The material structure described by Nb3O7F crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6F pentagonal bipyramids, and edges with two equivalent Nb(2)O6F pentagonal bipyramids. The corner-sharing octahedra are not tilted. In the second Nb site, Nb(2) is bonded to two equivalent O(3), four equivalent O(1), and one F(1) atom to form NbO6F pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6F pentagonal bipyramids,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Nb(2)O6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(2) 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 two equivalent Nb(2) atoms. F(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.346
_cell_length_c   3.911
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.824
_symmetry_Int_Tables_number   1
_cell_volume   139.308
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Nb  Nb1  1  0.699  0.301  0.000  1.0
  Nb  Nb2  1  0.301  0.699  0.000  1.0
  O  O3  1  0.338  0.046  0.000  1.0
  O  O4  1  0.046  0.338  0.000  1.0
  O  O5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.689  0.311  0.500  1.0
  O  O7  1  0.311  0.689  0.500  1.0
  O  O8  1  0.662  0.954  0.000  1.0
  O  O9  1  0.954  0.662  0.000  1.0
  F  F10  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Nb3O7F crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6F pentagonal bipyramids, and edges with two equivalent Nb(2)O6F pentagonal bipyramids. The corner-sharing octahedra are not tilted. In the second Nb site, Nb(2) is bonded to two equivalent O(3), four equivalent O(1), and one F(1) atom to form NbO6F pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6F pentagonal bipyramids,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Nb(2)O6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Nb(2) 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 two equivalent Nb(2) atoms. F(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.346
_cell_length_c   3.911
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.824
_symmetry_Int_Tables_number   1
_cell_volume   139.308
_cell_formula_units_Z   1
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  0.000  0.000  1.0
  Nb  Nb1  1  0.699  0.301  0.000  1.0
  Nb  Nb2  1  0.301  0.699  0.000  1.0
  O  O3  1  0.338  0.046  0.000  1.0
  O  O4  1  0.046  0.338  0.000  1.0
  O  O5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.689  0.311  0.500  1.0
  O  O7  1  0.311  0.689  0.500  1.0
  O  O8  1  0.662  0.954  0.000  1.0
  O  O9  1  0.954  0.662  0.000  1.0
  F  F10  1  0.500  0.500  0.000  1.0
[/CIF]
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