The compound described by Li3V5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third V site, V(3) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent V(2) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra and edges with twelve equivalent O(2)Li2V4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), one V(3), and two equivalent V(2) atoms to form OLi2V4 octahedra that share corners with six equivalent O(2)Li2V4 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with eight equivalent O(2)Li2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.072
_cell_length_c   6.072
_cell_angle_alpha   60.008
_cell_angle_beta   60.008
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   158.331
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.257  0.257  0.257  1.0
  O  O9  1  0.750  0.270  0.750  1.0
  O  O10  1  0.750  0.750  0.270  1.0
  O  O11  1  0.743  0.743  0.743  1.0
  O  O12  1  0.270  0.750  0.750  1.0
  O  O13  1  0.250  0.730  0.250  1.0
  O  O14  1  0.250  0.250  0.730  1.0
  O  O15  1  0.730  0.250  0.250  1.0
[/CIF]
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The compound described by Li3V5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent V sites. In the first V site, V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third V site, V(3) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent V(2) atoms to form OLi3V3 octahedra that share corners with six equivalent O(1)Li3V3 octahedra and edges with twelve equivalent O(2)Li2V4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one V(1), one V(3), and two equivalent V(2) atoms to form OLi2V4 octahedra that share corners with six equivalent O(2)Li2V4 octahedra, edges with four equivalent O(1)Li3V3 octahedra, and edges with eight equivalent O(2)Li2V4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.072
_cell_length_b   6.072
_cell_length_c   6.072
_cell_angle_alpha   60.008
_cell_angle_beta   60.008
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   158.331
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.000  1.0
  V  V6  1  0.000  0.500  0.500  1.0
  V  V7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.257  0.257  0.257  1.0
  O  O9  1  0.750  0.270  0.750  1.0
  O  O10  1  0.750  0.750  0.270  1.0
  O  O11  1  0.743  0.743  0.743  1.0
  O  O12  1  0.270  0.750  0.750  1.0
  O  O13  1  0.250  0.730  0.250  1.0
  O  O14  1  0.250  0.250  0.730  1.0
  O  O15  1  0.730  0.250  0.250  1.0
[/CIF]
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