The material described by Li3V2Cr2O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), 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 Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) 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 Cr(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), 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 Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(2), one Cr(1), and one Cr(2) atom to form OLi2VCr2 square pyramids that share corners with two equivalent O(2)Li2V2Cr square pyramids, corners with two equivalent O(3)Li2VCr2 square pyramids, corners with five equivalent O(1)Li2VCr2 square pyramids, edges with four equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(2)Li2V2Cr square pyramids, and edges with two equivalent O(3)Li2VCr2 square pyramids. In the second O site, O(2) 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 two equivalent O(1)Li2VCr2 square pyramids, corners with two equivalent O(3)Li2VCr2 square pyramids, corners with five equivalent O(2)Li2V2Cr square pyramids, edges with four equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(1)Li2VCr2 square pyramids, and edges with two equivalent O(3)Li2VCr2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(1), one Cr(1), and one Cr(2) atom to form OLi2VCr2 square pyramids that share corners with two equivalent O(2)Li2V2Cr square pyramids, corners with two equivalent O(1)Li2VCr2 square pyramids, corners with five equivalent O(3)Li2VCr2 square pyramids, edges with four equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(2)Li2V2Cr square pyramids, and edges with two equivalent O(1)Li2VCr2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(2) atom to form OLi3V2Cr octahedra that share corners with six equivalent O(4)Li3V2Cr octahedra, edges with four equivalent O(2)Li2V2Cr square pyramids, edges with four equivalent O(1)Li2VCr2 square pyramids, and edges with four equivalent O(3)Li2VCr2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3V2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.950
_cell_length_c   5.960
_cell_angle_alpha   90.907
_cell_angle_beta   119.478
_cell_angle_gamma   119.135
_symmetry_Int_Tables_number   1
_cell_volume   149.166
_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  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.519  0.733  0.764  1.0
  O  O8  1  0.463  0.715  0.230  1.0
  O  O9  1  0.977  0.737  0.218  1.0
  O  O10  1  0.999  0.744  0.767  1.0
  O  O11  1  0.001  0.256  0.233  1.0
  O  O12  1  0.023  0.263  0.782  1.0
  O  O13  1  0.537  0.285  0.770  1.0
  O  O14  1  0.481  0.267  0.236  1.0
[/CIF]
.
The material described by Li3V2Cr2O8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), 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 Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) 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 Cr(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), 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 Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(2), one Cr(1), and one Cr(2) atom to form OLi2VCr2 square pyramids that share corners with two equivalent O(2)Li2V2Cr square pyramids, corners with two equivalent O(3)Li2VCr2 square pyramids, corners with five equivalent O(1)Li2VCr2 square pyramids, edges with four equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(2)Li2V2Cr square pyramids, and edges with two equivalent O(3)Li2VCr2 square pyramids. In the second O site, O(2) 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 two equivalent O(1)Li2VCr2 square pyramids, corners with two equivalent O(3)Li2VCr2 square pyramids, corners with five equivalent O(2)Li2V2Cr square pyramids, edges with four equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(1)Li2VCr2 square pyramids, and edges with two equivalent O(3)Li2VCr2 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(1), one Cr(1), and one Cr(2) atom to form OLi2VCr2 square pyramids that share corners with two equivalent O(2)Li2V2Cr square pyramids, corners with two equivalent O(1)Li2VCr2 square pyramids, corners with five equivalent O(3)Li2VCr2 square pyramids, edges with four equivalent O(4)Li3V2Cr octahedra, edges with two equivalent O(2)Li2V2Cr square pyramids, and edges with two equivalent O(1)Li2VCr2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Cr(2) atom to form OLi3V2Cr octahedra that share corners with six equivalent O(4)Li3V2Cr octahedra, edges with four equivalent O(2)Li2V2Cr square pyramids, edges with four equivalent O(1)Li2VCr2 square pyramids, and edges with four equivalent O(3)Li2VCr2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3V2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.950
_cell_length_c   5.960
_cell_angle_alpha   90.907
_cell_angle_beta   119.478
_cell_angle_gamma   119.135
_symmetry_Int_Tables_number   1
_cell_volume   149.166
_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  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.500  0.000  1.0
  Cr  Cr6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.519  0.733  0.764  1.0
  O  O8  1  0.463  0.715  0.230  1.0
  O  O9  1  0.977  0.737  0.218  1.0
  O  O10  1  0.999  0.744  0.767  1.0
  O  O11  1  0.001  0.256  0.233  1.0
  O  O12  1  0.023  0.263  0.782  1.0
  O  O13  1  0.537  0.285  0.770  1.0
  O  O14  1  0.481  0.267  0.236  1.0
[/CIF]
.