The crystal structure described by LiV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four 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), one V(2), and one V(3) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one V(4) atom to form distorted corner-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.971
_cell_length_c   6.005
_cell_angle_alpha   59.703
_cell_angle_beta   59.652
_cell_angle_gamma   60.830
_symmetry_Int_Tables_number   1
_cell_volume   151.855
_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  0.000  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  0.271  0.271  0.248  1.0
  O  O7  1  0.271  0.270  0.709  1.0
  O  O8  1  0.729  0.729  0.752  1.0
  O  O9  1  0.729  0.730  0.291  1.0
  O  O10  1  0.286  0.726  0.744  1.0
  O  O11  1  0.272  0.714  0.258  1.0
  O  O12  1  0.714  0.274  0.256  1.0
  O  O13  1  0.728  0.286  0.742  1.0
[/CIF]
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The crystal structure described by LiV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four 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), one V(2), and one V(3) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one V(4) atom to form distorted corner-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.971
_cell_length_c   6.005
_cell_angle_alpha   59.703
_cell_angle_beta   59.652
_cell_angle_gamma   60.830
_symmetry_Int_Tables_number   1
_cell_volume   151.855
_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  0.000  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  0.271  0.271  0.248  1.0
  O  O7  1  0.271  0.270  0.709  1.0
  O  O8  1  0.729  0.729  0.752  1.0
  O  O9  1  0.729  0.730  0.291  1.0
  O  O10  1  0.286  0.726  0.744  1.0
  O  O11  1  0.272  0.714  0.258  1.0
  O  O12  1  0.714  0.274  0.256  1.0
  O  O13  1  0.728  0.286  0.742  1.0
[/CIF]
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