The crystal structure described by LiVCrO4 crystallizes in the monoclinic C2/c space group. Li(1) 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(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form a mixture of corner and edge-sharing OLi2V2Cr square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.904
_cell_length_c   5.885
_cell_angle_alpha   60.645
_cell_angle_beta   88.044
_cell_angle_gamma   118.196
_symmetry_Int_Tables_number   1
_cell_volume   147.370
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.000  1.000  0.500  1.0
  V  V3  1  0.000  0.500  1.000  1.0
  Cr  Cr4  1  1.000  1.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.766  0.972  0.759  1.0
  O  O7  1  0.768  0.528  0.206  1.0
  O  O8  1  0.232  0.472  0.794  1.0
  O  O9  1  0.234  0.028  0.241  1.0
  O  O10  1  0.235  0.477  0.245  1.0
  O  O11  1  0.222  0.977  0.758  1.0
  O  O12  1  0.778  0.023  0.242  1.0
  O  O13  1  0.765  0.523  0.755  1.0
[/CIF]
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The crystal structure described by LiVCrO4 crystallizes in the monoclinic C2/c space group. Li(1) 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(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form a mixture of corner and edge-sharing OLi2V2Cr square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.904
_cell_length_c   5.885
_cell_angle_alpha   60.645
_cell_angle_beta   88.044
_cell_angle_gamma   118.196
_symmetry_Int_Tables_number   1
_cell_volume   147.370
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.000  1.000  0.500  1.0
  V  V3  1  0.000  0.500  1.000  1.0
  Cr  Cr4  1  1.000  1.000  0.000  1.0
  Cr  Cr5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.766  0.972  0.759  1.0
  O  O7  1  0.768  0.528  0.206  1.0
  O  O8  1  0.232  0.472  0.794  1.0
  O  O9  1  0.234  0.028  0.241  1.0
  O  O10  1  0.235  0.477  0.245  1.0
  O  O11  1  0.222  0.977  0.758  1.0
  O  O12  1  0.778  0.023  0.242  1.0
  O  O13  1  0.765  0.523  0.755  1.0
[/CIF]
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