The compound described by NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(3), two equivalent O(1), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Nb site, Nb(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(2) atoms. 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 Crystallographic Information File (CIF) [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.794
_cell_length_b   9.794
_cell_length_c   9.794
_cell_angle_alpha   145.641
_cell_angle_beta   133.473
_cell_angle_gamma   59.101
_symmetry_Int_Tables_number   1
_cell_volume   381.331
_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  0.083  0.814  0.731  1.0
  Nb  Nb1  1  0.583  0.852  0.269  1.0
  Nb  Nb2  1  0.417  0.148  0.731  1.0
  Nb  Nb3  1  0.917  0.186  0.269  1.0
  Nb  Nb4  1  0.750  0.567  0.817  1.0
  Nb  Nb5  1  0.250  0.433  0.183  1.0
  O  O6  1  0.331  0.831  0.000  1.0
  O  O7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.831  0.831  0.500  1.0
  O  O9  1  0.669  0.169  0.000  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.835  0.854  0.019  1.0
  O  O12  1  0.169  0.169  0.500  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.335  0.316  0.981  1.0
  O  O15  1  0.165  0.146  0.981  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.665  0.684  0.019  1.0
  F  F18  1  0.500  0.500  0.000  1.0
  F  F19  1  0.000  0.000  0.000  1.0
  F  F20  1  0.832  0.337  0.505  1.0
  F  F21  1  0.332  0.827  0.495  1.0
  F  F22  1  0.168  0.663  0.495  1.0
  F  F23  1  0.668  0.173  0.505  1.0
[/CIF]
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The compound described by NbO2F is alpha Rhenium trioxide-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(3), two equivalent O(1), one F(1), and one F(2) atom to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Nb site, Nb(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(2) atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(2) atoms. 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 Crystallographic Information File (CIF) [CIF]
data_NbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.794
_cell_length_b   9.794
_cell_length_c   9.794
_cell_angle_alpha   145.641
_cell_angle_beta   133.473
_cell_angle_gamma   59.101
_symmetry_Int_Tables_number   1
_cell_volume   381.331
_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  0.083  0.814  0.731  1.0
  Nb  Nb1  1  0.583  0.852  0.269  1.0
  Nb  Nb2  1  0.417  0.148  0.731  1.0
  Nb  Nb3  1  0.917  0.186  0.269  1.0
  Nb  Nb4  1  0.750  0.567  0.817  1.0
  Nb  Nb5  1  0.250  0.433  0.183  1.0
  O  O6  1  0.331  0.831  0.000  1.0
  O  O7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.831  0.831  0.500  1.0
  O  O9  1  0.669  0.169  0.000  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.835  0.854  0.019  1.0
  O  O12  1  0.169  0.169  0.500  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.335  0.316  0.981  1.0
  O  O15  1  0.165  0.146  0.981  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.665  0.684  0.019  1.0
  F  F18  1  0.500  0.500  0.000  1.0
  F  F19  1  0.000  0.000  0.000  1.0
  F  F20  1  0.832  0.337  0.505  1.0
  F  F21  1  0.332  0.827  0.495  1.0
  F  F22  1  0.168  0.663  0.495  1.0
  F  F23  1  0.668  0.173  0.505  1.0
[/CIF]
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