#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102009.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_2102009
loop_
_publ_author_name
'Carlson, Stefan'
'Larsson, Ann-Kristin'
'Rohrer, Franziska E.'
_publ_section_title
;
 High-pressure transformations of NbO~2~F
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              189
_journal_page_last               196
_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                   5.1232(4)
_cell_length_b                   5.1232(4)
_cell_length_c                   13.6017(17)
_cell_volume                     309.18(5)
_diffrn_radiation_wavelength     .3738
_[local]_cod_data_source_file    ad0088.cif
_[local]_cod_data_source_block   3.20
_[local]_cod_cif_authors_sg_H-M  R-3c
_[local]_cod_chemical_formula_sum_orig 'F1 Nb1 O2'
_cod_original_cell_volume        309.18(2)
_cod_database_code               2102009
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 .0208(5)
O .3912(8) 0 .25 .0074(18)
F .3912(8) 0 .25 .0074(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb O 1.945(2)
Nb F 1.945(5)
Nb Nb 3.7267
O F 2.737(5)
O F 2.738(4)
O F 2.763(3)
O F 2.764(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O Nb F 89.50(10)
O Nb F 90.50(10)
O Nb F 180.0(7)
Nb O Nb 146.7(2)
_journal_paper_doi 10.1107/S0108768199015311