The material structure described by Li2Mn2NiO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 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 in a distorted T-shaped geometry to two equivalent Mn(1) and one Ni(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Ni trigonal bipyramids. is represented by the CIF file [CIF]
data_Li2Mn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.060
_cell_length_c   10.262
_cell_angle_alpha   90.007
_cell_angle_beta   90.015
_cell_angle_gamma   60.044
_symmetry_Int_Tables_number   1
_cell_volume   227.378
_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  0.670  0.500  0.250  1.0
  Li  Li1  1  0.330  0.500  0.750  1.0
  Li  Li2  1  0.830  0.500  0.750  1.0
  Li  Li3  1  0.170  0.500  0.250  1.0
  Mn  Mn4  1  0.837  0.326  0.500  1.0
  Mn  Mn5  1  0.163  0.674  0.500  1.0
  Mn  Mn6  1  0.337  0.326  0.000  1.0
  Mn  Mn7  1  0.663  0.674  1.000  1.0
  Ni  Ni8  1  0.500  0.000  0.500  1.0
  Ni  Ni9  1  1.000  1.000  1.000  1.0
  O  O10  1  0.149  0.000  0.401  1.0
  O  O11  1  0.649  0.000  0.099  1.0
  O  O12  1  0.851  1.000  0.599  1.0
  O  O13  1  0.351  1.000  0.901  1.0
  O  O14  1  0.142  0.362  0.605  1.0
  O  O15  1  0.496  0.362  0.395  1.0
  O  O16  1  0.003  0.638  0.895  1.0
  O  O17  1  0.997  0.362  0.105  1.0
  O  O18  1  0.642  0.362  0.895  1.0
  O  O19  1  0.358  0.638  0.105  1.0
  O  O20  1  0.858  0.638  0.395  1.0
  O  O21  1  0.504  0.638  0.605  1.0
[/CIF]
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The material structure described by Li2Mn2NiO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 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 in a distorted T-shaped geometry to two equivalent Mn(1) and one Ni(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Ni trigonal bipyramids. is represented by the CIF file [CIF]
data_Li2Mn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.054
_cell_length_b   5.060
_cell_length_c   10.262
_cell_angle_alpha   90.007
_cell_angle_beta   90.015
_cell_angle_gamma   60.044
_symmetry_Int_Tables_number   1
_cell_volume   227.378
_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  0.670  0.500  0.250  1.0
  Li  Li1  1  0.330  0.500  0.750  1.0
  Li  Li2  1  0.830  0.500  0.750  1.0
  Li  Li3  1  0.170  0.500  0.250  1.0
  Mn  Mn4  1  0.837  0.326  0.500  1.0
  Mn  Mn5  1  0.163  0.674  0.500  1.0
  Mn  Mn6  1  0.337  0.326  0.000  1.0
  Mn  Mn7  1  0.663  0.674  1.000  1.0
  Ni  Ni8  1  0.500  0.000  0.500  1.0
  Ni  Ni9  1  1.000  1.000  1.000  1.0
  O  O10  1  0.149  0.000  0.401  1.0
  O  O11  1  0.649  0.000  0.099  1.0
  O  O12  1  0.851  1.000  0.599  1.0
  O  O13  1  0.351  1.000  0.901  1.0
  O  O14  1  0.142  0.362  0.605  1.0
  O  O15  1  0.496  0.362  0.395  1.0
  O  O16  1  0.003  0.638  0.895  1.0
  O  O17  1  0.997  0.362  0.105  1.0
  O  O18  1  0.642  0.362  0.895  1.0
  O  O19  1  0.358  0.638  0.105  1.0
  O  O20  1  0.858  0.638  0.395  1.0
  O  O21  1  0.504  0.638  0.605  1.0
[/CIF]
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