The material structure described by LiV3O8 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent V(6)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second Li site, Li(2) is bonded to one O(10), one O(9), and two equivalent O(13) atoms to form LiO4 tetrahedra that share corners with two equivalent V(6)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(14), one O(5), one O(7), and two equivalent O(3) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(2), one O(9), and two equivalent O(6) atoms. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(6), one O(8), and two equivalent O(11) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), and two equivalent O(14) atoms. In the sixth V site, V(6) is bonded to one O(13), one O(15), one O(5), one O(6), and two equivalent O(16) atoms to form distorted VO6 octahedra that share corners with two equivalent V(6)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(2) and one V(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one V(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one V(5) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one V(1), one V(3), and two equivalent V(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(5) atoms. In the fifteenth O site, O(15) is bonded to two equivalent Li(1), one V(4), and one V(6) atom to form corner-sharing OLi2V2 tetrahedra. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.623
_cell_length_b   6.970
_cell_length_c   12.473
_cell_angle_alpha   75.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.340
_cell_formula_units_Z   2
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  0.543  0.041  1.0
  Li  Li1  1  0.500  0.355  0.302  1.0
  V  V2  1  0.500  0.260  0.800  1.0
  V  V3  1  0.000  0.694  0.463  1.0
  V  V4  1  0.500  0.140  0.073  1.0
  V  V5  1  0.000  0.877  0.922  1.0
  V  V6  1  0.500  0.316  0.548  1.0
  V  V7  1  0.000  0.763  0.203  1.0
  O  O8  1  0.000  0.179  0.830  1.0
  O  O9  1  0.500  0.329  0.951  1.0
  O  O10  1  0.500  0.605  0.456  1.0
  O  O11  1  0.500  0.488  0.727  1.0
  O  O12  1  0.000  0.867  0.324  1.0
  O  O13  1  0.000  0.056  0.078  1.0
  O  O14  1  0.000  0.827  0.549  1.0
  O  O15  1  0.000  0.753  0.830  1.0
  O  O16  1  0.500  0.277  0.164  1.0
  O  O17  1  0.500  0.190  0.453  1.0
  O  O18  1  0.500  0.952  0.935  1.0
  O  O19  1  0.500  0.142  0.679  1.0
  O  O20  1  0.000  0.522  0.271  1.0
  O  O21  1  0.000  0.406  0.549  1.0
  O  O22  1  0.000  0.681  0.051  1.0
  O  O23  1  0.500  0.830  0.172  1.0
[/CIF]
.
The material structure described by LiV3O8 crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent V(6)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second Li site, Li(2) is bonded to one O(10), one O(9), and two equivalent O(13) atoms to form LiO4 tetrahedra that share corners with two equivalent V(6)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(4), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(14), one O(5), one O(7), and two equivalent O(3) atoms. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(2), one O(9), and two equivalent O(6) atoms. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(6), one O(8), and two equivalent O(11) atoms. In the fifth V site, V(5) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), and two equivalent O(14) atoms. In the sixth V site, V(6) is bonded to one O(13), one O(15), one O(5), one O(6), and two equivalent O(16) atoms to form distorted VO6 octahedra that share corners with two equivalent V(6)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(5) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(2) and one V(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one V(4), one V(6), and two equivalent V(3) atoms. In the seventh O site, O(7) is bonded in a single-bond geometry to one V(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Li(2) and one V(5) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one V(1), one V(3), and two equivalent V(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to two equivalent Li(2) and one V(6) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(5) atoms. In the fifteenth O site, O(15) is bonded to two equivalent Li(1), one V(4), and one V(6) atom to form corner-sharing OLi2V2 tetrahedra. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one V(3) and two equivalent V(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.623
_cell_length_b   6.970
_cell_length_c   12.473
_cell_angle_alpha   75.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.340
_cell_formula_units_Z   2
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  0.543  0.041  1.0
  Li  Li1  1  0.500  0.355  0.302  1.0
  V  V2  1  0.500  0.260  0.800  1.0
  V  V3  1  0.000  0.694  0.463  1.0
  V  V4  1  0.500  0.140  0.073  1.0
  V  V5  1  0.000  0.877  0.922  1.0
  V  V6  1  0.500  0.316  0.548  1.0
  V  V7  1  0.000  0.763  0.203  1.0
  O  O8  1  0.000  0.179  0.830  1.0
  O  O9  1  0.500  0.329  0.951  1.0
  O  O10  1  0.500  0.605  0.456  1.0
  O  O11  1  0.500  0.488  0.727  1.0
  O  O12  1  0.000  0.867  0.324  1.0
  O  O13  1  0.000  0.056  0.078  1.0
  O  O14  1  0.000  0.827  0.549  1.0
  O  O15  1  0.000  0.753  0.830  1.0
  O  O16  1  0.500  0.277  0.164  1.0
  O  O17  1  0.500  0.190  0.453  1.0
  O  O18  1  0.500  0.952  0.935  1.0
  O  O19  1  0.500  0.142  0.679  1.0
  O  O20  1  0.000  0.522  0.271  1.0
  O  O21  1  0.000  0.406  0.549  1.0
  O  O22  1  0.000  0.681  0.051  1.0
  O  O23  1  0.500  0.830  0.172  1.0
[/CIF]
.