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#$Date: 2025-01-08 17:08:34 +0200 (Wed, 08 Jan 2025) $
#$Revision: 297227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548820.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_1548820
loop_
_publ_author_name
'Zhao, Qing'
'Kulik, Heather J.'
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U
;
_journal_coden_ASTM              JCTCCE
_journal_issue                   2
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              670
_journal_page_last               683
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_volume                  14
_journal_year                    2018
_chemical_formula_structural     'Mo O2'
_chemical_formula_sum            'Mo O2'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Molybdenum(V) oxide'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             2005-04-01
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8473(3)
_cell_length_b                   4.8473(3)
_cell_length_c                   2.8136(3)
_cell_volume                     66.109(9)
_exptl_crystal_density_diffrn    6.43
_refine_ls_R_factor_all          0.0446
_cod_data_source_file            MoO2.cif
_cod_data_source_block           99714-ICSD
_cod_original_cell_volume        66.11
_cod_original_formula_sum        'Mo1 O2'
_cod_related_same_structure_entry_code 1533435
_cod_database_code               1548820
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y+1/2, x+1/2, -z+1/2'
2 'y+1/2, -x+1/2, -z+1/2'
3 'y, x, -z'
4 '-y, -x, -z'
5 'y+1/2, -x+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 '-y, -x, z'
8 'y, x, z'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, -z+1/2'
11 'x, y, -z'
12 '-x, -y, -z'
13 '-x+1/2, y+1/2, z+1/2'
14 'x+1/2, -y+1/2, z+1/2'
15 '-x, -y, z'
16 'x, y, z'
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 Mo4+ 2 a 0 0 0 0.025 1. 0
O1 O2- 4 f 0.3018(7) 0.3018(7) 0 0.025 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4
O2- -2
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
_citation_doi
_citation_title
_citation_coordinate_linkage
primary 'Materials Chemistry and Physics' 2004 87 142 148 MCHPDR
10.1016/j.matchemphys.2004.05.025
;
 Thermal decomposition of the methoxide complexes Mo O (O Me)4, Re4 O6 (O Me)12
 and (Re1-x Mox) O6 (O Me)12 (0.24 < x < 0.55)
;
yes
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2025-01-08T15:17:04+02:00
;
 Updated bibliographic information. Added more details to the CITATION data
 loop.
;
2 'Vaitkus, Antanas' 2025-01-08T17:05:50+02:00
;
 Marked entry as describing the same crystal as entry 1533435.
;
