The material structure described by Li2Mn2CuO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cu trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   5.110
_cell_length_c   10.316
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.182
_symmetry_Int_Tables_number   1
_cell_volume   230.430
_cell_formula_units_Z   2
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  0.173  0.673  0.250  1.0
  Li  Li1  1  0.327  0.827  0.750  1.0
  Li  Li2  1  0.673  0.173  0.250  1.0
  Li  Li3  1  0.827  0.327  0.750  1.0
  Mn  Mn4  1  0.335  0.665  0.000  1.0
  Mn  Mn5  1  0.165  0.835  0.500  1.0
  Mn  Mn6  1  0.835  0.165  0.500  1.0
  Mn  Mn7  1  0.665  0.335  0.000  1.0
  Cu  Cu8  1  0.500  0.500  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.130  0.501  0.607  1.0
  O  O11  1  0.870  0.499  0.393  1.0
  O  O12  1  0.001  0.630  0.893  1.0
  O  O13  1  0.370  0.999  0.107  1.0
  O  O14  1  0.663  0.663  0.094  1.0
  O  O15  1  0.837  0.837  0.594  1.0
  O  O16  1  0.163  0.163  0.406  1.0
  O  O17  1  0.499  0.870  0.393  1.0
  O  O18  1  0.337  0.337  0.906  1.0
  O  O19  1  0.630  0.001  0.893  1.0
  O  O20  1  0.999  0.370  0.107  1.0
  O  O21  1  0.501  0.130  0.607  1.0
[/CIF]
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The material structure described by Li2Mn2CuO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cu trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   5.110
_cell_length_c   10.316
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.182
_symmetry_Int_Tables_number   1
_cell_volume   230.430
_cell_formula_units_Z   2
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  0.173  0.673  0.250  1.0
  Li  Li1  1  0.327  0.827  0.750  1.0
  Li  Li2  1  0.673  0.173  0.250  1.0
  Li  Li3  1  0.827  0.327  0.750  1.0
  Mn  Mn4  1  0.335  0.665  0.000  1.0
  Mn  Mn5  1  0.165  0.835  0.500  1.0
  Mn  Mn6  1  0.835  0.165  0.500  1.0
  Mn  Mn7  1  0.665  0.335  0.000  1.0
  Cu  Cu8  1  0.500  0.500  0.500  1.0
  Cu  Cu9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.130  0.501  0.607  1.0
  O  O11  1  0.870  0.499  0.393  1.0
  O  O12  1  0.001  0.630  0.893  1.0
  O  O13  1  0.370  0.999  0.107  1.0
  O  O14  1  0.663  0.663  0.094  1.0
  O  O15  1  0.837  0.837  0.594  1.0
  O  O16  1  0.163  0.163  0.406  1.0
  O  O17  1  0.499  0.870  0.393  1.0
  O  O18  1  0.337  0.337  0.906  1.0
  O  O19  1  0.630  0.001  0.893  1.0
  O  O20  1  0.999  0.370  0.107  1.0
  O  O21  1  0.501  0.130  0.607  1.0
[/CIF]
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