The crystal structure described by LiNb3O7F crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids and edges with four equivalent Nb(2)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Nb(3)O4F2 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-30°. In the third Nb site, Nb(3) is bonded to one O(1), one O(6), two equivalent O(7), and two equivalent F(1) atoms to form NbO4F2 octahedra that share  a cornercorner with one Nb(2)O6 octahedra and corners with four equivalent Nb(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Nb(1), and two equivalent Nb(2) atoms to form distorted corner-sharing OLi2Nb3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Nb(3) atoms. F(1) is bonded in a linear geometry to two equivalent Nb(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.906
_cell_length_b   10.882
_cell_length_c   4.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   79.698
_symmetry_Int_Tables_number   1
_cell_volume   169.304
_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
  Li  Li0  1  0.288  0.414  0.500  1.0
  Nb  Nb1  1  0.187  0.618  0.000  1.0
  Nb  Nb2  1  0.823  0.342  0.000  1.0
  Nb  Nb3  1  0.030  0.980  0.000  1.0
  O  O4  1  0.105  0.790  0.000  1.0
  O  O5  1  0.196  0.598  0.500  1.0
  O  O6  1  0.715  0.561  0.000  1.0
  O  O7  1  0.299  0.392  0.000  1.0
  O  O8  1  0.818  0.352  0.500  1.0
  O  O9  1  0.916  0.168  0.000  1.0
  O  O10  1  0.519  0.979  0.000  1.0
  F  F11  1  0.021  0.980  0.500  1.0
[/CIF]
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The crystal structure described by LiNb3O7F crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO5 trigonal bipyramids that share corners with four equivalent Li(1)O5 trigonal bipyramids and edges with four equivalent Nb(2)O6 octahedra. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded to one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Nb(3)O4F2 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-30°. In the third Nb site, Nb(3) is bonded to one O(1), one O(6), two equivalent O(7), and two equivalent F(1) atoms to form NbO4F2 octahedra that share  a cornercorner with one Nb(2)O6 octahedra and corners with four equivalent Nb(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Nb(1), and two equivalent Nb(2) atoms to form distorted corner-sharing OLi2Nb3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Nb(3) atoms. F(1) is bonded in a linear geometry to two equivalent Nb(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNb3O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.906
_cell_length_b   10.882
_cell_length_c   4.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   79.698
_symmetry_Int_Tables_number   1
_cell_volume   169.304
_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
  Li  Li0  1  0.288  0.414  0.500  1.0
  Nb  Nb1  1  0.187  0.618  0.000  1.0
  Nb  Nb2  1  0.823  0.342  0.000  1.0
  Nb  Nb3  1  0.030  0.980  0.000  1.0
  O  O4  1  0.105  0.790  0.000  1.0
  O  O5  1  0.196  0.598  0.500  1.0
  O  O6  1  0.715  0.561  0.000  1.0
  O  O7  1  0.299  0.392  0.000  1.0
  O  O8  1  0.818  0.352  0.500  1.0
  O  O9  1  0.916  0.168  0.000  1.0
  O  O10  1  0.519  0.979  0.000  1.0
  F  F11  1  0.021  0.980  0.500  1.0
[/CIF]
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