The crystal structure described by Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, and edges with three equivalent O(2)LiMn2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.955
_cell_length_c   5.955
_cell_angle_alpha   59.080
_cell_angle_beta   59.080
_cell_angle_gamma   59.080
_symmetry_Int_Tables_number   1
_cell_volume   146.163
_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  0.120  0.120  0.120  1.0
  Li  Li1  1  0.880  0.880  0.880  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.708  0.254  0.254  1.0
  O  O8  1  0.254  0.254  0.708  1.0
  O  O9  1  0.254  0.708  0.254  1.0
  O  O10  1  0.746  0.292  0.746  1.0
  O  O11  1  0.746  0.746  0.292  1.0
  O  O12  1  0.292  0.746  0.746  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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The crystal structure described by Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids, and edges with three equivalent O(2)LiMn2Cu trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Cu trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Cu trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.955
_cell_length_b   5.955
_cell_length_c   5.955
_cell_angle_alpha   59.080
_cell_angle_beta   59.080
_cell_angle_gamma   59.080
_symmetry_Int_Tables_number   1
_cell_volume   146.163
_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  0.120  0.120  0.120  1.0
  Li  Li1  1  0.880  0.880  0.880  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.708  0.254  0.254  1.0
  O  O8  1  0.254  0.254  0.708  1.0
  O  O9  1  0.254  0.708  0.254  1.0
  O  O10  1  0.746  0.292  0.746  1.0
  O  O11  1  0.746  0.746  0.292  1.0
  O  O12  1  0.292  0.746  0.746  1.0
  O  O13  1  0.737  0.737  0.737  1.0
[/CIF]
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