The compound described by Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m 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 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(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 six 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 are 5°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six 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 are 5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six 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 are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with six equivalent O(1)Li3VCr2 octahedra, edges with four equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(2)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with six equivalent O(2)Li3V2Cr octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with eight equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.966
_cell_length_b   5.131
_cell_length_c   5.206
_cell_angle_alpha   109.919
_cell_angle_beta   89.970
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   74.511
_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  0.500  0.500  0.000  1.0
  Li  Li2  1  1.000  1.000  1.000  1.0
  O  O3  1  0.000  0.761  0.271  1.0
  O  O4  1  1.000  0.239  0.729  1.0
  O  O5  1  0.500  0.745  0.728  1.0
  O  O6  1  0.500  0.255  0.272  1.0
  V  V7  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m 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 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(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. 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 six 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 are 5°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six 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 are 5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six 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 are 4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with six equivalent O(1)Li3VCr2 octahedra, edges with four equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(2)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with six equivalent O(2)Li3V2Cr octahedra, edges with four equivalent O(2)Li3V2Cr octahedra, and edges with eight equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.966
_cell_length_b   5.131
_cell_length_c   5.206
_cell_angle_alpha   109.919
_cell_angle_beta   89.970
_cell_angle_gamma   89.991
_symmetry_Int_Tables_number   1
_cell_volume   74.511
_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  0.500  0.500  0.000  1.0
  Li  Li2  1  1.000  1.000  1.000  1.0
  O  O3  1  0.000  0.761  0.271  1.0
  O  O4  1  1.000  0.239  0.729  1.0
  O  O5  1  0.500  0.745  0.728  1.0
  O  O6  1  0.500  0.255  0.272  1.0
  V  V7  1  0.000  0.500  0.500  1.0
[/CIF]
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