The material described by LiV4O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 9-23°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 9-31°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded to one V(1) and three equivalent V(2) atoms to form a mixture of corner and edge-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.824
_cell_length_b   6.649
_cell_length_c   6.400
_cell_angle_alpha   106.299
_cell_angle_beta   90.000
_cell_angle_gamma   106.712
_symmetry_Int_Tables_number   1
_cell_volume   149.011
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.898  0.797  0.324  1.0
  V  V2  1  0.102  0.203  0.676  1.0
  V  V3  1  0.793  0.585  0.710  1.0
  V  V4  1  0.207  0.415  0.290  1.0
  O  O5  1  0.852  0.703  0.990  1.0
  O  O6  1  0.148  0.297  0.010  1.0
  O  O7  1  0.742  0.485  0.360  1.0
  O  O8  1  0.258  0.515  0.640  1.0
  O  O9  1  0.947  0.893  0.656  1.0
  O  O10  1  0.053  0.107  0.344  1.0
  O  O11  1  0.634  0.268  0.693  1.0
  O  O12  1  0.366  0.732  0.307  1.0
[/CIF]
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The material described by LiV4O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 9-23°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 9-31°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded to one V(1) and three equivalent V(2) atoms to form a mixture of corner and edge-sharing OV4 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.824
_cell_length_b   6.649
_cell_length_c   6.400
_cell_angle_alpha   106.299
_cell_angle_beta   90.000
_cell_angle_gamma   106.712
_symmetry_Int_Tables_number   1
_cell_volume   149.011
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.898  0.797  0.324  1.0
  V  V2  1  0.102  0.203  0.676  1.0
  V  V3  1  0.793  0.585  0.710  1.0
  V  V4  1  0.207  0.415  0.290  1.0
  O  O5  1  0.852  0.703  0.990  1.0
  O  O6  1  0.148  0.297  0.010  1.0
  O  O7  1  0.742  0.485  0.360  1.0
  O  O8  1  0.258  0.515  0.640  1.0
  O  O9  1  0.947  0.893  0.656  1.0
  O  O10  1  0.053  0.107  0.344  1.0
  O  O11  1  0.634  0.268  0.693  1.0
  O  O12  1  0.366  0.732  0.307  1.0
[/CIF]
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