The structure described by Li3V4CrO8 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(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(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, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)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, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(3), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with six equivalent O(1)Li3V2Cr octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2V3Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one Cr(1) atom to form OLi2V3Cr octahedra that share corners with six equivalent O(2)Li2V3Cr octahedra, edges with four equivalent O(2)Li2V3Cr octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(2), and two equivalent V(3) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3V2Cr octahedra, and edges with eight equivalent O(2)Li2V3Cr octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.057
_cell_length_b   6.057
_cell_length_c   6.088
_cell_angle_alpha   59.941
_cell_angle_beta   59.941
_cell_angle_gamma   60.677
_symmetry_Int_Tables_number   1
_cell_volume   158.570
_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  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.741  0.741  0.749  1.0
  O  O9  1  0.254  0.729  0.246  1.0
  O  O10  1  0.729  0.254  0.246  1.0
  O  O11  1  0.259  0.259  0.251  1.0
  O  O12  1  0.250  0.250  0.727  1.0
  O  O13  1  0.746  0.271  0.754  1.0
  O  O14  1  0.271  0.746  0.754  1.0
  O  O15  1  0.750  0.750  0.273  1.0
[/CIF]
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The structure described by Li3V4CrO8 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(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(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, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)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, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent V(3), and one Cr(1) atom to form OLi3V2Cr octahedra that share corners with six equivalent O(1)Li3V2Cr octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with eight equivalent O(2)Li2V3Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one Cr(1) atom to form OLi2V3Cr octahedra that share corners with six equivalent O(2)Li2V3Cr octahedra, edges with four equivalent O(2)Li2V3Cr octahedra, edges with four equivalent O(3)Li2V4 octahedra, and edges with four equivalent O(1)Li3V2Cr octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one V(1), one V(2), and two equivalent V(3) atoms to form OLi2V4 octahedra that share corners with six equivalent O(3)Li2V4 octahedra, edges with four equivalent O(1)Li3V2Cr octahedra, and edges with eight equivalent O(2)Li2V3Cr octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.057
_cell_length_b   6.057
_cell_length_c   6.088
_cell_angle_alpha   59.941
_cell_angle_beta   59.941
_cell_angle_gamma   60.677
_symmetry_Int_Tables_number   1
_cell_volume   158.570
_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  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.741  0.741  0.749  1.0
  O  O9  1  0.254  0.729  0.246  1.0
  O  O10  1  0.729  0.254  0.246  1.0
  O  O11  1  0.259  0.259  0.251  1.0
  O  O12  1  0.250  0.250  0.727  1.0
  O  O13  1  0.746  0.271  0.754  1.0
  O  O14  1  0.271  0.746  0.754  1.0
  O  O15  1  0.750  0.750  0.273  1.0
[/CIF]
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