#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102008
loop_
_publ_author_name
'Carlson, Stefan'
'Larsson, Ann-Kristin'
'Rohrer, Franziska E.'
_publ_section_title
;
 High-pressure transformations of NbO₂F
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              189
_journal_page_last               196
_journal_paper_doi               10.1107/S0108768199015311
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'F Nb O2'
_chemical_formula_weight         143.9
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   5.2357(3)
_cell_length_b                   5.2357(3)
_cell_length_c                   13.5542(12)
_cell_volume                     321.78(4)
_diffrn_radiation_wavelength     .3738
_cod_data_source_file            ad0088.cif
_cod_data_source_block           1.96
_cod_original_cell_volume        321.78(2)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'F1 Nb1 O2'
_cod_database_code               2102008
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nb 0 0 0 .0266(8)
O .4112(9) 0 .25 .0031(18)
F .4112(9) 0 .25 .0031(18)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O Nb F 89.6(2)
O Nb F 90.4(2)
O Nb F 180.0(5)
Nb O Nb 152.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb O 1.9430(10)
Nb F 1.944(4)
Nb Nb 3.7737(3)
O F 2.739(6)
O F 2.757(3)
O F 2.758(4)
O F 3.119(4)
