#------------------------------------------------------------------------------
#$Date: 2023-04-11 16:53:02 +0100 (Tue, 11 Apr 2023) $
#$Revision: 282566 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3000352
loop_
_publ_author_name
'Wilson, Catrina E.'
'Gibson, Amanda E.'
'Cuillier, Paul M.'
'Li, Cheng-Han'
'Crosby, Patrice H.N.'
'Trigg, Edward B.'
'Najmr, Stan'
'Murray, Christopher B.'
'Jinschek, Joerg R.'
'Doan-Nguyen, Vicky'
_publ_section_title
;
 Local structure elucidation of tungsten- substituted vanadium dioxide
 (V1-xWxO2)
;
_journal_name_full               'Scientific Reports'
_journal_page_first              14767
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'O V0.448 W0.052'
_chemical_formula_weight         48.36
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.569537
_cell_length_b                   4.569537
_cell_length_c                   2.87232
_cell_volume                     59.976
_exptl_crystal_density_diffrn    5.3560
_pd_phase_name                   P42/mnm
_pd_prep_temperature             298
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            W0p104V0p896O2_F_AG49_P42overmnm_01_3p844.cif
_cod_data_source_block           P42/mnm
_cod_depositor_comments
'Releasing structure 3000352 into public domain as published material.'
_cod_database_code               3000352
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-y,1/2+x,1/2+z
3 -x,-y,z
4 1/2+y,1/2-x,1/2+z
5 1/2-x,1/2+y,1/2+z
6 -y,-x,z
7 1/2+x,1/2-y,1/2+z
8 y,x,z
9 -x,-y,-z
10 1/2+y,1/2-x,1/2-z
11 x,y,-z
12 1/2-y,1/2+x,1/2-z
13 1/2+x,1/2-y,1/2-z
14 y,x,-z
15 1/2-x,1/2+y,1/2-z
16 -y,-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
V1 V3+ 0.00000 0.00000 0.00000 0.8963 Uani 0.010 2
O2 O2- 0.29861(24) 0.29861 0.00000 1.000 Uani 0.003 4
W3 W6+ 0.00000 0.00000 0.00000 0.1037 Uani 0.010 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V1 0.00945(28) 0.00945(28) 0.0098(4) 0.0017(3) 0.0000 0.0000
O2 0.0020(6) 0.0020(6) 0.0042(9) 0.0007(7) 0.0000 0.0000
W3 0.00945(28) 0.00944684 0.0098(4) 0.0017(3) 0.00000 0.0000
loop_
_atom_type_symbol
_atom_type_number_in_cell
O2- 4
V3+ 1.793
W6+ 0.207