The crystal structure described by Li2V3CrO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Li site, Li(2) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four 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 Cr(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. Cr(1) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are six 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(4), and two equivalent V(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(2), one V(3), one V(4), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one V(1), one V(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(3), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.934
_cell_length_b   5.934
_cell_length_c   5.936
_cell_angle_alpha   118.709
_cell_angle_beta   91.910
_cell_angle_gamma   119.083
_symmetry_Int_Tables_number   1
_cell_volume   150.184
_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
  Cr  Cr0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.123  0.750  0.873  1.0
  Li  Li2  1  0.877  0.250  0.127  1.0
  O  O3  1  0.257  0.470  0.727  1.0
  O  O4  1  0.743  0.530  0.273  1.0
  O  O5  1  0.709  0.474  0.728  1.0
  O  O6  1  0.256  0.030  0.286  1.0
  O  O7  1  0.254  0.019  0.728  1.0
  O  O8  1  0.746  0.981  0.272  1.0
  O  O9  1  0.744  0.970  0.714  1.0
  O  O10  1  0.291  0.526  0.272  1.0
  V  V11  1  0.500  0.500  0.500  1.0
  V  V12  1  0.500  0.500  0.000  1.0
  V  V13  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by Li2V3CrO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), and two equivalent O(4) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Li site, Li(2) is bonded to one O(2), one O(5), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four 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 Cr(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. In the fourth V site, V(4) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. Cr(1) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are six 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(4), and two equivalent V(3) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to one Li(2), one V(3), one V(4), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one V(1), one V(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(3), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.934
_cell_length_b   5.934
_cell_length_c   5.936
_cell_angle_alpha   118.709
_cell_angle_beta   91.910
_cell_angle_gamma   119.083
_symmetry_Int_Tables_number   1
_cell_volume   150.184
_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
  Cr  Cr0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.123  0.750  0.873  1.0
  Li  Li2  1  0.877  0.250  0.127  1.0
  O  O3  1  0.257  0.470  0.727  1.0
  O  O4  1  0.743  0.530  0.273  1.0
  O  O5  1  0.709  0.474  0.728  1.0
  O  O6  1  0.256  0.030  0.286  1.0
  O  O7  1  0.254  0.019  0.728  1.0
  O  O8  1  0.746  0.981  0.272  1.0
  O  O9  1  0.744  0.970  0.714  1.0
  O  O10  1  0.291  0.526  0.272  1.0
  V  V11  1  0.500  0.500  0.500  1.0
  V  V12  1  0.500  0.500  0.000  1.0
  V  V13  1  0.000  0.000  0.500  1.0
[/CIF]
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