The structure described by LiV3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. 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 V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second V site, V(2) 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 V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third V site, V(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth V site, V(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one V(4) atom to form OLi2V4 octahedra that share corners with six equivalent O(1)Li2V4 octahedra, edges with four equivalent O(1)Li2V4 octahedra, edges with four equivalent O(2)LiV5 octahedra, and edges with four equivalent O(3)LiV5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one V(3), two equivalent V(1), and two equivalent V(2) atoms to form OLiV5 octahedra that share corners with six equivalent O(2)LiV5 octahedra, edges with four equivalent O(3)LiV5 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one V(4), two equivalent V(1), and two equivalent V(2) atoms to form OLiV5 octahedra that share corners with six equivalent O(3)LiV5 octahedra, edges with four equivalent O(2)LiV5 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   5.300
_cell_length_c   5.304
_cell_angle_alpha   109.155
_cell_angle_beta   90.004
_cell_angle_gamma   90.008
_symmetry_Int_Tables_number   1
_cell_volume   80.549
_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  1.000  0.500  1.0
  O  O1  1  1.000  0.259  0.759  1.0
  O  O2  1  1.000  0.741  0.241  1.0
  O  O3  1  0.500  0.747  0.755  1.0
  O  O4  1  0.500  0.253  0.245  1.0
  V  V5  1  1.000  1.000  0.000  1.0
  V  V6  1  1.000  0.500  0.500  1.0
  V  V7  1  0.500  0.500  0.000  1.0
[/CIF]
.
The structure described by LiV3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. 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 V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second V site, V(2) 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 V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third V site, V(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fourth V site, V(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(3), and one V(4) atom to form OLi2V4 octahedra that share corners with six equivalent O(1)Li2V4 octahedra, edges with four equivalent O(1)Li2V4 octahedra, edges with four equivalent O(2)LiV5 octahedra, and edges with four equivalent O(3)LiV5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one V(3), two equivalent V(1), and two equivalent V(2) atoms to form OLiV5 octahedra that share corners with six equivalent O(2)LiV5 octahedra, edges with four equivalent O(3)LiV5 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(2), one V(4), two equivalent V(1), and two equivalent V(2) atoms to form OLiV5 octahedra that share corners with six equivalent O(3)LiV5 octahedra, edges with four equivalent O(2)LiV5 octahedra, and edges with eight equivalent O(1)Li2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.033
_cell_length_b   5.300
_cell_length_c   5.304
_cell_angle_alpha   109.155
_cell_angle_beta   90.004
_cell_angle_gamma   90.008
_symmetry_Int_Tables_number   1
_cell_volume   80.549
_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  1.000  0.500  1.0
  O  O1  1  1.000  0.259  0.759  1.0
  O  O2  1  1.000  0.741  0.241  1.0
  O  O3  1  0.500  0.747  0.755  1.0
  O  O4  1  0.500  0.253  0.245  1.0
  V  V5  1  1.000  1.000  0.000  1.0
  V  V6  1  1.000  0.500  0.500  1.0
  V  V7  1  0.500  0.500  0.000  1.0
[/CIF]
.