The structure described by Li5V2Cr2O8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. In the second V site, V(2) 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)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form distorted OLi3VCr2 octahedra that share corners with two equivalent O(3)Li3V2Cr octahedra, corners with five equivalent O(1)Li3VCr2 octahedra, edges with four equivalent O(2)Li3VCr2 octahedra, and edges with six equivalent O(3)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-87°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(2), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with six equivalent O(2)Li3VCr2 octahedra, edges with four equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(3)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(1) atom to form distorted OLi3V2Cr octahedra that share  a cornercorner with one O(1)Li3VCr2 octahedra, corners with six equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(1)Li3VCr2 octahedra, and edges with four equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-87°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5V2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.019
_cell_length_b   6.046
_cell_length_c   6.032
_cell_angle_alpha   119.741
_cell_angle_beta   60.072
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.973
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.500  1.000  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.934  0.709  0.131  1.0
  Li  Li4  1  0.066  0.291  0.868  1.0
  V  V5  1  0.500  1.000  0.000  1.0
  V  V6  1  0.500  0.500  0.000  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  Cr  Cr8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.252  0.264  0.496  1.0
  O  O10  1  0.748  0.737  0.504  1.0
  O  O11  1  0.249  0.735  0.503  1.0
  O  O12  1  0.751  0.265  0.497  1.0
  O  O13  1  0.269  0.752  0.980  1.0
  O  O14  1  0.751  0.752  0.980  1.0
  O  O15  1  0.249  0.248  0.020  1.0
  O  O16  1  0.731  0.248  0.020  1.0
[/CIF]
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The structure described by Li5V2Cr2O8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. In the second V site, V(2) 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)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form distorted OLi3VCr2 octahedra that share corners with two equivalent O(3)Li3V2Cr octahedra, corners with five equivalent O(1)Li3VCr2 octahedra, edges with four equivalent O(2)Li3VCr2 octahedra, and edges with six equivalent O(3)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-87°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(2), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with six equivalent O(2)Li3VCr2 octahedra, edges with four equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(3)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(1) atom to form distorted OLi3V2Cr octahedra that share  a cornercorner with one O(1)Li3VCr2 octahedra, corners with six equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(3)Li3V2Cr octahedra, edges with three equivalent O(1)Li3VCr2 octahedra, and edges with four equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-87°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5V2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.019
_cell_length_b   6.046
_cell_length_c   6.032
_cell_angle_alpha   119.741
_cell_angle_beta   60.072
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.973
_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  0.000  1.000  1.000  1.0
  Li  Li1  1  0.500  1.000  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.934  0.709  0.131  1.0
  Li  Li4  1  0.066  0.291  0.868  1.0
  V  V5  1  0.500  1.000  0.000  1.0
  V  V6  1  0.500  0.500  0.000  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  Cr  Cr8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.252  0.264  0.496  1.0
  O  O10  1  0.748  0.737  0.504  1.0
  O  O11  1  0.249  0.735  0.503  1.0
  O  O12  1  0.751  0.265  0.497  1.0
  O  O13  1  0.269  0.752  0.980  1.0
  O  O14  1  0.751  0.752  0.980  1.0
  O  O15  1  0.249  0.248  0.020  1.0
  O  O16  1  0.731  0.248  0.020  1.0
[/CIF]
.