 0 d
O2 O2- 4 g 0.255(4) 0.576(5) 0. 1. 0 d
O3 O2- 4 g 0.182(6) 0.099(4) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U5+ 5.000
Co2+ 2.000
O2- -2.000
|
1008034.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008034
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Wilson, P W'
_publ_section_title
;
The Structures of Fluorides XIII: The Orthorhombic Form of Tungsten
Hexafluoride at 193K by Neutron Diffraction
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 360
_journal_page_last 365
_journal_paper_doi 10.1016/0022-4596(75)90292-3
_journal_volume 15
_journal_year 1975
_chemical_formula_structural 'W F6'
_chemical_formula_sum 'F6 W'
_chemical_name_systematic 'Tungsten fluoride'
_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 9.603(3)
_cell_length_b 8.713(4)
_cell_length_c 5.044(3)
_cell_volume 422.0
_refine_ls_R_factor_all 0.075
_cod_database_code 1008034
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
W1 W6+ 4 c 0.1247(12) 0.25 0.0999(35) 1. 0 d
F1 F1- 4 c 0.0145(10) 0.25 -0.1952(23) 1. 0 d
F2 F1- 4 c 0.2452(12) 0.25 0.3717(45) 1. 0 d
F3 F1- 8 d 0.0212(7) 0.0967(8) 0.2330(15) 1. 0 d
F4 F1- 8 d 0.2357(7) 0.1075(17) -0.0624(39) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
F1- -1.000
|
1008035.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008035
loop_
_publ_author_name
'Levy, J H'
'Taylor, J C'
'Wilson, P W'
_publ_section_title
;
The structure of uranium tribromide by neutron diffraction profile
analysis
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 265
_journal_page_last 270
_journal_paper_doi 10.1016/0022-5088(75)90200-3
_journal_volume 39
_journal_year 1975
_chemical_formula_structural 'U Br3'
_chemical_formula_sum 'Br3 U'
_chemical_name_systematic 'Uranium(III) bromide'
_space_group_IT_number 176
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 176
_symmetry_space_group_name_Hall '-P 6c'
_symmetry_space_group_name_H-M 'P 63/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 7.942(2)
_cell_length_b 7.942(2)
_cell_length_c 4.441(2)
_cell_volume 242.6
_refine_ls_R_factor_all 0.1
_cod_database_code 1008035
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
-x,-y,-z
y,y-x,-z
x-y,x,-z
x,y,1/2-z
-y,x-y,1/2-z
y-x,-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
U1 U3+ 2 d 0.6667 0.3333 0.25 1. 0 d
Br1 Br1- 6 h 0.2996(4) 0.3859(4) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
U3+ 3.000
Br1- -1.000
|
1008036.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008036
loop_
_publ_author_name
'Klein, S'
'Weitzel, H'
_publ_section_title
;
Pernod - ein Programm zur Verfeinerung von Kristall-Strukturparametern
aus Neutronenbeugungspulverdiagrammen
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 54
_journal_page_last 59
_journal_paper_doi 10.1107/S0021889875009521
_journal_volume 8
_journal_year 1975
_chemical_formula_structural 'CU W O4'
_chemical_formula_sum 'Cu O4 W'
_chemical_name_systematic 'COPPER TUNGSTATE'
_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 91.63(1)
_cell_angle_beta 92.44(1)
_cell_angle_gamma 82.79(1)
_cell_formula_units_Z 2
_cell_length_a 4.6964(9)
_cell_length_b 5.8287(10)
_cell_length_c 4.8736(7)
_cell_volume 132.2
_refine_ls_R_factor_all 0.059
_cod_database_code 1008036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 i 0.4962(9) 0.6621(7) 0.2362(9) 1. 0 d
W1 W6+ 2 i 0.0166(13) 0.1745(9) 0.2670(12) 1. 0 d
O1 O2- 2 i 0.2481(13) 0.3556(10) 0.4171(14) 1. 0 d
O2 O2- 2 i 0.2243(10) 0.8769(8) 0.4324(11) 1. 0 d
O3 O2- 2 i 0.7293(11) 0.3859(9) 0.0956(12) 1. 0 d
O4 O2- 2 i 0.7845(11) 0.9036(9) 0.0512(11) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
W6+ 6.000
O2- -2.000
|
1008037.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008037
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
_publ_section_title
;
Structure du monophosphate acide de potassium-zinc. K Zn~2~ H (P
O~4~)~2~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1452
_journal_page_last 1454
_journal_paper_doi 10.1107/S0567740879006695
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'K Zn2 H (P O4)2'
_chemical_formula_sum 'H K O8 P2 Zn2'
_chemical_name_systematic
;
Potassium dizinc hydrogenbis(phosphate) - prepared by heating at 353 K
;
_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 72.67(1)
_cell_angle_beta 78.33(1)
_cell_angle_gamma 76.09(1)
_cell_formula_units_Z 2
_cell_length_a 9.432(8)
_cell_length_b 8.907(6)
_cell_length_c 5.220(5)
_cell_volume 402.3
_exptl_crystal_density_meas 2.98
_exptl_crystal_thermal_history 'heating at 353 K'
_refine_ls_R_factor_all 0.046
_cod_database_code 1008037
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
Zn1 Zn2+ 2 i 0.1077(5) 0.11346(5) 0.20612(9) 1. 0 d
Zn2 Zn2+ 2 i 0.23689(5) 0.38530(5) 0.39337(9) 1. 0 d
P1 P5+ 2 i 0.6027(1) 0.7504(1) 0.0961(2) 1. 0 d
P2 P5+ 2 i 0.0537(1) 0.7550(1) 0.3323(1) 1. 0 d
K1 K1+ 2 i 0.6779(1) 0.3046(1) 0.2877(2) 1. 0 d
O1 O2- 2 i 0.0986(3) 0.2372(4) 0.4797(6) 1. 0 d
O2 O2- 2 i 0.5970(3) 0.6976(4) 0.4021(6) 1. 0 d
O3 O2- 2 i 0.1544(4) 0.5960(4) 0.4351(7) 1. 0 d
O4 O2- 2 i 0.4379(4) 0.8116(4) 0.0364(8) 1. 0 d
O5 O2- 2 i 0.0334(4) 0.7780(5) 0.0408(6) 1. 0 d
O6 O2- 2 i 0.3350(4) 0.3903(4) 0.0271(6) 1. 0 d
O7 O2- 2 i 0.3150(3) 0.1105(4) 0.0353(7) 1. 0 d
O8 O2- 2 i 0.1195(3) 0.8869(3) 0.3718(7) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
P5+ 5.000
K1+ 1.000
O2- -2.000
H1+ 1.000
|
1008038.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008038
loop_
_publ_author_name
'Boudjada, A'
_publ_section_title
;
Structure cristalline du monoarseniate diacide de strontium Sr (H~2~ As
O~4~)~2~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 1050
_journal_page_last 1052
_journal_paper_doi 10.1107/S0567740879005550
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Sr (H2 As O4)2'
_chemical_formula_sum 'As2 H4 O8 Sr'
_chemical_name_systematic 'Strontium bis(dihydrogenarsenate)'
_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 86.354(6)
_cell_angle_beta 110.335
_cell_angle_gamma 112.241(6)
_cell_formula_units_Z 2
_cell_length_a 8.707(2)
_cell_length_b 7.872(3)
_cell_length_c 5.939(1)
_cell_volume 352.2
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H4 As2 O8 Sr'
_cod_database_code 1008038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 i 0.08550(5) 0.19660(5) 0.26706(7) 1. 0 d
As1 As5+ 2 i 0.34850(6) 0.24243(6) -0.14075(8) 1. 0 d
As2 As5+ 2 i 0.19358(6) 0.76737(6) 0.36348(8) 1. 0 d
O1 O2- 2 i 0.1816(4) 0.0648(4) -0.3150(6) 1. 0 d
O2 O2- 2 i 0.3852(4) 0.3994(4) -0.3517(6) 1. 0 d
O3 O2- 2 i 0.5476(5) 0.2095(5) 0.0276(6) 1. 0 d
O4 O2- 2 i 0.3205(4) 0.3310(4) 0.0811(6) 1. 0 d
O5 O2- 2 i 0.0554(5) 0.6675(4) 0.5515(7) 1. 0 d
O6 O2- 2 i 0.1311(4) 0.9070(4) 0.1651(6) 1. 0 d
O7 O2- 2 i 0.1787(5) 0.5774(5) 0.2089(6) 1. 0 d
O8 O2- 2 i 0.4013(4) 0.8608(5) 0.5619(6) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
As5+ 5.000
O2- -2.000
H1+ 1.000
|
1008039.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008039
loop_
_publ_author_name
'Blum, D'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Un nouvel exemple d'anion du type (X Cr~2~ O~10~) (X=As). Structure de
Ba H (As Cr~2~ O~10~)
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 726
_journal_page_last 727
_journal_paper_doi 10.1107/S0567740879004556
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'Ba H (As Cr2 O10)'
_chemical_formula_sum 'As Ba Cr2 H O10'
_chemical_name_systematic 'Barium hydrogenarsenatodichromate'
_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 115.91(5)
_cell_angle_beta 99.41(5)
_cell_angle_gamma 89.31(5)
_cell_formula_units_Z 2
_cell_length_a 7.433(3)
_cell_length_b 7.960(4)
_cell_length_c 8.038(4)
_cell_volume 421.1
_refine_ls_R_factor_all 0.045
_cod_original_formula_sum 'H As Ba Cr2 O10'
_cod_database_code 1008039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.24926(9) 0.7109(1) 0.1304(1) 1. 0 d
As1 As5+ 2 i 0.1753(1) 0.2855(1) 0.2383(1) 1. 0 d
Cr1 Cr6+ 2 i 0.4022(3) 0.8118(3) 0.7099(3) 1. 0 d
Cr2 Cr6+ 2 i 0.2184(5) 0.2583(5) 0.6214(5) 1. 0 d
O1 O2- 2 i 0.076(1) 0.399(1) 0.123(1) 1. 1 d
O2 O2- 2 i 0.123(1) 0.057(1) 0.140(1) 1. 1 d
O3 O2- 2 i 0.404(1) 0.325(1) 0.265(1) 1. 0 d
O4 O2- 2 i 0.133(1) 0.373(1) 0.464(1) 1. 0 d
O5 O2- 2 i 0.325(1) 0.742(2) 0.490(2) 1. 0 d
O6 O2- 2 i 0.250(1) 0.762(1) 0.806(2) 1. 0 d
O7 O2- 2 i 0.464(1) 0.030(1) 0.817(1) 1. 0 d
O8 O2- 2 i 0.365(2) 0.399(1) 0.809(2) 1. 0 d
O9 O2- 2 i 0.049(1) 0.182(2) 0.672(2) 1. 0 d
O10 O2- 2 i 0.331(2) 0.083(2) 0.491(2) 1. 0 d
H1 H1+ 2 i -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
As5+ 5.000
Cr6+ 6.000
O2- -2.000
H1+ 1.000
|
1008040.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008040
loop_
_publ_author_name
'Blum, D'
'Averbuch-Pouchot, M T'
'Guitel, J C'
_publ_section_title
;
Structure du tripolychromate de potassium K~2~ Cr~3~ O~10~
;
_journal_coden_ASTM ACBCAR
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first 454
_journal_page_last 456
_journal_paper_doi 10.1107/S0567740879003769
_journal_volume 35
_journal_year 1979
_chemical_formula_structural 'K2 Cr3 O10'
_chemical_formula_sum 'Cr3 K2 O10'
_chemical_name_systematic 'Dipotassium trichromate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 99.20(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.618(3)
_cell_length_b 17.791(8)
_cell_length_c 7.354(3)
_cell_volume 983.9
_refine_ls_R_factor_all 0.049
_cod_database_code 1008040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cr1 Cr6+ 4 e 0.9658(2) 0.27747(6) 0.0435(2) 1. 0 d
Cr2 Cr6+ 4 e 0.6679(1) 0.40709(6) 0.9091(2) 1. 0 d
Cr3 Cr6+ 4 e 0.8380(1) 0.49915(7) 0.2583(2) 1. 0 d
K1 K1+ 4 e 0.3662(2) 0.41376(9) 0.3457(2) 1. 0 d
K2 K1+ 4 e 0.0733(2) 0.6965(1) 0.4651(2) 1. 0 d
O1 O2- 4 e 0.119(1) 0.3079(4) 0.2037(9) 1. 0 d
O2 O2- 4 e 0.5463(8) 0.2776(3) 0.4065(7) 1. 0 d
O3 O2- 4 e 0.3166(8) 0.2636(3) 0.6379(8) 1. 0 d
O4 O2- 4 e 0.3567(6) 0.1450(3) 0.4017(6) 1. 0 d
O5 O2- 4 e 0.0373(7) 0.1403(3) 0.5139(7) 1. 0 d
O6 O2- 4 e 0.0736(7) 0.0751(3) 0.2037(7) 1. 0 d
O7 O2- 4 e 0.2816(6) 0.5083(3) 0.9817(6) 1. 0 d
O8 O2- 4 e 0.0417(7) 0.4762(4) 0.2572(9) 1. 0 d
O9 O2- 4 e 0.1709(8) 0.4170(3) 0.6676(8) 1. 0 d
O10 O2- 4 e 0.2432(9) 0.0585(4) 0.8785(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr6+ 6.000
K1+ 1.000
O2- -2.000
|
1008041.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008041
loop_
_publ_author_name
'Aleonard, S'
'le Fur, Y'
'Pontonnier, L'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Quelques Fluorures Mixtes Terre Rare - Metal Alcalin de Structures
derivees de celle de la Fluorine
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 417
_journal_page_last 427
_journal_volume 1978
_journal_year 1978
_chemical_formula_structural 'K Er F4'
_chemical_formula_sum 'Er F4 K'
_chemical_name_systematic 'Potassium erbium fluoride'
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 151
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
_cell_length_a 14.08
_cell_length_b 14.08
_cell_length_c 10.12
_cell_volume 1737.5
_cod_database_code 1008041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008042.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008042
loop_
_publ_author_name
'Aleonard, S'
'le Fur, Y'
'Pontonnier, L'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Quelques Fluorures Mixtes Terre Rare - Metal Alcalin de Structures
derivees de celle de la Fluorine
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 417
_journal_page_last 427
_journal_volume 1978
_journal_year 1978
_chemical_formula_structural 'K Y3 F10'
_chemical_formula_sum 'F10 K Y3'
_chemical_name_systematic 'Potassium triyttrium fluoride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.51
_cell_length_b 11.51
_cell_length_c 11.51
_cell_volume 1524.8
_cod_database_code 1008042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008043.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008043
loop_
_publ_author_name
'Aleonard, S'
'le Fur, Y'
'Pontonnier, L'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Quelques Fluorures Mixtes Terre Rare - Metal Alcalin de Structures
derivees de celle de la Fluorine
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 417
_journal_page_last 427
_journal_volume 1978
_journal_year 1978
_chemical_formula_structural 'K Yb3 F10'
_chemical_formula_sum 'F10 K Yb3'
_chemical_name_systematic 'Potassium triytterbium fluoride - $-beta'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 8.07
_cell_length_b 8.07
_cell_length_c 13.2
_cell_volume 744.5
_cod_database_code 1008043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008044.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008044
loop_
_publ_author_name
'Aleonard, S'
'le Fur, Y'
'Pontonnier, L'
'Gorius, M F'
'Roux, M T'
_publ_section_title
;
Quelques Fluorures Mixtes Terre Rare - Metal Alcalin de Structures
derivees de celle de la Fluorine
;
_journal_coden_ASTM ANCPAC
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first 417
_journal_page_last 427
_journal_volume 1978
_journal_year 1978
_chemical_formula_structural 'K Er3 F10'
_chemical_formula_sum 'Er3 F10 K'
_chemical_name_systematic 'Potassium trierbium fluoride - $-beta'
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 8
_symmetry_space_group_name_Hall 'C -2y'
_symmetry_space_group_name_H-M 'C 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 109.45
_cell_angle_gamma 90
_cell_formula_units_Z 16
_cell_length_a 14.08
_cell_length_b 8.137
_cell_length_c 28.28
_cell_volume 3055.1
_cod_database_code 1008044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1008045.cif | #------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008045
_chemical_name_systematic 'Potassium trithulium fluoride - $-beta'
_chemical_formula_structural 'K Tm3 F10'
_chemical_formula_sum 'F10 K Tm3'
_publ_section_title
;
Quelques Fluorures Mixtes Terre Rare - Metal Alcalin de Structures
derivees de celle de la Fluorine
;
loop_
_publ_author_name
'Aleonard, S'
'le Fur, Y'
'Pontonnier, L'
'Gorius, M F'
'Roux, M T'
_journal_name_full 'Annales de Chimie (Paris) (Vol=Year)'
_journal_coden_ASTM ANCPAC
_journal_volume 1978
_journal_year 1978
_journal_page_first 417
_journal_page_last 427
_cell_length_a 20.9
_cell_length_b 8.2
_cell_length_c 20.9
_cell_angle_alpha 90
_cell_angle_beta 109.5
_cell_angle_gamma 90
_cell_volume 3376.4
_cell_formula_units_Z 18
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
_cod_database_code 1008045
|
1008046.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008046
loop_
_publ_author_name
'Berthet, G'
'Joubert, J C'
'Bertaut, E F'
_publ_section_title
;
Vacancies ordering in new metastable orthophosphates (Co~3~ ) P~2~ O~8~
and (Mg~3~ ) P~2~ O~8~ with olivin-related structure
;
_journal_coden_ASTM ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first 98
_journal_page_last 105
_journal_volume 136
_journal_year 1972
_chemical_formula_structural 'Co3 (P O4)2'
_chemical_formula_sum 'Co3 O8 P2'
_chemical_name_systematic 'Cobalt phosphate'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2bc'
_symmetry_space_group_name_H-M 'P 1 1 21/b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 91.07
_cell_formula_units_Z 2
_cell_length_a 5.92(2)
_cell_length_b 10.334(30)
_cell_length_c 4.75(2)
_cell_volume 290.5
_refine_ls_R_factor_all 0.1
_cod_database_code 1008046
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
Co1 Co2+ 2 b 0.5 0. 0. 1. 0 d
Co2 Co2+ 4 e 0.227(8) 0.278(8) -0.017(8) 1. 0 d
P1 P5+ 4 e 0.277(8) 0.100(8) 0.430(8) 1. 0 d
O1 O2- 4 e 0.279(8) 0.081(8) -0.258(8) 1. 0 d
O2 O2- 4 e 0.246(8) 0.462(8) 0.193(8) 1. 0 d
O3 O2- 4 e 0.096(8) 0.168(8) 0.298(8) 1. 0 d
O4 O2- 4 e 0.493(8) 0.139(8) 0.258(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+ 2.000
P5+ 5.000
O2- -2.000
|
1008047.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008047
loop_
_publ_author_name
'Muller, J'
'Joubert, J C'
'Marezio, M'
_publ_section_title
;
Synthese et structure cristalline d'un nouvel oxyde mixte Fe V~2~ O~6~
H~0.5~. Relation avec la structure type Diaspore
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 367
_journal_page_last 382
_journal_paper_doi 10.1016/0022-4596(79)90179-8
_journal_volume 27
_journal_year 1979
_chemical_formula_structural 'Fe V2 O6 H0.5'
_chemical_formula_sum 'Fe H0.5 O6 V2'
_chemical_name_systematic 'Iron vanadium oxide hydroxide *'
_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 4.891(1)
_cell_length_b 9.553(2)
_cell_length_c 8.786(2)
_cell_volume 410.5
_refine_ls_R_factor_all 0.024
_cod_original_formula_sum 'H.5 Fe O6 V2'
_cod_database_code 1008047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe0 4 a 0.1531(3) 0.1449(1) 0.0868(3) 0.5 0 d
V1 V0 4 a 0.1531(3) 0.1449(1) 0.0868(3) 0.5 0 d
V2 V0 4 a 0.1498(4) 0.1465(2) 0.7488(2) 0.5 0 d
Fe2 Fe0 4 a 0.1498(4) 0.1465(2) 0.7488(2) 0.5 0 d
V3 V0 4 a -0.1462(3) 0.0540(2) 0.4136(2) 1. 0 d
O1 O0 4 a 0.028(1) 0.0063(5) 0.252(2) 1. 0 d
O2 O0 4 a 0.039(1) 0.0164(5) 0.583(2) 1. 0 d
O3 O0 4 a -0.030(1) 0.0260(5) 0.919(2) 1. 0 d
O4 O0 4 a 0.180(1) -0.2727(6) 0.100(1) 1. 0 d
O5 O0 4 a 0.157(1) -0.2304(5) 0.418(2) 1. 0 d
O6 O0 4 a 0.147(2) -0.243(1) 0.745(2) 1. 0 d
H1 H0 4 a 0.24(4) 0.32(2) 0.33(2) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe0 0.000
V0 0.000
O0 0.000
H0 0.000
|
1008048.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008048
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
_publ_section_title
;
Structural aspects of the metal-insulator transition in (Ti~0.9975~
V~0.0025~)~4~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 47
_journal_page_last 62
_journal_paper_doi 10.1016/0022-4596(79)90208-1
_journal_volume 29
_journal_year 1979
_chemical_formula_analytical '(Ti0.9975 V0.0025)4 O7'
_chemical_formula_structural 'Ti4 O7'
_chemical_formula_sum 'O7 Ti4'
_chemical_name_systematic Heptaoxotetratitanate
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M 'A -1'
_cell_angle_alpha 95.05(1)
_cell_angle_beta 95.19(1)
_cell_angle_gamma 108.76(1)
_cell_formula_units_Z 4
_cell_length_a 5.5942(6)
_cell_length_b 7.1216(8)
_cell_length_c 12.460(1)
_cell_volume 464.5
_refine_ls_R_factor_all 0.025
_cod_database_code 1008048
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 i 0.21608(4) 0.15277(3) 0.06277(2) 1. 0 d
Ti2 Ti4+ 4 i 0.21852(4) 0.65265(4) 0.06621(2) 1. 0 d
Ti3 Ti4+ 4 i 0.68355(4) 0.44001(3) 0.20118(2) 1. 0 d
Ti4 Ti4+ 4 i 0.68834(4) 0.94242(3) 0.20132(2) 1. 0 d
O1 O2- 4 i 0.1077(2) 0.8629(2) 0.0152(1) 1. 0 d
O2 O2- 4 i 0.5868(2) 0.7926(2) 0.0581(1) 1. 0 d
O3 O2- 4 i 0.8560(2) 0.4963(2) 0.0814(1) 1. 0 d
O4 O2- 4 i 0.3285(2) 0.4385(1) 0.1387(1) 1. 0 d
O5 O2- 4 i 0.5261(2) 0.1449(1) 0.1639(1) 1. 0 d
O6 O2- 4 i 0.0379(2) 0.0708(2) 0.1984(1) 1. 0 d
O7 O2- 4 i 0.2950(2) 0.7902(1) 0.2237(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.500
O2- -2.000
|
1008049.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008049
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
_publ_section_title
;
Structural aspects of the metal-insulator transition in (Ti~0.9975~
V~0.0025~)~4~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 47
_journal_page_last 62
_journal_paper_doi 10.1016/0022-4596(79)90208-1
_journal_volume 29
_journal_year 1979
_chemical_formula_analytical '(Ti0.9975 V0.0025)4 O7'
_chemical_formula_structural 'Ti4 O7'
_chemical_formula_sum 'O7 Ti4'
_chemical_name_systematic Heptaoxotetratitanate
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M 'A -1'
_cell_angle_alpha 95.00(1)
_cell_angle_beta 95.426(9)
_cell_angle_gamma 109.023(9)
_cell_formula_units_Z 4
_cell_length_a 5.5943(5)
_cell_length_b 7.1297(7)
_cell_length_c 12.484(1)
_cell_volume 464.9
_refine_ls_R_factor_all 0.031
_cod_database_code 1008049
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 i 0.21736(9) 0.15555(7) 0.06404(3) 1. 0 d
Ti2 Ti4+ 4 i 0.21720(8) 0.65514(7) 0.06595(3) 1. 0 d
Ti3 Ti4+ 4 i 0.68133(8) 0.44247(7) 0.20064(4) 1. 0 d
Ti4 Ti4+ 4 i 0.68747(8) 0.94245(7) 0.19977(4) 1. 0 d
O1 O2- 4 i 0.1085(4) 0.8615(3) 0.0159(2) 1. 0 d
O2 O2- 4 i 0.5862(4) 0.7938(3) 0.0569(2) 1. 0 d
O3 O2- 4 i 0.8536(4) 0.4968(3) 0.0798(2) 1. 0 d
O4 O2- 4 i 0.3238(4) 0.4397(3) 0.1396(2) 1. 0 d
O5 O2- 4 i 0.5271(4) 0.1436(3) 0.1654(2) 1. 0 d
O6 O2- 4 i 0.0398(4) 0.0708(3) 0.1978(2) 1. 0 d
O7 O2- 4 i 0.2909(4) 0.7856(3) 0.2234(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.500
O2- -2.000
|
1008050.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008050
loop_
_publ_author_name
'Hodeau, J L'
'Marezio, M'
_publ_section_title
;
Structural aspects of the metal-insulator transition in (Ti~0.9975~
V~0.0025~)~4~ O~7~
;
_journal_coden_ASTM JSSCBI
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 47
_journal_page_last 62
_journal_paper_doi 10.1016/0022-4596(79)90208-1
_journal_volume 29
_journal_year 1979
_chemical_formula_analytical '(Ti0.9975 V0.0025)4 O7'
_chemical_formula_structural 'Ti4 O7'
_chemical_formula_sum 'O7 Ti4'
_chemical_name_systematic Heptaoxotetratitanate
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M 'A -1'
_cell_angle_alpha 95.056(2)
_cell_angle_beta 95.550(5)
_cell_angle_gamma 109.676(5)
_cell_formula_units_Z 4
_cell_length_a 5.6235(3)
_cell_length_b 7.1984(4)
_cell_length_c 12.4018(5)
_cell_volume 466.6
_refine_ls_R_factor_all 0.022
_cod_database_code 1008050
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 i 0.23627(6) 0.16307(5) 0.06822(3) 1. 0 d
Ti2 Ti4+ 4 i 0.21306(6) 0.67121(5) 0.06565(3) 1. 0 d
Ti3 Ti4+ 4 i 0.66984(6) 0.43872(5) 0.19383(3) 1. 0 d
Ti4 Ti4+ 4 i 0.70556(6) 0.94939(5) 0.20431(3) 1. 0 d
O1 O2- 4 i 0.1079(3) 0.8615(2) 0.0168(1) 1. 0 d
O2 O2- 4 i 0.5799(3) 0.7970(2) 0.0620(1) 1. 0 d
O3 O2- 4 i 0.8570(3) 0.4966(2) 0.0744(1) 1. 0 d
O4 O2- 4 i 0.3160(3) 0.4448(2) 0.1419(1) 1. 0 d
O5 O2- 4 i 0.5278(3) 0.1364(2) 0.1688(1) 1. 0 d
O6 O2- 4 i 0.0373(3) 0.0709(2) 0.1977(1) 1. 0 d
O7 O2- 4 i 0.2846(3) 0.7796(2) 0.2226(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 3.500
O2- -2.000
|
1008051.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008051
loop_
_publ_author_name
'Sleight, A W'
'Bouchard, R J'
_publ_section_title
;
A new cubic K Sb O~3~ derivative structure with interpenetrating
networks. Crystal structure of Bi~3~ Ga Sb~2~ O~11~
;
_journal_coden_ASTM INOCAJ
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2314
_journal_page_last 2316
_journal_paper_doi 10.1021/ic50128a019
_journal_volume 12
_journal_year 1973
_chemical_formula_structural 'Bi3 Ga Sb2 O11'
_chemical_formula_sum 'Bi3 Ga O11 Sb2'
_chemical_name_systematic 'Tribismuth gallium oxide diantimonate'
_space_group_IT_number 201
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-P 2ab 2bc 3'
_symmetry_space_group_name_H-M 'P n -3 :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.4907(2)
_cell_length_b 9.4907(2)
_cell_length_c 9.4907(2)
_cell_volume 854.9
_refine_ls_R_factor_all 0.051
_cod_original_sg_symbol_H-M 'P n -3 Z'
_cod_database_code 1008051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2-y,z
y,z,x
1/2-y,1/2-z,x
y,1/2-z,1/2-x
1/2-y,z,1/2-x
z,x,y
1/2-z,x,1/2-y
1/2-z,1/2-x,y
z,1/2-x,1/2-y
-x,-y,-z
-x,1/2+y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2+y,-z
-y,-z,-x
1/2+y,1/2+z,-x
-y,1/2+z,1/2+x
1/2+y,-z,1/2+x
-z,-x,-y
1/2+z,-x,1/2+y
1/2+z,1/2+x,-y
-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
Bi1 Bi3+ 8 e 0.3816(7) 0.3816 0.3816 1. 0 d
Bi2 Bi3+ 4 b 0. 0. 0. 1. 0 d
Ga1 Ga3+ 12 g 0.594(1) 0.75 0.25 0.3333 0 d
Sb1 Sb5+ 12 g 0.594(1) 0.75 0.25 0.6667 0 d
O1 O2- 8 e 0.136(8) 0.136 0.136 1. 0 d
O2 O2- 12 g 0.601(9) 0.25 0.25 1. 0 d
O3 O2- 24 h 0.594(7) 0.530(14) 0.248(6) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
Ga3+ 3.000
Sb5+ 5.000
O2- -2.000
|