#------------------------------------------------------------------------------
#$Date: 2018-01-28 02:21:48 +0200 (Sun, 28 Jan 2018) $
#$Revision: 205801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/88/1548821.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_1548821
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_name_full               'Journal of chemical theory and computation'
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_year                    2018
_chemical_formula_structural     'Nb O2'
_chemical_formula_sum            'Nb O2'
_chemical_name_structure_type    Rutile-TiO2
_chemical_name_systematic        'Niobium(IV) oxide - HT'
_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             1995-10-17
_audit_update_record             2006-04-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.8463(1)
_cell_length_b                   4.8463(1)
_cell_length_c                   3.0315(1)
_cell_measurement_temperature    1273.
_cell_volume                     71.200(3)
_exptl_crystal_density_diffrn    5.83
_refine_ls_R_factor_all          0.043
_cod_data_source_file            NbO2.cif
_cod_data_source_block           75198-ICSD
_cod_original_cell_volume        71.2
_cod_original_formula_sum        'Nb1 O2'
_cod_database_code               1548821
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_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nb1 Nb4+ 0.0221(5) 0.0221(5) 0.034(1) 0.0008(6) 0 0
O1 O2- 0.0309(6) 0.0309(6) 0.0266(8) -0.0097(5) 0 0
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_occupancy
_atom_site_attached_hydrogens
Nb1 Nb4+ 2 a 0 0 0 1. 0
O1 O2- 4 f 0.2924(2) 0.2924(2) 0 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb4+ 4
O2- -2
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 1994 9 14
