The material structure described by LiV3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. 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 Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.966
_cell_length_c   5.966
_cell_angle_alpha   60.084
_cell_angle_beta   60.084
_cell_angle_gamma   60.084
_symmetry_Int_Tables_number   1
_cell_volume   150.446
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  Zn  Zn4  1  0.121  0.121  0.121  1.0
  Zn  Zn5  1  0.879  0.879  0.879  1.0
  O  O6  1  0.743  0.743  0.743  1.0
  O  O7  1  0.286  0.749  0.749  1.0
  O  O8  1  0.714  0.251  0.251  1.0
  O  O9  1  0.251  0.251  0.714  1.0
  O  O10  1  0.251  0.714  0.251  1.0
  O  O11  1  0.257  0.257  0.257  1.0
  O  O12  1  0.749  0.286  0.749  1.0
  O  O13  1  0.749  0.749  0.286  1.0
[/CIF]
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The material structure described by LiV3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. 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 Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.966
_cell_length_c   5.966
_cell_angle_alpha   60.084
_cell_angle_beta   60.084
_cell_angle_gamma   60.084
_symmetry_Int_Tables_number   1
_cell_volume   150.446
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.000  0.500  0.500  1.0
  Zn  Zn4  1  0.121  0.121  0.121  1.0
  Zn  Zn5  1  0.879  0.879  0.879  1.0
  O  O6  1  0.743  0.743  0.743  1.0
  O  O7  1  0.286  0.749  0.749  1.0
  O  O8  1  0.714  0.251  0.251  1.0
  O  O9  1  0.251  0.251  0.714  1.0
  O  O10  1  0.251  0.714  0.251  1.0
  O  O11  1  0.257  0.257  0.257  1.0
  O  O12  1  0.749  0.286  0.749  1.0
  O  O13  1  0.749  0.749  0.286  1.0
[/CIF]
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