The crystal structure described by Li3V3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Li(2)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Li(2)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.909
_cell_length_b   5.909
_cell_length_c   5.909
_cell_angle_alpha   89.449
_cell_angle_beta   60.499
_cell_angle_gamma   119.864
_symmetry_Int_Tables_number   1
_cell_volume   146.579
_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  0.750  0.878  0.372  1.0
  Li  Li1  1  0.001  0.498  0.003  1.0
  Li  Li2  1  0.499  0.996  0.003  1.0
  O  O3  1  0.483  0.247  0.269  1.0
  O  O4  1  0.017  0.247  0.736  1.0
  O  O5  1  0.995  0.746  0.748  1.0
  O  O6  1  0.505  0.257  0.748  1.0
  O  O7  1  0.005  0.728  0.267  1.0
  O  O8  1  0.495  0.728  0.776  1.0
  O  O9  1  0.469  0.719  0.250  1.0
  O  O10  1  0.031  0.281  0.250  1.0
  V  V11  1  0.250  0.125  0.625  1.0
  V  V12  1  0.484  0.524  0.993  1.0
  V  V13  1  0.017  0.524  0.460  1.0
[/CIF]
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The crystal structure described by Li3V3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Li(2)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-64°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Li(2)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one V(1), and one V(2) atom. In the second O site, O(2) is bonded to one Li(2), one V(1), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.909
_cell_length_b   5.909
_cell_length_c   5.909
_cell_angle_alpha   89.449
_cell_angle_beta   60.499
_cell_angle_gamma   119.864
_symmetry_Int_Tables_number   1
_cell_volume   146.579
_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  0.750  0.878  0.372  1.0
  Li  Li1  1  0.001  0.498  0.003  1.0
  Li  Li2  1  0.499  0.996  0.003  1.0
  O  O3  1  0.483  0.247  0.269  1.0
  O  O4  1  0.017  0.247  0.736  1.0
  O  O5  1  0.995  0.746  0.748  1.0
  O  O6  1  0.505  0.257  0.748  1.0
  O  O7  1  0.005  0.728  0.267  1.0
  O  O8  1  0.495  0.728  0.776  1.0
  O  O9  1  0.469  0.719  0.250  1.0
  O  O10  1  0.031  0.281  0.250  1.0
  V  V11  1  0.250  0.125  0.625  1.0
  V  V12  1  0.484  0.524  0.993  1.0
  V  V13  1  0.017  0.524  0.460  1.0
[/CIF]
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