The crystal structure described by LiV3Zn2O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) 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 Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), 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), one V(1), one V(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(2), and one Zn(1) atom. is represented by the CIF card [CIF]
data_LiV3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   5.960
_cell_length_c   5.972
_cell_angle_alpha   90.533
_cell_angle_beta   119.806
_cell_angle_gamma   119.511
_symmetry_Int_Tables_number   1
_cell_volume   150.836
_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  0.750  0.625  0.375  1.0
  O  O1  1  0.229  0.375  0.603  1.0
  O  O2  1  0.272  0.876  0.147  1.0
  O  O3  1  0.776  0.367  0.613  1.0
  O  O4  1  0.723  0.883  0.137  1.0
  O  O5  1  0.718  0.875  0.592  1.0
  O  O6  1  0.254  0.412  0.137  1.0
  O  O7  1  0.246  0.836  0.613  1.0
  O  O8  1  0.782  0.376  0.158  1.0
  V  V9  1  0.250  0.625  0.875  1.0
  V  V10  1  0.751  0.126  0.376  1.0
  V  V11  1  0.250  0.625  0.374  1.0
  Zn  Zn12  1  0.990  0.005  0.996  1.0
  Zn  Zn13  1  0.509  0.244  0.754  1.0
[/CIF]
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The crystal structure described by LiV3Zn2O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) 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 Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one V(1), two equivalent V(2), 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), one V(1), one V(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(2), and one Zn(1) atom. is represented by the CIF card [CIF]
data_LiV3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   5.960
_cell_length_c   5.972
_cell_angle_alpha   90.533
_cell_angle_beta   119.806
_cell_angle_gamma   119.511
_symmetry_Int_Tables_number   1
_cell_volume   150.836
_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  0.750  0.625  0.375  1.0
  O  O1  1  0.229  0.375  0.603  1.0
  O  O2  1  0.272  0.876  0.147  1.0
  O  O3  1  0.776  0.367  0.613  1.0
  O  O4  1  0.723  0.883  0.137  1.0
  O  O5  1  0.718  0.875  0.592  1.0
  O  O6  1  0.254  0.412  0.137  1.0
  O  O7  1  0.246  0.836  0.613  1.0
  O  O8  1  0.782  0.376  0.158  1.0
  V  V9  1  0.250  0.625  0.875  1.0
  V  V10  1  0.751  0.126  0.376  1.0
  V  V11  1  0.250  0.625  0.374  1.0
  Zn  Zn12  1  0.990  0.005  0.996  1.0
  Zn  Zn13  1  0.509  0.244  0.754  1.0
[/CIF]
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