The material structure described by LiV4O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) 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 V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   5.245
_cell_length_c   6.395
_cell_angle_alpha   93.568
_cell_angle_beta   93.698
_cell_angle_gamma   64.876
_symmetry_Int_Tables_number   1
_cell_volume   158.777
_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  0.000  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.340  0.340  0.289  1.0
  V  V4  1  0.660  0.660  0.711  1.0
  O  O5  1  0.230  0.230  0.061  1.0
  O  O6  1  0.224  0.224  0.492  1.0
  O  O7  1  0.217  0.717  0.255  1.0
  O  O8  1  0.281  0.784  0.745  1.0
  O  O9  1  0.719  0.216  0.255  1.0
  O  O10  1  0.783  0.283  0.745  1.0
  O  O11  1  0.770  0.770  0.939  1.0
  O  O12  1  0.776  0.776  0.508  1.0
[/CIF]
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The material structure described by LiV4O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-62°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one V(2) and one V(3) 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 V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   5.245
_cell_length_c   6.395
_cell_angle_alpha   93.568
_cell_angle_beta   93.698
_cell_angle_gamma   64.876
_symmetry_Int_Tables_number   1
_cell_volume   158.777
_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  0.000  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.340  0.340  0.289  1.0
  V  V4  1  0.660  0.660  0.711  1.0
  O  O5  1  0.230  0.230  0.061  1.0
  O  O6  1  0.224  0.224  0.492  1.0
  O  O7  1  0.217  0.717  0.255  1.0
  O  O8  1  0.281  0.784  0.745  1.0
  O  O9  1  0.719  0.216  0.255  1.0
  O  O10  1  0.783  0.283  0.745  1.0
  O  O11  1  0.770  0.770  0.939  1.0
  O  O12  1  0.776  0.776  0.508  1.0
[/CIF]
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