The material described by Li2V3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Li2V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   5.979
_cell_angle_alpha   59.277
_cell_angle_beta   59.277
_cell_angle_gamma   59.277
_symmetry_Int_Tables_number   1
_cell_volume   148.619
_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  0.876  0.876  0.876  1.0
  Li  Li1  1  0.124  0.124  0.124  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.739  0.739  0.739  1.0
  O  O7  1  0.749  0.287  0.749  1.0
  O  O8  1  0.287  0.749  0.749  1.0
  O  O9  1  0.749  0.749  0.287  1.0
  O  O10  1  0.251  0.251  0.713  1.0
  O  O11  1  0.713  0.251  0.251  1.0
  O  O12  1  0.251  0.713  0.251  1.0
  O  O13  1  0.261  0.261  0.261  1.0
[/CIF]
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The material described by Li2V3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Li2V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   5.979
_cell_length_c   5.979
_cell_angle_alpha   59.277
_cell_angle_beta   59.277
_cell_angle_gamma   59.277
_symmetry_Int_Tables_number   1
_cell_volume   148.619
_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  0.876  0.876  0.876  1.0
  Li  Li1  1  0.124  0.124  0.124  1.0
  V  V2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.739  0.739  0.739  1.0
  O  O7  1  0.749  0.287  0.749  1.0
  O  O8  1  0.287  0.749  0.749  1.0
  O  O9  1  0.749  0.749  0.287  1.0
  O  O10  1  0.251  0.251  0.713  1.0
  O  O11  1  0.713  0.251  0.251  1.0
  O  O12  1  0.251  0.713  0.251  1.0
  O  O13  1  0.261  0.261  0.261  1.0
[/CIF]
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