#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2102011.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_2102011
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'
_[local]_cod_chemical_formula_sum_orig 'F1 Nb1 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-3c
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   4.8552(3)
_cell_length_b                   4.8552(3)
_cell_length_c                   13.7000(14)
_cell_volume                     279.68(2)
_diffrn_radiation_wavelength     .3738
_[local]_cod_data_source_file    ad0088.cif
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 .0315(7)
O .3674(6) 0 .25 .0127(13)
F .3674(6) 0 .25 .0127(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb O 1.9190(10)
Nb F 1.991(2)
Nb Nb 3.6154(4)
O F 2.671(4)
O F 2.672(3)
O F 2.755(2)
O F 2.756(2)
O F 2.912(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O Nb F 88.20(10)
O Nb F 91.80(10)
O Nb F 180.0(2)
Nb O Nb 140.8(2)
_cod_database_code 2102011