The crystal structure described by Li4VCr3O8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(3)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 two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Li site, Li(3) 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(1)O6 octahedra, 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 Cr(1)O6 octahedra, and edges with two equivalent Cr(2)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(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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 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 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 4-6°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with two equivalent O(1)Li3VCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with two equivalent O(2)Li3Cr3 octahedra, edges with two equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with two equivalent O(2)Li3Cr3 octahedra, corners with four equivalent O(1)Li3VCr2 octahedra, edges with two equivalent O(2)Li3Cr3 octahedra, edges with two equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Cr(1), and one Cr(2) atom to form OLi3VCr2 octahedra that share corners with six equivalent O(3)Li3VCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(1)Li3VCr2 octahedra, and edges with four equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li4VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.162
_cell_length_b   5.930
_cell_length_c   5.141
_cell_angle_alpha   89.991
_cell_angle_beta   70.485
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   148.345
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.252  0.500  1.0
  Li  Li3  1  1.000  0.748  0.500  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.249  1.000  1.0
  Cr  Cr6  1  0.500  0.751  0.000  1.0
  Cr  Cr7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.269  1.000  0.238  1.0
  O  O9  1  0.277  0.500  0.242  1.0
  O  O10  1  0.728  0.252  0.256  1.0
  O  O11  1  0.272  0.252  0.744  1.0
  O  O12  1  0.728  0.748  0.256  1.0
  O  O13  1  0.731  0.000  0.761  1.0
  O  O14  1  0.272  0.748  0.744  1.0
  O  O15  1  0.723  0.500  0.758  1.0
[/CIF]
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The crystal structure described by Li4VCr3O8 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(3)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 two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the third Li site, Li(3) 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(1)O6 octahedra, 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 Cr(1)O6 octahedra, and edges with two equivalent Cr(2)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(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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 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 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 4-6°. In the second Cr site, Cr(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one V(1), and two equivalent Cr(1) atoms to form OLi3VCr2 octahedra that share corners with two equivalent O(1)Li3VCr2 octahedra, corners with four equivalent O(2)Li3Cr3 octahedra, edges with two equivalent O(2)Li3Cr3 octahedra, edges with two equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Cr(2), and two equivalent Cr(1) atoms to form OLi3Cr3 octahedra that share corners with two equivalent O(2)Li3Cr3 octahedra, corners with four equivalent O(1)Li3VCr2 octahedra, edges with two equivalent O(2)Li3Cr3 octahedra, edges with two equivalent O(1)Li3VCr2 octahedra, and edges with eight equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one Cr(1), and one Cr(2) atom to form OLi3VCr2 octahedra that share corners with six equivalent O(3)Li3VCr2 octahedra, edges with four equivalent O(2)Li3Cr3 octahedra, edges with four equivalent O(1)Li3VCr2 octahedra, and edges with four equivalent O(3)Li3VCr2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li4VCr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.162
_cell_length_b   5.930
_cell_length_c   5.141
_cell_angle_alpha   89.991
_cell_angle_beta   70.485
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   148.345
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.252  0.500  1.0
  Li  Li3  1  1.000  0.748  0.500  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.500  0.249  1.000  1.0
  Cr  Cr6  1  0.500  0.751  0.000  1.0
  Cr  Cr7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.269  1.000  0.238  1.0
  O  O9  1  0.277  0.500  0.242  1.0
  O  O10  1  0.728  0.252  0.256  1.0
  O  O11  1  0.272  0.252  0.744  1.0
  O  O12  1  0.728  0.748  0.256  1.0
  O  O13  1  0.731  0.000  0.761  1.0
  O  O14  1  0.272  0.748  0.744  1.0
  O  O15  1  0.723  0.500  0.758  1.0
[/CIF]
.