The structure described by Li3Cu5O8 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 Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cu site, Cu(2) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cu(3) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra and edges with twelve equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(2)Li2Cu4 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Cu5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   5.883
_cell_angle_alpha   59.973
_cell_angle_beta   59.973
_cell_angle_gamma   59.973
_symmetry_Int_Tables_number   1
_cell_volume   143.851
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.743  0.743  0.743  1.0
  O  O9  1  0.738  0.250  0.250  1.0
  O  O10  1  0.250  0.250  0.738  1.0
  O  O11  1  0.250  0.738  0.250  1.0
  O  O12  1  0.750  0.262  0.750  1.0
  O  O13  1  0.750  0.750  0.262  1.0
  O  O14  1  0.262  0.750  0.750  1.0
  O  O15  1  0.257  0.257  0.257  1.0
[/CIF]
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The structure described by Li3Cu5O8 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 Cu(3)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Cu site, Cu(2) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Cu(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Cu(3) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra and edges with twelve equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Cu(1), one Cu(2), and two equivalent Cu(3) atoms to form OLi2Cu4 octahedra that share corners with six equivalent O(2)Li2Cu4 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li2Cu4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Cu5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   5.883
_cell_angle_alpha   59.973
_cell_angle_beta   59.973
_cell_angle_gamma   59.973
_symmetry_Int_Tables_number   1
_cell_volume   143.851
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.743  0.743  0.743  1.0
  O  O9  1  0.738  0.250  0.250  1.0
  O  O10  1  0.250  0.250  0.738  1.0
  O  O11  1  0.250  0.738  0.250  1.0
  O  O12  1  0.750  0.262  0.750  1.0
  O  O13  1  0.750  0.750  0.262  1.0
  O  O14  1  0.262  0.750  0.750  1.0
  O  O15  1  0.257  0.257  0.257  1.0
[/CIF]
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