The structure described by Li2VCrO4 is alpha Po-derived structured and 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(1) and four 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 Cr(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3V2Cr octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra, edges with two equivalent O(4)Li3VCr2 octahedra, edges with three equivalent O(1)Li3V2Cr octahedra, and edges with six equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(2), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(4)Li3VCr2 octahedra,  an edgeedge with one O(1)Li3V2Cr octahedra, edges with two equivalent O(3)Li3VCr2 octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with five equivalent O(4)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(3)Li3VCr2 octahedra, corners with three equivalent O(4)Li3VCr2 octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, edges with three equivalent O(3)Li3VCr2 octahedra, and edges with six equivalent O(1)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to three equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(2)Li3V2Cr octahedra, corners with three equivalent O(3)Li3VCr2 octahedra,  an edgeedge with one O(3)Li3VCr2 octahedra, edges with two equivalent O(1)Li3V2Cr octahedra, edges with four equivalent O(4)Li3VCr2 octahedra, and edges with five equivalent O(2)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   9.902
_cell_length_c   5.224
_cell_angle_alpha   84.445
_cell_angle_beta   84.445
_cell_angle_gamma   17.255
_symmetry_Int_Tables_number   1
_cell_volume   151.191
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.750  0.750  0.746  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.250  0.250  0.254  1.0
  V  V4  1  0.375  0.375  0.875  1.0
  V  V5  1  0.625  0.625  0.125  1.0
  Cr  Cr6  1  0.875  0.875  0.375  1.0
  Cr  Cr7  1  0.125  0.125  0.625  1.0
  O  O8  1  0.932  0.932  0.687  1.0
  O  O9  1  0.182  0.182  0.937  1.0
  O  O10  1  0.568  0.568  0.807  1.0
  O  O11  1  0.682  0.682  0.444  1.0
  O  O12  1  0.318  0.318  0.556  1.0
  O  O13  1  0.818  0.818  0.063  1.0
  O  O14  1  0.068  0.068  0.313  1.0
  O  O15  1  0.432  0.432  0.193  1.0
[/CIF]
.
The structure described by Li2VCrO4 is alpha Po-derived structured and 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(1) and four 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 Cr(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3V2Cr octahedra,  an edgeedge with one O(2)Li3V2Cr octahedra, edges with two equivalent O(4)Li3VCr2 octahedra, edges with three equivalent O(1)Li3V2Cr octahedra, and edges with six equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(2), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(4)Li3VCr2 octahedra,  an edgeedge with one O(1)Li3V2Cr octahedra, edges with two equivalent O(3)Li3VCr2 octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with five equivalent O(4)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(3)Li3VCr2 octahedra, corners with three equivalent O(4)Li3VCr2 octahedra,  an edgeedge with one O(4)Li3VCr2 octahedra, edges with two equivalent O(2)Li3V2Cr octahedra, edges with three equivalent O(3)Li3VCr2 octahedra, and edges with six equivalent O(1)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to three equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(2)Li3V2Cr octahedra, corners with three equivalent O(3)Li3VCr2 octahedra,  an edgeedge with one O(3)Li3VCr2 octahedra, edges with two equivalent O(1)Li3V2Cr octahedra, edges with four equivalent O(4)Li3VCr2 octahedra, and edges with five equivalent O(2)Li3V2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   9.902
_cell_length_c   5.224
_cell_angle_alpha   84.445
_cell_angle_beta   84.445
_cell_angle_gamma   17.255
_symmetry_Int_Tables_number   1
_cell_volume   151.191
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.750  0.750  0.746  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.250  0.250  0.254  1.0
  V  V4  1  0.375  0.375  0.875  1.0
  V  V5  1  0.625  0.625  0.125  1.0
  Cr  Cr6  1  0.875  0.875  0.375  1.0
  Cr  Cr7  1  0.125  0.125  0.625  1.0
  O  O8  1  0.932  0.932  0.687  1.0
  O  O9  1  0.182  0.182  0.937  1.0
  O  O10  1  0.568  0.568  0.807  1.0
  O  O11  1  0.682  0.682  0.444  1.0
  O  O12  1  0.318  0.318  0.556  1.0
  O  O13  1  0.818  0.818  0.063  1.0
  O  O14  1  0.068  0.068  0.313  1.0
  O  O15  1  0.432  0.432  0.193  1.0
[/CIF]
.