The crystal structure described by LiV3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Li sites. In the first Li site, 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 two equivalent V(2)O6 octahedra, corners with four 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, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four 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(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are six 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(4) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. 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 two equivalent Li(1)O6 octahedra, corners with four 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(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)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(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with four equivalent V(6)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(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(6)O6 octahedra, corners with four equivalent V(5)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(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(4)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(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the sixth V site, V(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)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(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four 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(5) atom to form OLi2V4 octahedra that share corners with two equivalent O(1)Li2V4 octahedra, corners with four equivalent O(2)Li2V4 octahedra, edges with two equivalent O(1)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra, edges with four equivalent O(3)LiV5 octahedra, and edges with four equivalent O(4)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(4), and one V(6) atom to form OLi2V4 octahedra that share corners with two equivalent O(2)Li2V4 octahedra, corners with four equivalent O(1)Li2V4 octahedra, edges with two equivalent O(1)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra, edges with four equivalent O(3)LiV5 octahedra, and edges with four equivalent O(4)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third O site, O(3) is bonded to one Li(1), one V(2), one V(3), one V(4), one V(5), and one V(6) atom to form OLiV5 octahedra that share corners with two equivalent O(3)LiV5 octahedra, corners with four equivalent O(4)LiV5 octahedra, edges with two equivalent O(3)LiV5 octahedra, edges with two equivalent O(4)LiV5 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with four equivalent O(2)Li2V4 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth O site, O(4) is bonded to one Li(2), one V(1), one V(3), one V(4), one V(5), and one V(6) atom to form OLiV5 octahedra that share corners with two equivalent O(4)LiV5 octahedra, corners with four equivalent O(3)LiV5 octahedra, edges with two equivalent O(3)LiV5 octahedra, edges with two equivalent O(4)LiV5 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with four equivalent O(2)Li2V4 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. is represented by the CIF card [CIF]
data_LiV3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.268
_cell_length_b   4.268
_cell_length_c   5.296
_cell_angle_alpha   66.270
_cell_angle_beta   66.270
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   79.324
_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  1.000  0.000  1.0
  O  O1  1  0.003  0.503  0.994  1.0
  O  O2  1  0.497  0.997  0.006  1.0
  O  O3  1  0.746  0.747  0.507  1.0
  O  O4  1  0.253  0.254  0.493  1.0
  V  V5  1  0.502  0.498  1.000  1.0
  V  V6  1  0.249  0.751  0.500  1.0
  V  V7  1  0.750  0.250  0.500  1.0
[/CIF]
.
The crystal structure described by LiV3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Li sites. In the first Li site, 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 two equivalent V(2)O6 octahedra, corners with four 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, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four 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(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are six 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(4) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. 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 two equivalent Li(1)O6 octahedra, corners with four 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(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, edges with two equivalent V(5)O6 octahedra, and edges with two equivalent V(6)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(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(5)O6 octahedra, corners with four equivalent V(6)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(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth V site, V(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(6)O6 octahedra, corners with four equivalent V(5)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(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(4)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(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the sixth V site, V(6) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)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(4)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four 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(5) atom to form OLi2V4 octahedra that share corners with two equivalent O(1)Li2V4 octahedra, corners with four equivalent O(2)Li2V4 octahedra, edges with two equivalent O(1)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra, edges with four equivalent O(3)LiV5 octahedra, and edges with four equivalent O(4)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(2), one V(4), and one V(6) atom to form OLi2V4 octahedra that share corners with two equivalent O(2)Li2V4 octahedra, corners with four equivalent O(1)Li2V4 octahedra, edges with two equivalent O(1)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra, edges with four equivalent O(3)LiV5 octahedra, and edges with four equivalent O(4)LiV5 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third O site, O(3) is bonded to one Li(1), one V(2), one V(3), one V(4), one V(5), and one V(6) atom to form OLiV5 octahedra that share corners with two equivalent O(3)LiV5 octahedra, corners with four equivalent O(4)LiV5 octahedra, edges with two equivalent O(3)LiV5 octahedra, edges with two equivalent O(4)LiV5 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with four equivalent O(2)Li2V4 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the fourth O site, O(4) is bonded to one Li(2), one V(1), one V(3), one V(4), one V(5), and one V(6) atom to form OLiV5 octahedra that share corners with two equivalent O(4)LiV5 octahedra, corners with four equivalent O(3)LiV5 octahedra, edges with two equivalent O(3)LiV5 octahedra, edges with two equivalent O(4)LiV5 octahedra, edges with four equivalent O(1)Li2V4 octahedra, and edges with four equivalent O(2)Li2V4 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. is represented by the CIF card [CIF]
data_LiV3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.268
_cell_length_b   4.268
_cell_length_c   5.296
_cell_angle_alpha   66.270
_cell_angle_beta   66.270
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   79.324
_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  1.000  0.000  1.0
  O  O1  1  0.003  0.503  0.994  1.0
  O  O2  1  0.497  0.997  0.006  1.0
  O  O3  1  0.746  0.747  0.507  1.0
  O  O4  1  0.253  0.254  0.493  1.0
  V  V5  1  0.502  0.498  1.000  1.0
  V  V6  1  0.249  0.751  0.500  1.0
  V  V7  1  0.750  0.250  0.500  1.0
[/CIF]
.