The structure described by LiNb(OF)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share corners with four equivalent Nb(1)O4F2 octahedra, corners with four equivalent Li(1)OF4 trigonal bipyramids, and  an edgeedge with one Nb(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-65°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form distorted NbO4F2 octahedra that share corners with four equivalent Nb(1)O4F2 octahedra, corners with four equivalent Li(1)OF4 trigonal bipyramids, and  an edgeedge with one Li(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_LiNb(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.115
_cell_length_b   7.492
_cell_length_c   7.851
_cell_angle_alpha   77.526
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.750
_cell_formula_units_Z   4
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  0.269  0.354  0.372  1.0
  Li  Li1  1  0.231  0.854  0.372  1.0
  Li  Li2  1  0.769  0.146  0.628  1.0
  Li  Li3  1  0.731  0.646  0.628  1.0
  Nb  Nb4  1  0.763  0.173  0.168  1.0
  Nb  Nb5  1  0.737  0.673  0.168  1.0
  Nb  Nb6  1  0.263  0.327  0.832  1.0
  Nb  Nb7  1  0.237  0.827  0.832  1.0
  O  O8  1  0.060  0.303  0.041  1.0
  O  O9  1  0.440  0.803  0.041  1.0
  O  O10  1  0.613  0.437  0.202  1.0
  O  O11  1  0.887  0.937  0.202  1.0
  O  O12  1  0.113  0.063  0.798  1.0
  O  O13  1  0.387  0.563  0.798  1.0
  O  O14  1  0.560  0.197  0.959  1.0
  O  O15  1  0.940  0.697  0.959  1.0
  F  F16  1  0.437  0.092  0.315  1.0
  F  F17  1  0.937  0.201  0.401  1.0
  F  F18  1  0.063  0.592  0.315  1.0
  F  F19  1  0.563  0.701  0.401  1.0
  F  F20  1  0.437  0.299  0.599  1.0
  F  F21  1  0.937  0.408  0.685  1.0
  F  F22  1  0.063  0.799  0.599  1.0
  F  F23  1  0.563  0.908  0.685  1.0
[/CIF]
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The structure described by LiNb(OF)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share corners with four equivalent Nb(1)O4F2 octahedra, corners with four equivalent Li(1)OF4 trigonal bipyramids, and  an edgeedge with one Nb(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 47-65°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form distorted NbO4F2 octahedra that share corners with four equivalent Nb(1)O4F2 octahedra, corners with four equivalent Li(1)OF4 trigonal bipyramids, and  an edgeedge with one Li(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Nb(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_LiNb(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.115
_cell_length_b   7.492
_cell_length_c   7.851
_cell_angle_alpha   77.526
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.750
_cell_formula_units_Z   4
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  0.269  0.354  0.372  1.0
  Li  Li1  1  0.231  0.854  0.372  1.0
  Li  Li2  1  0.769  0.146  0.628  1.0
  Li  Li3  1  0.731  0.646  0.628  1.0
  Nb  Nb4  1  0.763  0.173  0.168  1.0
  Nb  Nb5  1  0.737  0.673  0.168  1.0
  Nb  Nb6  1  0.263  0.327  0.832  1.0
  Nb  Nb7  1  0.237  0.827  0.832  1.0
  O  O8  1  0.060  0.303  0.041  1.0
  O  O9  1  0.440  0.803  0.041  1.0
  O  O10  1  0.613  0.437  0.202  1.0
  O  O11  1  0.887  0.937  0.202  1.0
  O  O12  1  0.113  0.063  0.798  1.0
  O  O13  1  0.387  0.563  0.798  1.0
  O  O14  1  0.560  0.197  0.959  1.0
  O  O15  1  0.940  0.697  0.959  1.0
  F  F16  1  0.437  0.092  0.315  1.0
  F  F17  1  0.937  0.201  0.401  1.0
  F  F18  1  0.063  0.592  0.315  1.0
  F  F19  1  0.563  0.701  0.401  1.0
  F  F20  1  0.437  0.299  0.599  1.0
  F  F21  1  0.937  0.408  0.685  1.0
  F  F22  1  0.063  0.799  0.599  1.0
  F  F23  1  0.563  0.908  0.685  1.0
[/CIF]
.