The crystal structure described by Li5V3CrO8 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-58°. In the second Li site, Li(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, edges with six equivalent V(1)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 Li(2)O6 octahedra, corners with six equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share edges with four equivalent O(2)Li3V2Cr octahedra and edges with two equivalent O(4)Li3V3 pentagonal pyramids. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), three equivalent Li(3), and three equivalent V(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent V(1) atoms to form distorted edge-sharing OLi3V3 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li5V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.914
_cell_length_c   9.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   301.284
_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  0.000  0.000  0.514  1.0
  Li  Li1  1  0.333  0.667  0.725  1.0
  Li  Li2  1  0.196  0.804  0.945  1.0
  Li  Li3  1  0.196  0.393  0.945  1.0
  Li  Li4  1  0.607  0.804  0.945  1.0
  Li  Li5  1  0.393  0.196  0.445  1.0
  Li  Li6  1  0.667  0.333  0.225  1.0
  Li  Li7  1  0.804  0.607  0.445  1.0
  Li  Li8  1  0.804  0.196  0.445  1.0
  Li  Li9  1  0.000  0.000  0.014  1.0
  V  V10  1  0.170  0.830  0.212  1.0
  V  V11  1  0.830  0.660  0.712  1.0
  V  V12  1  0.170  0.340  0.212  1.0
  V  V13  1  0.660  0.830  0.212  1.0
  V  V14  1  0.340  0.170  0.712  1.0
  V  V15  1  0.830  0.170  0.712  1.0
  Cr  Cr16  1  0.333  0.667  0.474  1.0
  Cr  Cr17  1  0.667  0.333  0.974  1.0
  O  O18  1  0.165  0.835  0.590  1.0
  O  O19  1  0.021  0.511  0.340  1.0
  O  O20  1  0.000  0.000  0.824  1.0
  O  O21  1  0.165  0.331  0.590  1.0
  O  O22  1  0.489  0.979  0.340  1.0
  O  O23  1  0.333  0.667  0.091  1.0
  O  O24  1  0.489  0.511  0.340  1.0
  O  O25  1  0.331  0.165  0.090  1.0
  O  O26  1  0.669  0.835  0.590  1.0
  O  O27  1  0.511  0.489  0.840  1.0
  O  O28  1  0.835  0.669  0.090  1.0
  O  O29  1  0.511  0.021  0.840  1.0
  O  O30  1  0.667  0.333  0.591  1.0
  O  O31  1  0.979  0.489  0.840  1.0
  O  O32  1  0.835  0.165  0.090  1.0
  O  O33  1  0.000  0.000  0.324  1.0
[/CIF]
.
The crystal structure described by Li5V3CrO8 crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-58°. In the second Li site, Li(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, edges with six equivalent V(1)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 Li(2)O6 octahedra, corners with six equivalent V(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share edges with four equivalent O(2)Li3V2Cr octahedra and edges with two equivalent O(4)Li3V3 pentagonal pyramids. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), three equivalent Li(3), and three equivalent V(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Li(3) and three equivalent V(1) atoms to form distorted edge-sharing OLi3V3 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li5V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.914
_cell_length_c   9.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   301.284
_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  0.000  0.000  0.514  1.0
  Li  Li1  1  0.333  0.667  0.725  1.0
  Li  Li2  1  0.196  0.804  0.945  1.0
  Li  Li3  1  0.196  0.393  0.945  1.0
  Li  Li4  1  0.607  0.804  0.945  1.0
  Li  Li5  1  0.393  0.196  0.445  1.0
  Li  Li6  1  0.667  0.333  0.225  1.0
  Li  Li7  1  0.804  0.607  0.445  1.0
  Li  Li8  1  0.804  0.196  0.445  1.0
  Li  Li9  1  0.000  0.000  0.014  1.0
  V  V10  1  0.170  0.830  0.212  1.0
  V  V11  1  0.830  0.660  0.712  1.0
  V  V12  1  0.170  0.340  0.212  1.0
  V  V13  1  0.660  0.830  0.212  1.0
  V  V14  1  0.340  0.170  0.712  1.0
  V  V15  1  0.830  0.170  0.712  1.0
  Cr  Cr16  1  0.333  0.667  0.474  1.0
  Cr  Cr17  1  0.667  0.333  0.974  1.0
  O  O18  1  0.165  0.835  0.590  1.0
  O  O19  1  0.021  0.511  0.340  1.0
  O  O20  1  0.000  0.000  0.824  1.0
  O  O21  1  0.165  0.331  0.590  1.0
  O  O22  1  0.489  0.979  0.340  1.0
  O  O23  1  0.333  0.667  0.091  1.0
  O  O24  1  0.489  0.511  0.340  1.0
  O  O25  1  0.331  0.165  0.090  1.0
  O  O26  1  0.669  0.835  0.590  1.0
  O  O27  1  0.511  0.489  0.840  1.0
  O  O28  1  0.835  0.669  0.090  1.0
  O  O29  1  0.511  0.021  0.840  1.0
  O  O30  1  0.667  0.333  0.591  1.0
  O  O31  1  0.979  0.489  0.840  1.0
  O  O32  1  0.835  0.165  0.090  1.0
  O  O33  1  0.000  0.000  0.324  1.0
[/CIF]
.