The material described by NbOF3 crystallizes in the tetragonal P4_1 space group. Nb(1) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. O(1) is bonded in a single-bond geometry to one Nb(1) atom. 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 bent 150 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.668
_cell_length_c   9.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.299
_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  0.607  0.915  0.500  1.0
  Nb  Nb1  1  0.915  0.393  0.250  1.0
  Nb  Nb2  1  0.085  0.607  0.750  1.0
  Nb  Nb3  1  0.393  0.085  1.000  1.0
  O  O4  1  0.574  0.172  0.590  1.0
  O  O5  1  0.828  0.574  0.840  1.0
  O  O6  1  0.172  0.426  0.340  1.0
  O  O7  1  0.426  0.828  0.090  1.0
  F  F8  1  0.563  0.298  0.127  1.0
  F  F9  1  0.655  0.072  0.880  1.0
  F  F10  1  0.702  0.563  0.377  1.0
  F  F11  1  0.810  0.069  0.344  1.0
  F  F12  1  0.928  0.655  0.131  1.0
  F  F13  1  0.931  0.810  0.594  1.0
  F  F14  1  0.069  0.190  0.094  1.0
  F  F15  1  0.072  0.345  0.630  1.0
  F  F16  1  0.190  0.931  0.844  1.0
  F  F17  1  0.298  0.437  0.877  1.0
  F  F18  1  0.345  0.928  0.381  1.0
  F  F19  1  0.437  0.702  0.627  1.0
[/CIF]
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The material described by NbOF3 crystallizes in the tetragonal P4_1 space group. Nb(1) is bonded to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. O(1) is bonded in a single-bond geometry to one Nb(1) atom. 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 bent 150 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.668
_cell_length_c   9.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.299
_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  0.607  0.915  0.500  1.0
  Nb  Nb1  1  0.915  0.393  0.250  1.0
  Nb  Nb2  1  0.085  0.607  0.750  1.0
  Nb  Nb3  1  0.393  0.085  1.000  1.0
  O  O4  1  0.574  0.172  0.590  1.0
  O  O5  1  0.828  0.574  0.840  1.0
  O  O6  1  0.172  0.426  0.340  1.0
  O  O7  1  0.426  0.828  0.090  1.0
  F  F8  1  0.563  0.298  0.127  1.0
  F  F9  1  0.655  0.072  0.880  1.0
  F  F10  1  0.702  0.563  0.377  1.0
  F  F11  1  0.810  0.069  0.344  1.0
  F  F12  1  0.928  0.655  0.131  1.0
  F  F13  1  0.931  0.810  0.594  1.0
  F  F14  1  0.069  0.190  0.094  1.0
  F  F15  1  0.072  0.345  0.630  1.0
  F  F16  1  0.190  0.931  0.844  1.0
  F  F17  1  0.298  0.437  0.877  1.0
  F  F18  1  0.345  0.928  0.381  1.0
  F  F19  1  0.437  0.702  0.627  1.0
[/CIF]
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