The compound described by LiV2CrO6 is Corundum-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. In the second V site, V(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and  a faceface with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent V(2)O6 octahedra, edges with three equivalent V(4)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Cr site, Cr(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with three equivalent V(3)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one V(1), one V(3), and one Cr(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(4), and one Cr(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(4), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(3), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one V(2), one V(4), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(4), and one Cr(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one V(2), one V(3), and one Cr(2) atom. In the tenth O site, O(10) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(4), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(2), one V(2), one V(3), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(4), 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   5.031
_cell_length_b   9.640
_cell_length_c   5.031
_cell_angle_alpha   74.707
_cell_angle_beta   119.580
_cell_angle_gamma   105.028
_symmetry_Int_Tables_number   1
_cell_volume   202.251
_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  0.147  0.428  0.859  1.0
  Li  Li1  1  0.635  0.928  0.354  1.0
  V  V2  1  0.497  0.504  0.498  1.0
  V  V3  1  0.012  0.004  0.007  1.0
  V  V4  1  0.240  0.745  0.742  1.0
  V  V5  1  0.759  0.245  0.258  1.0
  Cr  Cr6  1  0.404  0.204  0.599  1.0
  Cr  Cr7  1  0.898  0.704  0.101  1.0
  O  O8  1  0.885  0.610  0.782  1.0
  O  O9  1  0.372  0.105  0.277  1.0
  O  O10  1  0.512  0.603  0.140  1.0
  O  O11  1  0.015  0.107  0.624  1.0
  O  O12  1  0.216  0.606  0.492  1.0
  O  O13  1  0.728  0.109  0.996  1.0
  O  O14  1  0.214  0.853  0.010  1.0
  O  O15  1  0.740  0.346  0.506  1.0
  O  O16  1  0.973  0.850  0.362  1.0
  O  O17  1  0.495  0.354  0.855  1.0
  O  O18  1  0.614  0.846  0.768  1.0
  O  O19  1  0.144  0.350  0.269  1.0
[/CIF]
.
The compound described by LiV2CrO6 is Corundum-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-59°. In the second V site, V(2) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with three equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and  a faceface with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent V(2)O6 octahedra, edges with three equivalent V(4)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Cr site, Cr(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with three equivalent V(3)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one V(1), one V(3), and one Cr(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(4), and one Cr(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one V(4), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(3), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one V(2), one V(4), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Li(2), one V(2), one V(3), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(4), and one Cr(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one V(2), one V(3), and one Cr(2) atom. In the tenth O site, O(10) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(4), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(2), one V(2), one V(3), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(4), 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   5.031
_cell_length_b   9.640
_cell_length_c   5.031
_cell_angle_alpha   74.707
_cell_angle_beta   119.580
_cell_angle_gamma   105.028
_symmetry_Int_Tables_number   1
_cell_volume   202.251
_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  0.147  0.428  0.859  1.0
  Li  Li1  1  0.635  0.928  0.354  1.0
  V  V2  1  0.497  0.504  0.498  1.0
  V  V3  1  0.012  0.004  0.007  1.0
  V  V4  1  0.240  0.745  0.742  1.0
  V  V5  1  0.759  0.245  0.258  1.0
  Cr  Cr6  1  0.404  0.204  0.599  1.0
  Cr  Cr7  1  0.898  0.704  0.101  1.0
  O  O8  1  0.885  0.610  0.782  1.0
  O  O9  1  0.372  0.105  0.277  1.0
  O  O10  1  0.512  0.603  0.140  1.0
  O  O11  1  0.015  0.107  0.624  1.0
  O  O12  1  0.216  0.606  0.492  1.0
  O  O13  1  0.728  0.109  0.996  1.0
  O  O14  1  0.214  0.853  0.010  1.0
  O  O15  1  0.740  0.346  0.506  1.0
  O  O16  1  0.973  0.850  0.362  1.0
  O  O17  1  0.495  0.354  0.855  1.0
  O  O18  1  0.614  0.846  0.768  1.0
  O  O19  1  0.144  0.350  0.269  1.0
[/CIF]
.