The structure described by Li2Mn3CuO8 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. 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 Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 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 Mn(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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are four 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 six equivalent O(3)LiMn2Cu tetrahedra and corners with three equivalent O(4)Mn3Cu trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu tetrahedra that share corners with two equivalent O(3)LiMn2Cu tetrahedra,  a cornercorner with one O(4)Mn3Cu trigonal pyramid, corners with two equivalent O(1)LiMn3 trigonal pyramids, edges with two equivalent O(3)LiMn2Cu tetrahedra, and  an edgeedge with one O(4)Mn3Cu trigonal pyramid. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Cu(1) atom to form distorted OMn3Cu trigonal pyramids that share corners with three equivalent O(3)LiMn2Cu tetrahedra, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(3)LiMn2Cu tetrahedra. is represented by the CIF file [CIF]
data_Li2Mn3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   5.927
_cell_length_c   5.927
_cell_angle_alpha   58.977
_cell_angle_beta   58.977
_cell_angle_gamma   58.977
_symmetry_Int_Tables_number   1
_cell_volume   143.807
_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  0.497  0.497  0.497  1.0
  Mn  Mn2  1  0.006  0.499  0.499  1.0
  Mn  Mn3  1  0.499  0.006  0.499  1.0
  Mn  Mn4  1  0.499  0.499  0.006  1.0
  Cu  Cu5  1  0.884  0.884  0.884  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.250  0.250  0.710  1.0
  O  O8  1  0.250  0.710  0.250  1.0
  O  O9  1  0.710  0.250  0.250  1.0
  O  O10  1  0.290  0.746  0.746  1.0
  O  O11  1  0.746  0.290  0.746  1.0
  O  O12  1  0.746  0.746  0.290  1.0
  O  O13  1  0.739  0.739  0.739  1.0
[/CIF]
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The structure described by Li2Mn3CuO8 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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. 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 Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 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 Mn(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 Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are four 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 six equivalent O(3)LiMn2Cu tetrahedra and corners with three equivalent O(4)Mn3Cu trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Cu(1) atom to form distorted OLiMn2Cu tetrahedra that share corners with two equivalent O(3)LiMn2Cu tetrahedra,  a cornercorner with one O(4)Mn3Cu trigonal pyramid, corners with two equivalent O(1)LiMn3 trigonal pyramids, edges with two equivalent O(3)LiMn2Cu tetrahedra, and  an edgeedge with one O(4)Mn3Cu trigonal pyramid. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Cu(1) atom to form distorted OMn3Cu trigonal pyramids that share corners with three equivalent O(3)LiMn2Cu tetrahedra, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(3)LiMn2Cu tetrahedra. is represented by the CIF file [CIF]
data_Li2Mn3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.927
_cell_length_b   5.927
_cell_length_c   5.927
_cell_angle_alpha   58.977
_cell_angle_beta   58.977
_cell_angle_gamma   58.977
_symmetry_Int_Tables_number   1
_cell_volume   143.807
_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  0.497  0.497  0.497  1.0
  Mn  Mn2  1  0.006  0.499  0.499  1.0
  Mn  Mn3  1  0.499  0.006  0.499  1.0
  Mn  Mn4  1  0.499  0.499  0.006  1.0
  Cu  Cu5  1  0.884  0.884  0.884  1.0
  O  O6  1  0.263  0.263  0.263  1.0
  O  O7  1  0.250  0.250  0.710  1.0
  O  O8  1  0.250  0.710  0.250  1.0
  O  O9  1  0.710  0.250  0.250  1.0
  O  O10  1  0.290  0.746  0.746  1.0
  O  O11  1  0.746  0.290  0.746  1.0
  O  O12  1  0.746  0.746  0.290  1.0
  O  O13  1  0.739  0.739  0.739  1.0
[/CIF]
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