The structure described by Li2VCr3O8 crystallizes in the monoclinic C2/m space group. Li(1) 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 Cr(2)O6 octahedra, edges with two equivalent Li(1)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 9-12°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)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 9-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and two equivalent Cr(2) atoms to form OLi2VCr2 square pyramids that share corners with five equivalent O(1)Li2VCr2 square pyramids and edges with four equivalent O(2)Li2Cr3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi2Cr3 square pyramids that share corners with five equivalent O(2)Li2Cr3 square pyramids and edges with four equivalent O(1)Li2VCr2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Cr(1), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.909
_cell_length_b   5.910
_cell_length_c   5.974
_cell_angle_alpha   118.743
_cell_angle_beta   90.003
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   150.264
_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
  Cr  Cr0  1  0.500  1.000  1.000  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.773  0.546  0.787  1.0
  O  O6  1  0.227  0.454  0.213  1.0
  O  O7  1  0.267  0.534  0.788  1.0
  O  O8  1  0.733  0.466  0.212  1.0
  O  O9  1  0.774  0.021  0.795  1.0
  O  O10  1  0.246  0.021  0.795  1.0
  O  O11  1  0.754  0.979  0.205  1.0
  O  O12  1  0.226  0.979  0.205  1.0
  V  V13  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Li2VCr3O8 crystallizes in the monoclinic C2/m space group. Li(1) 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 Cr(2)O6 octahedra, edges with two equivalent Li(1)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 9-12°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)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 9-12°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and two equivalent Cr(2) atoms to form OLi2VCr2 square pyramids that share corners with five equivalent O(1)Li2VCr2 square pyramids and edges with four equivalent O(2)Li2Cr3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form OLi2Cr3 square pyramids that share corners with five equivalent O(2)Li2Cr3 square pyramids and edges with four equivalent O(1)Li2VCr2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one Cr(1), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.909
_cell_length_b   5.910
_cell_length_c   5.974
_cell_angle_alpha   118.743
_cell_angle_beta   90.003
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   150.264
_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
  Cr  Cr0  1  0.500  1.000  1.000  1.0
  Cr  Cr1  1  1.000  0.500  1.000  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.773  0.546  0.787  1.0
  O  O6  1  0.227  0.454  0.213  1.0
  O  O7  1  0.267  0.534  0.788  1.0
  O  O8  1  0.733  0.466  0.212  1.0
  O  O9  1  0.774  0.021  0.795  1.0
  O  O10  1  0.246  0.021  0.795  1.0
  O  O11  1  0.754  0.979  0.205  1.0
  O  O12  1  0.226  0.979  0.205  1.0
  V  V13  1  0.000  0.000  0.000  1.0
[/CIF]
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