The material described by LiNb2O4 crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 pentagonal pyramids, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Nb(1)O6 pentagonal pyramids. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Nb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Nb(1) atoms. In the second O site, O(1) is bonded to two equivalent Li(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. is represented by the CIF card [CIF]
data_LiNb2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.973
_cell_length_b   5.165
_cell_length_c   10.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.721
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.836  0.743  1.0
  Nb  Nb3  1  0.500  0.164  0.257  1.0
  Nb  Nb4  1  0.000  0.664  0.243  1.0
  Nb  Nb5  1  0.000  0.336  0.757  1.0
  O  O6  1  0.500  0.845  0.130  1.0
  O  O7  1  0.500  0.155  0.870  1.0
  O  O8  1  0.500  0.818  0.362  1.0
  O  O9  1  0.500  0.182  0.638  1.0
  O  O10  1  0.000  0.682  0.862  1.0
  O  O11  1  0.000  0.318  0.138  1.0
  O  O12  1  0.000  0.655  0.630  1.0
  O  O13  1  0.000  0.345  0.370  1.0
[/CIF]
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The material described by LiNb2O4 crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 pentagonal pyramids, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Nb(1)O6 pentagonal pyramids. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 pentagonal pyramids that share corners with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with six equivalent Nb(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 6-10°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Nb(1) atoms. In the second O site, O(1) is bonded to two equivalent Li(1) and three equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. is represented by the CIF card [CIF]
data_LiNb2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.973
_cell_length_b   5.165
_cell_length_c   10.727
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.721
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.500  0.836  0.743  1.0
  Nb  Nb3  1  0.500  0.164  0.257  1.0
  Nb  Nb4  1  0.000  0.664  0.243  1.0
  Nb  Nb5  1  0.000  0.336  0.757  1.0
  O  O6  1  0.500  0.845  0.130  1.0
  O  O7  1  0.500  0.155  0.870  1.0
  O  O8  1  0.500  0.818  0.362  1.0
  O  O9  1  0.500  0.182  0.638  1.0
  O  O10  1  0.000  0.682  0.862  1.0
  O  O11  1  0.000  0.318  0.138  1.0
  O  O12  1  0.000  0.655  0.630  1.0
  O  O13  1  0.000  0.345  0.370  1.0
[/CIF]
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