The material structure described by Li2V3CrO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one V(3) atom to form OLi2V3 square pyramids that share corners with five equivalent O(1)Li2V3 square pyramids and edges with four equivalent O(3)Li2V2Cr square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(3), and one Cr(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Cr(1) atom to form OLi2V2Cr square pyramids that share corners with five equivalent O(3)Li2V2Cr square pyramids and edges with four equivalent O(1)Li2V3 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Li2V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.964
_cell_length_c   5.992
_cell_angle_alpha   60.442
_cell_angle_beta   60.805
_cell_angle_gamma   60.480
_symmetry_Int_Tables_number   1
_cell_volume   150.940
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.268  0.257  0.219  1.0
  O  O7  1  0.275  0.767  0.206  1.0
  O  O8  1  0.762  0.764  0.216  1.0
  O  O9  1  0.254  0.732  0.797  1.0
  O  O10  1  0.746  0.268  0.203  1.0
  O  O11  1  0.238  0.236  0.784  1.0
  O  O12  1  0.725  0.233  0.794  1.0
  O  O13  1  0.732  0.743  0.781  1.0
[/CIF]
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The material structure described by Li2V3CrO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one V(3) atom to form OLi2V3 square pyramids that share corners with five equivalent O(1)Li2V3 square pyramids and edges with four equivalent O(3)Li2V2Cr square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(3), and one Cr(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Cr(1) atom to form OLi2V2Cr square pyramids that share corners with five equivalent O(3)Li2V2Cr square pyramids and edges with four equivalent O(1)Li2V3 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Li2V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.964
_cell_length_c   5.992
_cell_angle_alpha   60.442
_cell_angle_beta   60.805
_cell_angle_gamma   60.480
_symmetry_Int_Tables_number   1
_cell_volume   150.940
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.268  0.257  0.219  1.0
  O  O7  1  0.275  0.767  0.206  1.0
  O  O8  1  0.762  0.764  0.216  1.0
  O  O9  1  0.254  0.732  0.797  1.0
  O  O10  1  0.746  0.268  0.203  1.0
  O  O11  1  0.238  0.236  0.784  1.0
  O  O12  1  0.725  0.233  0.794  1.0
  O  O13  1  0.732  0.743  0.781  1.0
[/CIF]
.