The material structure described by LiV3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.109
_cell_length_c   5.259
_cell_angle_alpha   79.958
_cell_angle_beta   79.958
_cell_angle_gamma   118.535
_symmetry_Int_Tables_number   1
_cell_volume   113.371
_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  0.339  0.661  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.661  0.339  0.000  1.0
  O  O4  1  0.262  0.262  0.217  1.0
  O  O5  1  0.923  0.603  0.201  1.0
  O  O6  1  0.603  0.923  0.201  1.0
  O  O7  1  0.077  0.397  0.799  1.0
  O  O8  1  0.738  0.738  0.783  1.0
  O  O9  1  0.397  0.077  0.799  1.0
[/CIF]
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The material structure described by LiV3O6 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.109
_cell_length_c   5.259
_cell_angle_alpha   79.958
_cell_angle_beta   79.958
_cell_angle_gamma   118.535
_symmetry_Int_Tables_number   1
_cell_volume   113.371
_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  0.339  0.661  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.661  0.339  0.000  1.0
  O  O4  1  0.262  0.262  0.217  1.0
  O  O5  1  0.923  0.603  0.201  1.0
  O  O6  1  0.603  0.923  0.201  1.0
  O  O7  1  0.077  0.397  0.799  1.0
  O  O8  1  0.738  0.738  0.783  1.0
  O  O9  1  0.397  0.077  0.799  1.0
[/CIF]
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