The structure described by LiV2CrO6 is Corundum-derived structured and crystallizes in the trigonal R3 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent Cr(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Li(1)O6 pentagonal pyramids, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second V site, V(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O6 pentagonal pyramids, edges with three equivalent Cr(1)O6 octahedra, and  a faceface with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-45°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent Li(1)O6 pentagonal pyramids, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), one V(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom. is represented by the CIF card [CIF]
data_LiV2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.466
_cell_length_c   5.466
_cell_angle_alpha   54.882
_cell_angle_beta   54.899
_cell_angle_gamma   54.881
_symmetry_Int_Tables_number   1
_cell_volume   101.697
_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
  Li  Li0  1  0.290  0.290  0.290  1.0
  V  V1  1  0.003  0.003  0.003  1.0
  V  V2  1  0.497  0.497  0.497  1.0
  Cr  Cr3  1  0.801  0.801  0.801  1.0
  O  O4  1  0.104  0.718  0.397  1.0
  O  O5  1  0.397  0.104  0.717  1.0
  O  O6  1  0.717  0.397  0.104  1.0
  O  O7  1  0.225  0.614  0.852  1.0
  O  O8  1  0.614  0.853  0.225  1.0
  O  O9  1  0.853  0.225  0.614  1.0
[/CIF]
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The structure described by LiV2CrO6 is Corundum-derived structured and crystallizes in the trigonal R3 space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent Cr(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-61°. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Li(1)O6 pentagonal pyramids, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second V site, V(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O6 pentagonal pyramids, edges with three equivalent Cr(1)O6 octahedra, and  a faceface with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-45°. Cr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent Li(1)O6 pentagonal pyramids, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), one V(2), and one Cr(1) atom to form a mixture of distorted edge and corner-sharing OLiV2Cr trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom. is represented by the CIF card [CIF]
data_LiV2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.464
_cell_length_b   5.466
_cell_length_c   5.466
_cell_angle_alpha   54.882
_cell_angle_beta   54.899
_cell_angle_gamma   54.881
_symmetry_Int_Tables_number   1
_cell_volume   101.697
_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
  Li  Li0  1  0.290  0.290  0.290  1.0
  V  V1  1  0.003  0.003  0.003  1.0
  V  V2  1  0.497  0.497  0.497  1.0
  Cr  Cr3  1  0.801  0.801  0.801  1.0
  O  O4  1  0.104  0.718  0.397  1.0
  O  O5  1  0.397  0.104  0.717  1.0
  O  O6  1  0.717  0.397  0.104  1.0
  O  O7  1  0.225  0.614  0.852  1.0
  O  O8  1  0.614  0.853  0.225  1.0
  O  O9  1  0.853  0.225  0.614  1.0
[/CIF]
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