#------------------------------------------------------------------------------
#$Date: 2023-04-11 18:12:07 +0200 (Tue 11 de Apr de 2023) $
#$Revision: 282583 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3000378
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            'O2 Sc0.018 V0.982'
_chemical_formula_weight         82.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.6028
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.754162
_cell_length_b                   4.527055
_cell_length_c                   5.384134
_cell_volume                     118.153
_exptl_crystal_density_diffrn    4.6567
_pd_phase_name                   P21/c
_journal_article_reference       https://doi.org/10.1038/s41598-022-18575-0
_cod_data_source_file            Sc0p0175V0p9825O2_F_PC8_P21overc_01_8p185.cif
_cod_data_source_block           P21/c
_cod_depositor_comments
'Releasing structure 3000378 into public domain as published material.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3000378
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_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+ 0.2390 0.9793 0.0262 0.982500 Uiso 0.0008 4
O1 O2- 0.1027(19) 0.2116(18) 0.2067(18) 1.000 Uiso 0.0063(9) 4
O2 O2- 0.4039(19) 0.7094(18) 0.3017(18) 1.000 Uiso 0.0063 4
Sc1 Sc3+ 0.2390(4) 0.9793(4) 0.0262(4) 0.0175000 Uiso 0.0008(5) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
O2- 8
Sc3+ 0.07
V3+ 3.93
