The material structure described by LiV2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) 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)O4 tetrahedra, edges with two equivalent V(2)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 to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. is represented by the CIF card [CIF]
data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   5.812
_cell_length_c   5.811
_cell_angle_alpha   59.999
_cell_angle_beta   59.992
_cell_angle_gamma   59.973
_symmetry_Int_Tables_number   1
_cell_volume   138.787
_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  0.875  0.874  0.875  1.0
  Li  Li1  1  0.125  0.126  0.125  1.0
  V  V2  1  0.500  1.000  0.500  1.0
  V  V3  1  1.000  0.500  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.260  0.260  0.260  1.0
  O  O7  1  0.260  0.260  0.720  1.0
  O  O8  1  0.740  0.740  0.740  1.0
  O  O9  1  0.740  0.740  0.280  1.0
  O  O10  1  0.280  0.740  0.740  1.0
  O  O11  1  0.260  0.720  0.260  1.0
  O  O12  1  0.720  0.260  0.260  1.0
  O  O13  1  0.740  0.280  0.740  1.0
[/CIF]
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The material structure described by LiV2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) 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)O4 tetrahedra, edges with two equivalent V(2)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 to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. is represented by the CIF card [CIF]
data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   5.812
_cell_length_c   5.811
_cell_angle_alpha   59.999
_cell_angle_beta   59.992
_cell_angle_gamma   59.973
_symmetry_Int_Tables_number   1
_cell_volume   138.787
_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  0.875  0.874  0.875  1.0
  Li  Li1  1  0.125  0.126  0.125  1.0
  V  V2  1  0.500  1.000  0.500  1.0
  V  V3  1  1.000  0.500  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.260  0.260  0.260  1.0
  O  O7  1  0.260  0.260  0.720  1.0
  O  O8  1  0.740  0.740  0.740  1.0
  O  O9  1  0.740  0.740  0.280  1.0
  O  O10  1  0.280  0.740  0.740  1.0
  O  O11  1  0.260  0.720  0.260  1.0
  O  O12  1  0.720  0.260  0.260  1.0
  O  O13  1  0.740  0.280  0.740  1.0
[/CIF]
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