The compound described by Li4CrCu3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra and edges with twelve equivalent O(2)Li3CrCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cu(1) atoms to form OLi3CrCu2 octahedra that share corners with six equivalent O(2)Li3CrCu2 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li3CrCu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrCu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.142
_cell_length_b   10.141
_cell_length_c   14.338
_cell_angle_alpha   19.505
_cell_angle_beta   19.504
_cell_angle_gamma   33.618
_symmetry_Int_Tables_number   1
_cell_volume   142.332
_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  1.000  0.000  0.500  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.000  1.000  1.0
  Cu  Cu5  1  1.000  0.500  1.000  1.0
  Cu  Cu6  1  0.500  1.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  1.000  1.000  0.259  1.0
  O  O9  1  1.000  0.507  0.252  1.0
  O  O10  1  0.507  1.000  0.252  1.0
  O  O11  1  0.000  0.000  0.741  1.0
  O  O12  1  0.494  0.494  0.266  1.0
  O  O13  1  0.000  0.493  0.748  1.0
  O  O14  1  0.493  0.000  0.748  1.0
  O  O15  1  0.506  0.506  0.734  1.0
[/CIF]
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The compound described by Li4CrCu3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Cu(1) atoms to form OLi3Cu3 octahedra that share corners with six equivalent O(1)Li3Cu3 octahedra and edges with twelve equivalent O(2)Li3CrCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cu(1) atoms to form OLi3CrCu2 octahedra that share corners with six equivalent O(2)Li3CrCu2 octahedra, edges with four equivalent O(1)Li3Cu3 octahedra, and edges with eight equivalent O(2)Li3CrCu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4CrCu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.142
_cell_length_b   10.141
_cell_length_c   14.338
_cell_angle_alpha   19.505
_cell_angle_beta   19.504
_cell_angle_gamma   33.618
_symmetry_Int_Tables_number   1
_cell_volume   142.332
_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  1.000  0.000  0.500  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.000  1.000  1.0
  Cu  Cu5  1  1.000  0.500  1.000  1.0
  Cu  Cu6  1  0.500  1.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  1.000  1.000  0.259  1.0
  O  O9  1  1.000  0.507  0.252  1.0
  O  O10  1  0.507  1.000  0.252  1.0
  O  O11  1  0.000  0.000  0.741  1.0
  O  O12  1  0.494  0.494  0.266  1.0
  O  O13  1  0.000  0.493  0.748  1.0
  O  O14  1  0.493  0.000  0.748  1.0
  O  O15  1  0.506  0.506  0.734  1.0
[/CIF]
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