The material described by LiV3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third V site, V(3) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth V site, V(4) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(3), one V(4), and two equivalent V(1) atoms to form OLi2V4 octahedra that share corners with three equivalent O(1)Li2V4 octahedra, corners with three equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(1)Li2V4 octahedra, edges with three equivalent O(2)Li2V4 octahedra, and edges with eight equivalent O(3)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Li(1), one V(2), one V(3), and two equivalent V(1) atoms to form OLi2V4 octahedra that share corners with three equivalent O(1)Li2V4 octahedra, corners with three equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with three equivalent O(1)Li2V4 octahedra, and edges with eight equivalent O(3)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), one V(4), and two equivalent V(3) atoms to form OLiV5 octahedra that share corners with six equivalent O(3)LiV5 octahedra, edges with four equivalent O(1)Li2V4 octahedra, edges with four equivalent O(2)Li2V4 octahedra, and edges with four equivalent O(3)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_LiV3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.984
_cell_length_b   5.275
_cell_length_c   5.381
_cell_angle_alpha   108.896
_cell_angle_beta   90.011
_cell_angle_gamma   90.009
_symmetry_Int_Tables_number   1
_cell_volume   80.129
_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  0.000  0.500  1.0
  O  O1  1  0.000  0.738  0.236  1.0
  O  O2  1  1.000  0.262  0.764  1.0
  O  O3  1  0.500  0.246  0.242  1.0
  O  O4  1  0.500  0.754  0.758  1.0
  V  V5  1  0.500  0.500  1.000  1.0
  V  V6  1  1.000  0.500  0.500  1.0
  V  V7  1  1.000  0.000  1.000  1.0
[/CIF]
.
The material described by LiV3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second V site, V(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third V site, V(3) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fourth V site, V(4) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(3), one V(4), and two equivalent V(1) atoms to form OLi2V4 octahedra that share corners with three equivalent O(1)Li2V4 octahedra, corners with three equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(1)Li2V4 octahedra, edges with three equivalent O(2)Li2V4 octahedra, and edges with eight equivalent O(3)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Li(1), one V(2), one V(3), and two equivalent V(1) atoms to form OLi2V4 octahedra that share corners with three equivalent O(1)Li2V4 octahedra, corners with three equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with three equivalent O(1)Li2V4 octahedra, and edges with eight equivalent O(3)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), one V(4), and two equivalent V(3) atoms to form OLiV5 octahedra that share corners with six equivalent O(3)LiV5 octahedra, edges with four equivalent O(1)Li2V4 octahedra, edges with four equivalent O(2)Li2V4 octahedra, and edges with four equivalent O(3)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_LiV3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.984
_cell_length_b   5.275
_cell_length_c   5.381
_cell_angle_alpha   108.896
_cell_angle_beta   90.011
_cell_angle_gamma   90.009
_symmetry_Int_Tables_number   1
_cell_volume   80.129
_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  0.000  0.500  1.0
  O  O1  1  0.000  0.738  0.236  1.0
  O  O2  1  1.000  0.262  0.764  1.0
  O  O3  1  0.500  0.246  0.242  1.0
  O  O4  1  0.500  0.754  0.758  1.0
  V  V5  1  0.500  0.500  1.000  1.0
  V  V6  1  1.000  0.500  0.500  1.0
  V  V7  1  1.000  0.000  1.000  1.0
[/CIF]
.