The crystal structure described by LiMn2NiO6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. Mn(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2MnNi2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.916
_cell_length_b   5.896
_cell_length_c   6.556
_cell_angle_alpha   105.186
_cell_angle_beta   102.493
_cell_angle_gamma   88.494
_symmetry_Int_Tables_number   1
_cell_volume   106.137
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.178  0.321  0.837  1.0
  Mn  Mn2  1  0.822  0.679  0.163  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.946  0.758  0.469  1.0
  O  O5  1  0.327  0.455  0.152  1.0
  O  O6  1  0.054  0.242  0.531  1.0
  O  O7  1  0.324  0.897  0.189  1.0
  O  O8  1  0.673  0.545  0.848  1.0
  O  O9  1  0.676  0.103  0.811  1.0
[/CIF]
.
The crystal structure described by LiMn2NiO6 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. Mn(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2MnNi2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.916
_cell_length_b   5.896
_cell_length_c   6.556
_cell_angle_alpha   105.186
_cell_angle_beta   102.493
_cell_angle_gamma   88.494
_symmetry_Int_Tables_number   1
_cell_volume   106.137
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.178  0.321  0.837  1.0
  Mn  Mn2  1  0.822  0.679  0.163  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.946  0.758  0.469  1.0
  O  O5  1  0.327  0.455  0.152  1.0
  O  O6  1  0.054  0.242  0.531  1.0
  O  O7  1  0.324  0.897  0.189  1.0
  O  O8  1  0.673  0.545  0.848  1.0
  O  O9  1  0.676  0.103  0.811  1.0
[/CIF]
.