The compound 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 one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(2)O4F2 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form NbO4F2 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O4F2 octahedra. The corner-sharing octahedra are not tilted. There are four 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 two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. 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(2) atoms. In the second F site, F(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.719
_cell_length_b   10.719
_cell_length_c   3.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.032
_symmetry_Int_Tables_number   1
_cell_volume   164.036
_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  0.185  0.815  0.000  1.0
  Nb  Nb1  1  0.815  0.185  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.093  0.907  0.000  1.0
  O  O4  1  0.185  0.815  0.500  1.0
  O  O5  1  0.709  0.291  0.000  1.0
  O  O6  1  0.291  0.709  0.000  1.0
  O  O7  1  0.815  0.185  0.500  1.0
  O  O8  1  0.907  0.093  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  F  F10  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound 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 one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NbO6 octahedra that share  a cornercorner with one Nb(2)O4F2 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form NbO4F2 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)O4F2 octahedra. The corner-sharing octahedra are not tilted. There are four 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 two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms. 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(2) atoms. In the second F site, F(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.719
_cell_length_b   10.719
_cell_length_c   3.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   159.032
_symmetry_Int_Tables_number   1
_cell_volume   164.036
_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  0.185  0.815  0.000  1.0
  Nb  Nb1  1  0.815  0.185  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.093  0.907  0.000  1.0
  O  O4  1  0.185  0.815  0.500  1.0
  O  O5  1  0.709  0.291  0.000  1.0
  O  O6  1  0.291  0.709  0.000  1.0
  O  O7  1  0.815  0.185  0.500  1.0
  O  O8  1  0.907  0.093  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  F  F10  1  0.000  0.000  0.500  1.0
[/CIF]
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