The material described by NbO2F crystallizes in the monoclinic P2/c space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. F(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF file [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.625
_cell_length_c   7.676
_cell_angle_alpha   88.341
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.624
_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  0.000  0.500  0.000  1.0
  Nb  Nb1  1  0.500  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.500  0.500  1.0
  Nb  Nb3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.220  0.220  0.530  1.0
  O  O5  1  0.068  0.500  0.250  1.0
  O  O6  1  0.220  0.780  0.970  1.0
  O  O7  1  0.568  0.000  0.750  1.0
  O  O8  1  0.432  0.000  0.250  1.0
  O  O9  1  0.780  0.220  0.030  1.0
  O  O10  1  0.932  0.500  0.750  1.0
  O  O11  1  0.780  0.780  0.470  1.0
  F  F12  1  0.295  0.705  0.550  1.0
  F  F13  1  0.705  0.705  0.050  1.0
  F  F14  1  0.295  0.295  0.950  1.0
  F  F15  1  0.705  0.295  0.450  1.0
[/CIF]
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The material described by NbO2F crystallizes in the monoclinic P2/c space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 19-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Nb(2) atoms. F(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF file [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.506
_cell_length_b   5.625
_cell_length_c   7.676
_cell_angle_alpha   88.341
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.624
_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  0.000  0.500  0.000  1.0
  Nb  Nb1  1  0.500  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.500  0.500  1.0
  Nb  Nb3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.220  0.220  0.530  1.0
  O  O5  1  0.068  0.500  0.250  1.0
  O  O6  1  0.220  0.780  0.970  1.0
  O  O7  1  0.568  0.000  0.750  1.0
  O  O8  1  0.432  0.000  0.250  1.0
  O  O9  1  0.780  0.220  0.030  1.0
  O  O10  1  0.932  0.500  0.750  1.0
  O  O11  1  0.780  0.780  0.470  1.0
  F  F12  1  0.295  0.705  0.550  1.0
  F  F13  1  0.705  0.705  0.050  1.0
  F  F14  1  0.295  0.295  0.950  1.0
  F  F15  1  0.705  0.295  0.450  1.0
[/CIF]
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