The material structure described by LiV4O8 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent V(3)O4 tetrahedra, and  an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third V site, V(3) is bonded to one O(3), one O(5), and two equivalent O(6) atoms to form VO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form distorted edge-sharing OLiV3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form distorted edge-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. is represented by the CIF card [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.160
_cell_length_c   6.334
_cell_angle_alpha   89.981
_cell_angle_beta   90.021
_cell_angle_gamma   67.275
_symmetry_Int_Tables_number   1
_cell_volume   155.402
_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  0.666  0.676  0.250  1.0
  V  V1  1  0.996  0.997  0.993  1.0
  V  V2  1  0.996  0.997  0.507  1.0
  V  V3  1  0.350  0.351  0.250  1.0
  V  V4  1  0.643  0.643  0.750  1.0
  O  O5  1  0.232  0.232  0.037  1.0
  O  O6  1  0.232  0.232  0.463  1.0
  O  O7  1  0.230  0.733  0.250  1.0
  O  O8  1  0.256  0.788  0.750  1.0
  O  O9  1  0.731  0.230  0.250  1.0
  O  O10  1  0.788  0.256  0.750  1.0
  O  O11  1  0.770  0.771  0.975  1.0
  O  O12  1  0.771  0.770  0.525  1.0
[/CIF]
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The material structure described by LiV4O8 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(2), one O(4), and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent V(3)O4 tetrahedra, and  an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, corners with three equivalent V(3)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the third V site, V(3) is bonded to one O(3), one O(5), and two equivalent O(6) atoms to form VO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form distorted edge-sharing OLiV3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form distorted edge-sharing OLiV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(3) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. is represented by the CIF card [CIF]
data_LiV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.160
_cell_length_c   6.334
_cell_angle_alpha   89.981
_cell_angle_beta   90.021
_cell_angle_gamma   67.275
_symmetry_Int_Tables_number   1
_cell_volume   155.402
_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  0.666  0.676  0.250  1.0
  V  V1  1  0.996  0.997  0.993  1.0
  V  V2  1  0.996  0.997  0.507  1.0
  V  V3  1  0.350  0.351  0.250  1.0
  V  V4  1  0.643  0.643  0.750  1.0
  O  O5  1  0.232  0.232  0.037  1.0
  O  O6  1  0.232  0.232  0.463  1.0
  O  O7  1  0.230  0.733  0.250  1.0
  O  O8  1  0.256  0.788  0.750  1.0
  O  O9  1  0.731  0.230  0.250  1.0
  O  O10  1  0.788  0.256  0.750  1.0
  O  O11  1  0.770  0.771  0.975  1.0
  O  O12  1  0.771  0.770  0.525  1.0
[/CIF]
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