V2O3.cif

#(C) 2013 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
data_647605-ICSD
_database_code_ICSD 647605
_audit_creation_date 2008-07-07
_audit_update_record 2009-08-01
_chemical_name_systematic 'Vanadium(III) oxide'
_chemical_formula_structural 'V2 O3'
_chemical_formula_sum 'O3 V2'
_exptl_crystal_density_diffrn 5.05
_publ_section_title 'Studies on vanadium oxides. I. Phase analysis'
_publ_section_comment

;
Cell and Type only determined by the author(s). Coordinates estimated by the
editor in analogy to isotypic compounds.
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Chemica Scandinavica (1-27,1973-42,1988)' 1954 8 1599 1606 ACSAA4
loop_
_publ_author_name
'Andersson, G.'
_cell_length_a 5.467
_cell_length_b 5.467
_cell_length_c 5.467
_cell_angle_alpha 53.74
_cell_angle_beta 53.74
_cell_angle_gamma 53.74
_cell_volume 98.63
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'R -3 c R'
_symmetry_Int_Tables_number 167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x+1/2, -z+1/2, -y+1/2'
2 '-z+1/2, -y+1/2, -x+1/2'
3 '-y+1/2, -x+1/2, -z+1/2'
4 'x+1/2, z+1/2, y+1/2'
5 'z+1/2, y+1/2, x+1/2'
6 'y+1/2, x+1/2, z+1/2'
7 '-z, -x, -y'
8 '-y, -z, -x'
9 '-x, -y, -z'
10 'z, x, y'
11 'y, z, x'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2
V3+ 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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 6 e 0.55 -0.05 0.25 . 1. 0
V1 V3+ 4 c 0.35 0.35 0.35 . 1. 0
#End of TTdata_647605-ICSD