#(C) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_647610-ICSD
_database_code_ICSD 647610
_audit_creation_date 2020-08-01
_chemical_name_common 'Vanadium dioxide'
_chemical_formula_structural 'V O2'
_chemical_formula_sum 'O2 V1'
_chemical_name_structure_type MoO2#VO2
_exptl_crystal_density_diffrn 4.67
_citation_title
'Crystal chemistry of metal dioxides with rutile-related structures'
_publ_section_comment 'Cell and Type only determined'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Inorganic Chemistry' 1969 8 841 849 INOCAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Rogers, D.B.'
primary 'Shannon, R.D.'
primary 'Sleight, A.W.'
primary 'Gillson, J.L.'
_cell_length_a 5.7515(7)
_cell_length_b 4.5252(5)
_cell_length_c 5.3819(8)
_cell_angle_alpha 90.
_cell_angle_beta 122.6
_cell_angle_gamma 90.
_cell_volume 118.
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4
O2- -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_B_iso_or_equiv
_atom_site_occupancy
V1 V4+ 4 e 0.239 0.979 0.026 . 1.
O1 O2- 4 e 0.106 0.212 0.209 . 1.
O2 O2- 4 e 0.401 0.703 0.299 . 1.
#End of TTdata_647610-ICSD