The compound described by LiV2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. is represented by the CIF file [CIF]
data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   10.552
_cell_length_c   10.110
_cell_angle_alpha   16.635
_cell_angle_beta   28.082
_cell_angle_gamma   32.291
_symmetry_Int_Tables_number   1
_cell_volume   75.946
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.500  1.000  1.0
  V  V2  1  1.000  0.000  0.000  1.0
  O  O3  1  0.290  0.500  0.254  1.0
  O  O4  1  0.710  0.500  0.746  1.0
  O  O5  1  0.254  0.000  0.264  1.0
  O  O6  1  0.746  1.000  0.736  1.0
[/CIF]
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The compound described by LiV2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. is represented by the CIF file [CIF]
data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   10.552
_cell_length_c   10.110
_cell_angle_alpha   16.635
_cell_angle_beta   28.082
_cell_angle_gamma   32.291
_symmetry_Int_Tables_number   1
_cell_volume   75.946
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.500  1.000  1.0
  V  V2  1  1.000  0.000  0.000  1.0
  O  O3  1  0.290  0.500  0.254  1.0
  O  O4  1  0.710  0.500  0.746  1.0
  O  O5  1  0.254  0.000  0.264  1.0
  O  O6  1  0.746  1.000  0.736  1.0
[/CIF]
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