The material described by LiNbO2F crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_LiNbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   5.335
_cell_length_c   5.603
_cell_angle_alpha   62.987
_cell_angle_beta   62.987
_cell_angle_gamma   58.931
_symmetry_Int_Tables_number   1
_cell_volume   116.513
_cell_formula_units_Z   2
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  0.740  0.331  0.662  1.0
  Li  Li1  1  0.331  0.740  0.162  1.0
  Nb  Nb2  1  0.491  0.999  0.520  1.0
  Nb  Nb3  1  0.999  0.491  0.020  1.0
  O  O4  1  0.622  0.703  0.317  1.0
  O  O5  1  0.233  0.356  0.285  1.0
  O  O6  1  0.356  0.233  0.785  1.0
  O  O7  1  0.703  0.622  0.817  1.0
  F  F8  1  0.910  0.071  0.282  1.0
  F  F9  1  0.071  0.910  0.782  1.0
[/CIF]
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The material described by LiNbO2F crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Nb(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_LiNbO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   5.335
_cell_length_c   5.603
_cell_angle_alpha   62.987
_cell_angle_beta   62.987
_cell_angle_gamma   58.931
_symmetry_Int_Tables_number   1
_cell_volume   116.513
_cell_formula_units_Z   2
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  0.740  0.331  0.662  1.0
  Li  Li1  1  0.331  0.740  0.162  1.0
  Nb  Nb2  1  0.491  0.999  0.520  1.0
  Nb  Nb3  1  0.999  0.491  0.020  1.0
  O  O4  1  0.622  0.703  0.317  1.0
  O  O5  1  0.233  0.356  0.285  1.0
  O  O6  1  0.356  0.233  0.785  1.0
  O  O7  1  0.703  0.622  0.817  1.0
  F  F8  1  0.910  0.071  0.282  1.0
  F  F9  1  0.071  0.910  0.782  1.0
[/CIF]
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