source: Tutorials/Magnetic-II/data/Cr2WO6.cif @ 3694

Last change on this file since 3694 was 3627, checked in by vondreele, 4 years ago

new magnetic tutorial

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1
2#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
3data_20314-ICSD
4_database_code_ICSD 20314
5_audit_creation_date 1980-01-01
6_audit_update_record 2007-04-01
7_chemical_name_systematic 'Tungsten dichromium(IV) oxide'
8_chemical_formula_structural 'W Cr2 O6'
9_chemical_formula_sum 'Cr2 O6 W1'
10_chemical_name_structure_type ZnSb2O6
11_exptl_crystal_density_diffrn 6.89
12_publ_section_title
13
14;
15About the interaction between the trioxides of molybdenum and tungsten and
16iron and chromium sesquioxides
17;
18loop_
19_citation_id
20_citation_journal_full
21_citation_year
22_citation_journal_volume
23_citation_page_first
24_citation_page_last
25_citation_journal_id_ASTM
26primary 'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy' 1966 2 151 154
27IVNMAW
28loop_
29_publ_author_name
30'Trunov, V.K.'
31'Kovba, L.M.'
32_cell_length_a 4.571
33_cell_length_b 4.571
34_cell_length_c 8.853
35_cell_angle_alpha 90.
36_cell_angle_beta 90.
37_cell_angle_gamma 90.
38_cell_volume 184.97
39_cell_formula_units_Z 2
40_symmetry_space_group_name_H-M 'P 42/m n m'
41_symmetry_Int_Tables_number 136
42_refine_ls_R_factor_all 0.06
43loop_
44_symmetry_equiv_pos_site_id
45_symmetry_equiv_pos_as_xyz
461 '-y+1/2, x+1/2, -z+1/2'
472 'y+1/2, -x+1/2, -z+1/2'
483 'y, x, -z'
494 '-y, -x, -z'
505 'y+1/2, -x+1/2, z+1/2'
516 '-y+1/2, x+1/2, z+1/2'
527 '-y, -x, z'
538 'y, x, z'
549 'x+1/2, -y+1/2, -z+1/2'
5510 '-x+1/2, y+1/2, -z+1/2'
5611 'x, y, -z'
5712 '-x, -y, -z'
5813 '-x+1/2, y+1/2, z+1/2'
5914 'x+1/2, -y+1/2, z+1/2'
6015 '-x, -y, z'
6116 'x, y, z'
62loop_
63_atom_type_symbol
64_atom_type_oxidation_number
65W6+ 6
66Cr3+ 3
67O2- -2
68loop_
69_atom_site_label
70_atom_site_type_symbol
71_atom_site_symmetry_multiplicity
72_atom_site_Wyckoff_symbol
73_atom_site_fract_x
74_atom_site_fract_y
75_atom_site_fract_z
76_atom_site_B_iso_or_equiv
77_atom_site_occupancy
78_atom_site_attached_hydrogens
79W1 W6+ 2 a 0 0 0 . 1. 0
80Cr1 Cr3+ 4 e 0 0 0.333 . 1. 0
81O1 O2- 4 f 0.308 0.308 0 . 1. 0
82O2 O2- 8 j 0.308 0.308 0.333 . 1. 0
83#End of TTdata_20314-ICSD
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