The material described by LiV3O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one O(2), one O(6), and two equivalent O(5) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(3)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(7), and two equivalent O(3) atoms. In the second V site, V(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the third V site, V(3) is bonded to one O(1), one O(8), and two equivalent O(6) atoms to form distorted VO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(3) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(3) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one V(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one V(2) and one V(3) atom. is represented by the CIF file [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.485
_cell_length_b   6.485
_cell_length_c   7.203
_cell_angle_alpha   70.971
_cell_angle_beta   70.971
_cell_angle_gamma   31.342
_symmetry_Int_Tables_number   1
_cell_volume   148.273
_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  0.314  0.314  0.278  1.0
  V  V1  1  0.397  0.397  0.749  1.0
  V  V2  1  0.697  0.697  0.670  1.0
  V  V3  1  0.597  0.597  0.235  1.0
  O  O4  1  0.456  0.456  0.342  1.0
  O  O5  1  0.362  0.362  0.987  1.0
  O  O6  1  0.874  0.874  0.687  1.0
  O  O7  1  0.233  0.233  0.714  1.0
  O  O8  1  0.755  0.755  0.423  1.0
  O  O9  1  0.138  0.138  0.284  1.0
  O  O10  1  0.551  0.551  0.674  1.0
  O  O11  1  0.629  0.629  0.988  1.0
[/CIF]
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The material described by LiV3O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one O(2), one O(6), and two equivalent O(5) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(3)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(7), and two equivalent O(3) atoms. In the second V site, V(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the third V site, V(3) is bonded to one O(1), one O(8), and two equivalent O(6) atoms to form distorted VO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(3) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(3) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one V(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one V(2) and one V(3) atom. is represented by the CIF file [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.485
_cell_length_b   6.485
_cell_length_c   7.203
_cell_angle_alpha   70.971
_cell_angle_beta   70.971
_cell_angle_gamma   31.342
_symmetry_Int_Tables_number   1
_cell_volume   148.273
_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  0.314  0.314  0.278  1.0
  V  V1  1  0.397  0.397  0.749  1.0
  V  V2  1  0.697  0.697  0.670  1.0
  V  V3  1  0.597  0.597  0.235  1.0
  O  O4  1  0.456  0.456  0.342  1.0
  O  O5  1  0.362  0.362  0.987  1.0
  O  O6  1  0.874  0.874  0.687  1.0
  O  O7  1  0.233  0.233  0.714  1.0
  O  O8  1  0.755  0.755  0.423  1.0
  O  O9  1  0.138  0.138  0.284  1.0
  O  O10  1  0.551  0.551  0.674  1.0
  O  O11  1  0.629  0.629  0.988  1.0
[/CIF]
.