The material described by Li3Mn2CuO6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-85°. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 5°. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and two equivalent Mn(1) atoms to form distorted OLi3Mn2 square pyramids that share corners with four equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li2MnCu2 square pyramids, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 3-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra, corners with three equivalent O(3)Li2MnCu2 square pyramids, corners with four equivalent O(1)Li3Mn2 square pyramids, edges with four equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li2MnCu2 square pyramids, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form distorted OLi2MnCu2 square pyramids that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn2 square pyramids, corners with four equivalent O(3)Li2MnCu2 square pyramids, edges with two equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li2MnCu2 square pyramids. The corner-sharing octahedral tilt angles range from 2-85°. is represented by the CIF file [CIF]
data_Li3Mn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.820
_cell_length_b   5.725
_cell_length_c   7.494
_cell_angle_alpha   100.233
_cell_angle_beta   100.845
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   116.874
_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
  Cu  Cu0  1  0.333  0.667  0.667  1.0
  Li  Li1  1  0.333  0.167  0.667  1.0
  Li  Li2  1  0.010  0.510  0.021  1.0
  Li  Li3  1  0.656  0.823  0.312  1.0
  Mn  Mn4  1  0.000  0.999  0.000  1.0
  Mn  Mn5  1  0.667  0.334  0.333  1.0
  O  O6  1  0.512  0.777  0.024  1.0
  O  O7  1  0.154  0.557  0.309  1.0
  O  O8  1  0.172  0.103  0.345  1.0
  O  O9  1  0.494  0.230  0.989  1.0
  O  O10  1  0.823  0.443  0.645  1.0
  O  O11  1  0.844  0.891  0.688  1.0
[/CIF]
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The material described by Li3Mn2CuO6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-85°. Mn(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 5°. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and two equivalent Mn(1) atoms to form distorted OLi3Mn2 square pyramids that share corners with four equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li2MnCu2 square pyramids, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 3-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra, corners with three equivalent O(3)Li2MnCu2 square pyramids, corners with four equivalent O(1)Li3Mn2 square pyramids, edges with four equivalent O(2)Li3Mn3 octahedra, edges with two equivalent O(3)Li2MnCu2 square pyramids, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Cu(1) atoms to form distorted OLi2MnCu2 square pyramids that share corners with three equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn2 square pyramids, corners with four equivalent O(3)Li2MnCu2 square pyramids, edges with two equivalent O(2)Li3Mn3 octahedra, and edges with four equivalent O(3)Li2MnCu2 square pyramids. The corner-sharing octahedral tilt angles range from 2-85°. is represented by the CIF file [CIF]
data_Li3Mn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.820
_cell_length_b   5.725
_cell_length_c   7.494
_cell_angle_alpha   100.233
_cell_angle_beta   100.845
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   116.874
_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
  Cu  Cu0  1  0.333  0.667  0.667  1.0
  Li  Li1  1  0.333  0.167  0.667  1.0
  Li  Li2  1  0.010  0.510  0.021  1.0
  Li  Li3  1  0.656  0.823  0.312  1.0
  Mn  Mn4  1  0.000  0.999  0.000  1.0
  Mn  Mn5  1  0.667  0.334  0.333  1.0
  O  O6  1  0.512  0.777  0.024  1.0
  O  O7  1  0.154  0.557  0.309  1.0
  O  O8  1  0.172  0.103  0.345  1.0
  O  O9  1  0.494  0.230  0.989  1.0
  O  O10  1  0.823  0.443  0.645  1.0
  O  O11  1  0.844  0.891  0.688  1.0
[/CIF]
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