#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_76651-ICSD
_database_code_ICSD 76651
_audit_creation_date 2001-07-16
_audit_update_record 2008-08-01
_chemical_name_systematic 'Molybdenum oxide'
_chemical_formula_structural 'Mo O3'
_chemical_formula_sum 'Mo1 O3'
_chemical_name_structure_type MoO3
_chemical_name_mineral Molybdite
_exptl_crystal_density_diffrn 4.71
_publ_section_title 'On the crystal structure of molybdenum trioxide'
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)' 1950 4 793 794 ACSAA4
loop_
_publ_author_name
'Andersson, G.'
'Magneli, A.'
_cell_length_a 13.855
_cell_length_b 3.701
_cell_length_c 3.962
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 203.16
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo6+ 6
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
_atom_site_attached_hydrogens
Mo1 Mo6+ 4 c 0.0998 0.25 0.0847 . 1. 0
O1 O2- 4 c 0.435 0.25 0.525 . 1. 0
O2 O2- 4 c 0.1 0.25 0.56 . 1. 0
O3 O2- 4 c 0.23 0.25 0.015 . 1. 0
#End of TTdata_76651-ICSD