The crystal structure described by Li3VCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(1)Li3VCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(3)Li3V2Cr octahedra, corners with four equivalent O(1)Li3VCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3VCr2 octahedra, corners with four equivalent O(3)Li3V2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.972
_cell_length_b   5.954
_cell_length_c   6.678
_cell_angle_alpha   76.357
_cell_angle_beta   77.153
_cell_angle_gamma   89.968
_symmetry_Int_Tables_number   1
_cell_volume   111.799
_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  0.999  1.000  0.001  1.0
  Cr  Cr1  1  0.334  0.667  0.332  1.0
  Li  Li2  1  0.667  0.833  0.667  1.0
  Li  Li3  1  0.998  0.499  0.005  1.0
  Li  Li4  1  0.336  0.168  0.329  1.0
  O  O5  1  0.502  0.234  0.994  1.0
  O  O6  1  0.831  0.433  0.339  1.0
  O  O7  1  0.838  0.902  0.323  1.0
  O  O8  1  0.495  0.764  0.010  1.0
  O  O9  1  0.173  0.572  0.656  1.0
  O  O10  1  0.161  0.094  0.677  1.0
  V  V11  1  0.667  0.333  0.667  1.0
[/CIF]
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The crystal structure described by Li3VCr2O6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with five equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share  a cornercorner with one O(3)Li3V2Cr octahedra,  a cornercorner with one O(1)Li3VCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(3)Li3V2Cr octahedra, corners with four equivalent O(1)Li3VCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent V(1), and one Cr(1) atom to form OLi3V2Cr octahedra that share  a cornercorner with one O(2)Li3Cr3 octahedra,  a cornercorner with one O(1)Li3VCr2 octahedra, corners with four equivalent O(3)Li3V2Cr octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(3)Li3V2Cr octahedra, and edges with four equivalent O(1)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VCr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.972
_cell_length_b   5.954
_cell_length_c   6.678
_cell_angle_alpha   76.357
_cell_angle_beta   77.153
_cell_angle_gamma   89.968
_symmetry_Int_Tables_number   1
_cell_volume   111.799
_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  0.999  1.000  0.001  1.0
  Cr  Cr1  1  0.334  0.667  0.332  1.0
  Li  Li2  1  0.667  0.833  0.667  1.0
  Li  Li3  1  0.998  0.499  0.005  1.0
  Li  Li4  1  0.336  0.168  0.329  1.0
  O  O5  1  0.502  0.234  0.994  1.0
  O  O6  1  0.831  0.433  0.339  1.0
  O  O7  1  0.838  0.902  0.323  1.0
  O  O8  1  0.495  0.764  0.010  1.0
  O  O9  1  0.173  0.572  0.656  1.0
  O  O10  1  0.161  0.094  0.677  1.0
  V  V11  1  0.667  0.333  0.667  1.0
[/CIF]
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