The compound described by NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(7), one F(2), and one F(4) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(2), and one F(3) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the third Nb site, Nb(3) is bonded to one O(2), one O(5), one O(6), one O(8), one F(1), and one F(3) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Nb(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.563
_cell_length_b   5.679
_cell_length_c   13.838
_cell_angle_alpha   92.798
_cell_angle_beta   89.185
_cell_angle_gamma   118.475
_symmetry_Int_Tables_number   1
_cell_volume   383.811
_cell_formula_units_Z   6
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  0.323  0.661  0.583  1.0
  Nb  Nb1  1  0.972  0.984  0.750  1.0
  Nb  Nb2  1  0.622  0.293  0.918  1.0
  Nb  Nb3  1  0.677  0.339  0.417  1.0
  Nb  Nb4  1  0.378  0.707  0.082  1.0
  Nb  Nb5  1  0.028  0.016  0.250  1.0
  O  O6  1  0.668  0.834  0.666  1.0
  O  O7  1  0.666  0.834  0.169  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.172  0.836  0.666  1.0
  O  O10  1  0.828  0.164  0.334  1.0
  O  O11  1  0.846  0.176  0.833  1.0
  O  O12  1  0.154  0.824  0.167  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.500  0.500  0.500  1.0
  O  O15  1  0.332  0.166  0.334  1.0
  O  O16  1  0.334  0.166  0.831  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  F  F18  1  0.000  0.500  0.000  1.0
  F  F19  1  0.833  0.667  0.334  1.0
  F  F20  1  0.836  0.668  0.834  1.0
  F  F21  1  0.500  0.000  0.500  1.0
  F  F22  1  0.164  0.332  0.166  1.0
  F  F23  1  0.167  0.333  0.666  1.0
[/CIF]
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The compound described by NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(3), one O(4), one O(7), one F(2), and one F(4) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(4), one O(5), one F(2), and one F(3) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. In the third Nb site, Nb(3) is bonded to one O(2), one O(5), one O(6), one O(8), one F(1), and one F(3) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the third O site, O(3) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the eighth O site, O(8) is bonded in a linear geometry to two equivalent Nb(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Nb(3) atoms. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.563
_cell_length_b   5.679
_cell_length_c   13.838
_cell_angle_alpha   92.798
_cell_angle_beta   89.185
_cell_angle_gamma   118.475
_symmetry_Int_Tables_number   1
_cell_volume   383.811
_cell_formula_units_Z   6
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  0.323  0.661  0.583  1.0
  Nb  Nb1  1  0.972  0.984  0.750  1.0
  Nb  Nb2  1  0.622  0.293  0.918  1.0
  Nb  Nb3  1  0.677  0.339  0.417  1.0
  Nb  Nb4  1  0.378  0.707  0.082  1.0
  Nb  Nb5  1  0.028  0.016  0.250  1.0
  O  O6  1  0.668  0.834  0.666  1.0
  O  O7  1  0.666  0.834  0.169  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.172  0.836  0.666  1.0
  O  O10  1  0.828  0.164  0.334  1.0
  O  O11  1  0.846  0.176  0.833  1.0
  O  O12  1  0.154  0.824  0.167  1.0
  O  O13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.500  0.500  0.500  1.0
  O  O15  1  0.332  0.166  0.334  1.0
  O  O16  1  0.334  0.166  0.831  1.0
  O  O17  1  0.500  0.000  0.000  1.0
  F  F18  1  0.000  0.500  0.000  1.0
  F  F19  1  0.833  0.667  0.334  1.0
  F  F20  1  0.836  0.668  0.834  1.0
  F  F21  1  0.500  0.000  0.500  1.0
  F  F22  1  0.164  0.332  0.166  1.0
  F  F23  1  0.167  0.333  0.666  1.0
[/CIF]
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