The structure described by NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. Nb(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles range from 13-32°. O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the CIF file [CIF]
data_NbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   5.770
_cell_length_c   9.328
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.891
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nb  Nb0  1  0.150  0.916  0.358  1.0
  Nb  Nb1  1  0.350  0.084  0.858  1.0
  Nb  Nb2  1  0.850  0.416  0.142  1.0
  Nb  Nb3  1  0.650  0.584  0.642  1.0
  O  O4  1  0.513  0.872  0.744  1.0
  O  O5  1  0.987  0.128  0.244  1.0
  O  O6  1  0.487  0.372  0.756  1.0
  O  O7  1  0.013  0.628  0.256  1.0
  F  F8  1  0.850  0.843  0.497  1.0
  F  F9  1  0.208  0.882  0.999  1.0
  F  F10  1  0.019  0.118  0.762  1.0
  F  F11  1  0.481  0.882  0.262  1.0
  F  F12  1  0.292  0.118  0.499  1.0
  F  F13  1  0.650  0.157  0.997  1.0
  F  F14  1  0.150  0.343  0.003  1.0
  F  F15  1  0.792  0.382  0.501  1.0
  F  F16  1  0.981  0.618  0.738  1.0
  F  F17  1  0.519  0.382  0.238  1.0
  F  F18  1  0.708  0.618  0.001  1.0
  F  F19  1  0.350  0.657  0.503  1.0
[/CIF]
.
The structure described by NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. Nb(1) is bonded to two equivalent O(1), one F(2), one F(3), and two equivalent F(1) atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles range from 13-32°. O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the CIF file [CIF]
data_NbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   5.770
_cell_length_c   9.328
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.891
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nb  Nb0  1  0.150  0.916  0.358  1.0
  Nb  Nb1  1  0.350  0.084  0.858  1.0
  Nb  Nb2  1  0.850  0.416  0.142  1.0
  Nb  Nb3  1  0.650  0.584  0.642  1.0
  O  O4  1  0.513  0.872  0.744  1.0
  O  O5  1  0.987  0.128  0.244  1.0
  O  O6  1  0.487  0.372  0.756  1.0
  O  O7  1  0.013  0.628  0.256  1.0
  F  F8  1  0.850  0.843  0.497  1.0
  F  F9  1  0.208  0.882  0.999  1.0
  F  F10  1  0.019  0.118  0.762  1.0
  F  F11  1  0.481  0.882  0.262  1.0
  F  F12  1  0.292  0.118  0.499  1.0
  F  F13  1  0.650  0.157  0.997  1.0
  F  F14  1  0.150  0.343  0.003  1.0
  F  F15  1  0.792  0.382  0.501  1.0
  F  F16  1  0.981  0.618  0.738  1.0
  F  F17  1  0.519  0.382  0.238  1.0
  F  F18  1  0.708  0.618  0.001  1.0
  F  F19  1  0.350  0.657  0.503  1.0
[/CIF]
.