The crystal structure described by Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) 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(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 six equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(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 six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), 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)Li3VCr2 octahedra, edges with five equivalent O(1)Li3V2Cr octahedra, and edges with seven equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3VCr2 octahedra, edges with five equivalent O(2)Li3VCr2 octahedra, and edges with seven equivalent O(1)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   5.957
_cell_length_b   5.957
_cell_length_c   5.148
_cell_angle_alpha   73.674
_cell_angle_beta   73.674
_cell_angle_gamma   60.504
_symmetry_Int_Tables_number   1
_cell_volume   150.333
_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  0.124  0.374  0.753  1.0
  Li  Li1  1  0.626  0.876  0.747  1.0
  Li  Li2  1  0.374  0.124  0.253  1.0
  Li  Li3  1  0.876  0.626  0.247  1.0
  V  V4  1  0.624  0.376  0.750  1.0
  V  V5  1  0.376  0.624  0.250  1.0
  Cr  Cr6  1  0.123  0.877  0.750  1.0
  Cr  Cr7  1  0.877  0.123  0.250  1.0
  O  O8  1  0.487  0.740  0.511  1.0
  O  O9  1  0.991  0.236  0.508  1.0
  O  O10  1  0.236  0.991  0.008  1.0
  O  O11  1  0.513  0.260  0.489  1.0
  O  O12  1  0.009  0.764  0.492  1.0
  O  O13  1  0.260  0.513  0.989  1.0
  O  O14  1  0.740  0.487  0.011  1.0
  O  O15  1  0.764  0.009  0.992  1.0
[/CIF]
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The crystal structure described by Li2VCrO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) 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(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 six equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(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 six equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), 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)Li3VCr2 octahedra, edges with five equivalent O(1)Li3V2Cr octahedra, and edges with seven equivalent O(2)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to three equivalent Li(1), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with three equivalent O(1)Li3V2Cr octahedra, corners with three equivalent O(2)Li3VCr2 octahedra, edges with five equivalent O(2)Li3VCr2 octahedra, and edges with seven equivalent O(1)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   5.957
_cell_length_b   5.957
_cell_length_c   5.148
_cell_angle_alpha   73.674
_cell_angle_beta   73.674
_cell_angle_gamma   60.504
_symmetry_Int_Tables_number   1
_cell_volume   150.333
_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  0.124  0.374  0.753  1.0
  Li  Li1  1  0.626  0.876  0.747  1.0
  Li  Li2  1  0.374  0.124  0.253  1.0
  Li  Li3  1  0.876  0.626  0.247  1.0
  V  V4  1  0.624  0.376  0.750  1.0
  V  V5  1  0.376  0.624  0.250  1.0
  Cr  Cr6  1  0.123  0.877  0.750  1.0
  Cr  Cr7  1  0.877  0.123  0.250  1.0
  O  O8  1  0.487  0.740  0.511  1.0
  O  O9  1  0.991  0.236  0.508  1.0
  O  O10  1  0.236  0.991  0.008  1.0
  O  O11  1  0.513  0.260  0.489  1.0
  O  O12  1  0.009  0.764  0.492  1.0
  O  O13  1  0.260  0.513  0.989  1.0
  O  O14  1  0.740  0.487  0.011  1.0
  O  O15  1  0.764  0.009  0.992  1.0
[/CIF]
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