The material structure described by LiV2CrO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom. 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. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(2), 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(2), and one Cr(1) atom. In the sixth O site, O(6) 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   5.086
_cell_length_b   5.075
_cell_length_c   5.444
_cell_angle_alpha   117.716
_cell_angle_beta   61.508
_cell_angle_gamma   121.199
_symmetry_Int_Tables_number   1
_cell_volume   101.111
_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  0.718  0.283  0.854  1.0
  V  V1  1  0.006  0.007  0.010  1.0
  V  V2  1  0.505  0.504  0.492  1.0
  Cr  Cr3  1  0.196  0.799  0.408  1.0
  O  O4  1  0.276  0.107  0.218  1.0
  O  O5  1  0.904  0.384  0.211  1.0
  O  O6  1  0.620  0.738  0.212  1.0
  O  O7  1  0.367  0.209  0.707  1.0
  O  O8  1  0.132  0.617  0.697  1.0
  O  O9  1  0.774  0.853  0.693  1.0
[/CIF]
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The material structure described by LiV2CrO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-46°. Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom. 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. In the third O site, O(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one V(1), one V(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(2), 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(2), and one Cr(1) atom. In the sixth O site, O(6) 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   5.086
_cell_length_b   5.075
_cell_length_c   5.444
_cell_angle_alpha   117.716
_cell_angle_beta   61.508
_cell_angle_gamma   121.199
_symmetry_Int_Tables_number   1
_cell_volume   101.111
_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  0.718  0.283  0.854  1.0
  V  V1  1  0.006  0.007  0.010  1.0
  V  V2  1  0.505  0.504  0.492  1.0
  Cr  Cr3  1  0.196  0.799  0.408  1.0
  O  O4  1  0.276  0.107  0.218  1.0
  O  O5  1  0.904  0.384  0.211  1.0
  O  O6  1  0.620  0.738  0.212  1.0
  O  O7  1  0.367  0.209  0.707  1.0
  O  O8  1  0.132  0.617  0.697  1.0
  O  O9  1  0.774  0.853  0.693  1.0
[/CIF]
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