The structure described by Li2VCr3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cr(2), and two equivalent Cr(1) atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent O(1)LiCr3 tetrahedra, corners with three equivalent O(2)LiVCr2 trigonal pyramids, and  an edgeedge with one O(2)LiVCr2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Cr(1) atoms to form distorted OLiVCr2 trigonal pyramids that share corners with three equivalent O(1)LiCr3 tetrahedra, corners with three equivalent O(2)LiVCr2 trigonal pyramids, and  an edgeedge with one O(1)LiCr3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li2VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.889
_cell_length_b   5.905
_cell_length_c   5.905
_cell_angle_alpha   119.003
_cell_angle_beta   119.275
_cell_angle_gamma   60.724
_symmetry_Int_Tables_number   1
_cell_volume   147.875
_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  0.500  1.000  1.0
  Cr  Cr1  1  0.500  1.000  0.500  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.130  0.129  0.871  1.0
  Li  Li4  1  0.870  0.871  0.129  1.0
  O  O5  1  0.265  0.263  0.737  1.0
  O  O6  1  0.735  0.737  0.263  1.0
  O  O7  1  0.711  0.271  0.728  1.0
  O  O8  1  0.271  0.712  0.727  1.0
  O  O9  1  0.271  0.272  0.288  1.0
  O  O10  1  0.729  0.727  0.712  1.0
  O  O11  1  0.729  0.288  0.273  1.0
  O  O12  1  0.289  0.729  0.272  1.0
  V  V13  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by Li2VCr3O8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Cr(2), and two equivalent Cr(1) atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent O(1)LiCr3 tetrahedra, corners with three equivalent O(2)LiVCr2 trigonal pyramids, and  an edgeedge with one O(2)LiVCr2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Cr(1) atoms to form distorted OLiVCr2 trigonal pyramids that share corners with three equivalent O(1)LiCr3 tetrahedra, corners with three equivalent O(2)LiVCr2 trigonal pyramids, and  an edgeedge with one O(1)LiCr3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Cr(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_Li2VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.889
_cell_length_b   5.905
_cell_length_c   5.905
_cell_angle_alpha   119.003
_cell_angle_beta   119.275
_cell_angle_gamma   60.724
_symmetry_Int_Tables_number   1
_cell_volume   147.875
_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  0.500  1.000  1.0
  Cr  Cr1  1  0.500  1.000  0.500  1.0
  Cr  Cr2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.130  0.129  0.871  1.0
  Li  Li4  1  0.870  0.871  0.129  1.0
  O  O5  1  0.265  0.263  0.737  1.0
  O  O6  1  0.735  0.737  0.263  1.0
  O  O7  1  0.711  0.271  0.728  1.0
  O  O8  1  0.271  0.712  0.727  1.0
  O  O9  1  0.271  0.272  0.288  1.0
  O  O10  1  0.729  0.727  0.712  1.0
  O  O11  1  0.729  0.288  0.273  1.0
  O  O12  1  0.289  0.729  0.272  1.0
  V  V13  1  0.500  0.500  0.500  1.0
[/CIF]
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