The material described by LiV3O8 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form corner-sharing VO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom. is represented by the CIF file [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.566
_cell_length_b   5.566
_cell_length_c   5.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.575
_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  0.333  0.667  0.776  1.0
  V  V2  1  0.667  0.333  0.224  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.156  0.844  0.690  1.0
  O  O5  1  0.312  0.156  0.310  1.0
  O  O6  1  0.333  0.667  0.051  1.0
  O  O7  1  0.667  0.333  0.949  1.0
  O  O8  1  0.844  0.688  0.310  1.0
  O  O9  1  0.156  0.312  0.690  1.0
  O  O10  1  0.688  0.844  0.690  1.0
  O  O11  1  0.844  0.156  0.310  1.0
[/CIF]
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The material described by LiV3O8 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded in a distorted hexagonal planar geometry to six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form corner-sharing VO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom. is represented by the CIF file [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.566
_cell_length_b   5.566
_cell_length_c   5.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   159.575
_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  0.333  0.667  0.776  1.0
  V  V2  1  0.667  0.333  0.224  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.156  0.844  0.690  1.0
  O  O5  1  0.312  0.156  0.310  1.0
  O  O6  1  0.333  0.667  0.051  1.0
  O  O7  1  0.667  0.333  0.949  1.0
  O  O8  1  0.844  0.688  0.310  1.0
  O  O9  1  0.156  0.312  0.690  1.0
  O  O10  1  0.688  0.844  0.690  1.0
  O  O11  1  0.844  0.156  0.310  1.0
[/CIF]
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