The structure described by Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Cu(1) is bonded to one O(4) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Cr(1) atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with two equivalent O(4)Cr3Cu trigonal pyramids, corners with two equivalent O(2)Li2Cr2 trigonal pyramids, corners with seven equivalent O(3)LiCr2Cu trigonal pyramids, and edges with two equivalent O(2)Li2Cr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Cr(1), and one Cu(1) atom to form distorted OLiCr2Cu trigonal pyramids that share  a cornercorner with one O(4)Cr3Cu trigonal pyramid, corners with two equivalent O(3)LiCr2Cu trigonal pyramids, corners with seven equivalent O(2)Li2Cr2 trigonal pyramids,  an edgeedge with one O(4)Cr3Cu trigonal pyramid, and edges with two equivalent O(3)LiCr2Cu trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted OCr3Cu trigonal pyramids that share corners with three equivalent O(3)LiCr2Cu trigonal pyramids, corners with six equivalent O(2)Li2Cr2 trigonal pyramids, and edges with three equivalent O(3)LiCr2Cu trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Cr3CuO8
_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   59.478
_cell_angle_beta   59.478
_cell_angle_gamma   59.478
_symmetry_Int_Tables_number   1
_cell_volume   144.136
_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  0.124  0.124  0.124  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.007  0.498  0.498  1.0
  Cr  Cr3  1  0.498  0.007  0.498  1.0
  Cr  Cr4  1  0.498  0.498  0.007  1.0
  Cu  Cu5  1  0.879  0.879  0.879  1.0
  O  O6  1  0.260  0.260  0.260  1.0
  O  O7  1  0.248  0.248  0.711  1.0
  O  O8  1  0.248  0.711  0.248  1.0
  O  O9  1  0.711  0.248  0.248  1.0
  O  O10  1  0.288  0.748  0.748  1.0
  O  O11  1  0.748  0.288  0.748  1.0
  O  O12  1  0.748  0.748  0.288  1.0
  O  O13  1  0.742  0.742  0.742  1.0
[/CIF]
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The structure described by Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, and edges with six equivalent Cr(1)O6 octahedra. Cr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. Cu(1) is bonded to one O(4) and three equivalent O(3) atoms to form CuO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Cr(1) atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with two equivalent O(4)Cr3Cu trigonal pyramids, corners with two equivalent O(2)Li2Cr2 trigonal pyramids, corners with seven equivalent O(3)LiCr2Cu trigonal pyramids, and edges with two equivalent O(2)Li2Cr2 trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Cr(1), and one Cu(1) atom to form distorted OLiCr2Cu trigonal pyramids that share  a cornercorner with one O(4)Cr3Cu trigonal pyramid, corners with two equivalent O(3)LiCr2Cu trigonal pyramids, corners with seven equivalent O(2)Li2Cr2 trigonal pyramids,  an edgeedge with one O(4)Cr3Cu trigonal pyramid, and edges with two equivalent O(3)LiCr2Cu trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Cr(1) and one Cu(1) atom to form distorted OCr3Cu trigonal pyramids that share corners with three equivalent O(3)LiCr2Cu trigonal pyramids, corners with six equivalent O(2)Li2Cr2 trigonal pyramids, and edges with three equivalent O(3)LiCr2Cu trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Cr3CuO8
_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   59.478
_cell_angle_beta   59.478
_cell_angle_gamma   59.478
_symmetry_Int_Tables_number   1
_cell_volume   144.136
_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  0.124  0.124  0.124  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Cr  Cr2  1  0.007  0.498  0.498  1.0
  Cr  Cr3  1  0.498  0.007  0.498  1.0
  Cr  Cr4  1  0.498  0.498  0.007  1.0
  Cu  Cu5  1  0.879  0.879  0.879  1.0
  O  O6  1  0.260  0.260  0.260  1.0
  O  O7  1  0.248  0.248  0.711  1.0
  O  O8  1  0.248  0.711  0.248  1.0
  O  O9  1  0.711  0.248  0.248  1.0
  O  O10  1  0.288  0.748  0.748  1.0
  O  O11  1  0.748  0.288  0.748  1.0
  O  O12  1  0.748  0.748  0.288  1.0
  O  O13  1  0.742  0.742  0.742  1.0
[/CIF]
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