The crystal structure described by Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four 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(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(2)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 range from 5-6°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)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 range from 5-6°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with two equivalent O(1)Li3V2Cr octahedra, corners with four equivalent O(2)Li3VCr2 octahedra, edges with six equivalent O(1)Li3V2Cr octahedra, and edges with six equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with two equivalent O(2)Li3VCr2 octahedra, corners with four equivalent O(1)Li3V2Cr octahedra, edges with six equivalent O(1)Li3V2Cr octahedra, and edges with six equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.003
_cell_length_b   5.145
_cell_length_c   5.148
_cell_angle_alpha   71.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.315
_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  0.130  0.000  0.750  1.0
  Li  Li1  1  0.622  0.000  0.750  1.0
  Li  Li2  1  0.378  0.000  0.250  1.0
  Li  Li3  1  0.870  0.000  0.250  1.0
  V  V4  1  0.876  0.500  0.750  1.0
  V  V5  1  0.124  0.500  0.250  1.0
  Cr  Cr6  1  0.377  0.500  0.750  1.0
  Cr  Cr7  1  0.623  0.500  0.250  1.0
  O  O8  1  0.131  0.728  0.507  1.0
  O  O9  1  0.625  0.724  0.510  1.0
  O  O10  1  0.375  0.276  0.490  1.0
  O  O11  1  0.375  0.724  0.010  1.0
  O  O12  1  0.869  0.272  0.493  1.0
  O  O13  1  0.131  0.272  0.993  1.0
  O  O14  1  0.869  0.728  0.007  1.0
  O  O15  1  0.625  0.276  0.990  1.0
[/CIF]
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The crystal structure described by Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four 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(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(2)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 range from 5-6°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)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 range from 5-6°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with two equivalent O(1)Li3V2Cr octahedra, corners with four equivalent O(2)Li3VCr2 octahedra, edges with six equivalent O(1)Li3V2Cr octahedra, and edges with six equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with two equivalent O(2)Li3VCr2 octahedra, corners with four equivalent O(1)Li3V2Cr octahedra, edges with six equivalent O(1)Li3V2Cr octahedra, and edges with six equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.003
_cell_length_b   5.145
_cell_length_c   5.148
_cell_angle_alpha   71.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.315
_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  0.130  0.000  0.750  1.0
  Li  Li1  1  0.622  0.000  0.750  1.0
  Li  Li2  1  0.378  0.000  0.250  1.0
  Li  Li3  1  0.870  0.000  0.250  1.0
  V  V4  1  0.876  0.500  0.750  1.0
  V  V5  1  0.124  0.500  0.250  1.0
  Cr  Cr6  1  0.377  0.500  0.750  1.0
  Cr  Cr7  1  0.623  0.500  0.250  1.0
  O  O8  1  0.131  0.728  0.507  1.0
  O  O9  1  0.625  0.724  0.510  1.0
  O  O10  1  0.375  0.276  0.490  1.0
  O  O11  1  0.375  0.724  0.010  1.0
  O  O12  1  0.869  0.272  0.493  1.0
  O  O13  1  0.131  0.272  0.993  1.0
  O  O14  1  0.869  0.728  0.007  1.0
  O  O15  1  0.625  0.276  0.990  1.0
[/CIF]
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