The crystal structure described by Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Ni(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form NiO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Ni(1) atoms to form OLi3MnNi2 octahedra that share  a cornercorner with one O(1)Li3MnNi2 octahedra, corners with four equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(1)Li3MnNi2 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Ni(1) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(1)Li3MnNi2 octahedra, edges with four equivalent O(1)Li3MnNi2 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 2-7°. is represented by the CIF file [CIF]
data_Li2Mn(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.538
_cell_length_b   6.538
_cell_length_c   5.923
_cell_angle_alpha   74.523
_cell_angle_beta   74.523
_cell_angle_gamma   25.859
_symmetry_Int_Tables_number   1
_cell_volume   106.204
_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  0.664  0.015  0.811  1.0
  Li  Li1  1  0.985  0.336  0.189  1.0
  Mn  Mn2  1  0.350  0.650  0.000  1.0
  Ni  Ni3  1  0.660  0.009  0.335  1.0
  Ni  Ni4  1  0.991  0.340  0.665  1.0
  O  O5  1  0.527  0.786  0.911  1.0
  O  O6  1  0.841  0.143  0.220  1.0
  O  O7  1  0.109  0.531  0.573  1.0
  O  O8  1  0.857  0.159  0.780  1.0
  O  O9  1  0.214  0.473  0.089  1.0
  O  O10  1  0.469  0.891  0.427  1.0
[/CIF]
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The crystal structure described by Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with five equivalent Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Ni(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form NiO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Ni(1) atoms to form OLi3MnNi2 octahedra that share  a cornercorner with one O(1)Li3MnNi2 octahedra, corners with four equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(1)Li3MnNi2 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Ni(1) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(1)Li3MnNi2 octahedra, edges with four equivalent O(1)Li3MnNi2 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 2-7°. is represented by the CIF file [CIF]
data_Li2Mn(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.538
_cell_length_b   6.538
_cell_length_c   5.923
_cell_angle_alpha   74.523
_cell_angle_beta   74.523
_cell_angle_gamma   25.859
_symmetry_Int_Tables_number   1
_cell_volume   106.204
_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  0.664  0.015  0.811  1.0
  Li  Li1  1  0.985  0.336  0.189  1.0
  Mn  Mn2  1  0.350  0.650  0.000  1.0
  Ni  Ni3  1  0.660  0.009  0.335  1.0
  Ni  Ni4  1  0.991  0.340  0.665  1.0
  O  O5  1  0.527  0.786  0.911  1.0
  O  O6  1  0.841  0.143  0.220  1.0
  O  O7  1  0.109  0.531  0.573  1.0
  O  O8  1  0.857  0.159  0.780  1.0
  O  O9  1  0.214  0.473  0.089  1.0
  O  O10  1  0.469  0.891  0.427  1.0
[/CIF]
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