The crystal structure described by NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), two equivalent O(3), one F(2), and two equivalent F(1) atoms to form NbO3F3 octahedra that share corners with two equivalent Nb(1)O3F3 octahedra and corners with four equivalent Nb(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(2) atom to form NbO5F octahedra that share corners with two equivalent Nb(2)O5F octahedra and corners with four equivalent Nb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   4.008
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.415
_symmetry_Int_Tables_number   1
_cell_volume   127.621
_cell_formula_units_Z   2
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  0.521  0.479  0.000  1.0
  Nb  Nb1  1  0.995  0.005  0.000  1.0
  O  O2  1  0.000  1.000  0.500  1.0
  O  O3  1  0.747  0.253  0.000  1.0
  O  O4  1  0.742  0.749  0.000  1.0
  O  O5  1  0.251  0.258  0.000  1.0
  F  F6  1  0.493  0.507  0.500  1.0
  F  F7  1  0.252  0.748  0.000  1.0
[/CIF]
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The crystal structure described by NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), two equivalent O(3), one F(2), and two equivalent F(1) atoms to form NbO3F3 octahedra that share corners with two equivalent Nb(1)O3F3 octahedra and corners with four equivalent Nb(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Nb site, Nb(2) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(2) atom to form NbO5F octahedra that share corners with two equivalent Nb(2)O5F octahedra and corners with four equivalent Nb(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.646
_cell_length_b   5.646
_cell_length_c   4.008
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.415
_symmetry_Int_Tables_number   1
_cell_volume   127.621
_cell_formula_units_Z   2
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  0.521  0.479  0.000  1.0
  Nb  Nb1  1  0.995  0.005  0.000  1.0
  O  O2  1  0.000  1.000  0.500  1.0
  O  O3  1  0.747  0.253  0.000  1.0
  O  O4  1  0.742  0.749  0.000  1.0
  O  O5  1  0.251  0.258  0.000  1.0
  F  F6  1  0.493  0.507  0.500  1.0
  F  F7  1  0.252  0.748  0.000  1.0
[/CIF]
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