The crystal structure described by Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Ni(1) is bonded to one O(4) and three equivalent O(3) atoms to form NiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(4)Mn3Ni trigonal pyramids and corners with six equivalent O(3)LiMn2Ni trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Ni(1) atom to form distorted OLiMn2Ni trigonal pyramids that share  a cornercorner with one O(4)Mn3Ni trigonal pyramid, corners with two equivalent O(3)LiMn2Ni trigonal pyramids, corners with two equivalent O(1)LiMn3 trigonal pyramids,  an edgeedge with one O(4)Mn3Ni trigonal pyramid, and edges with two equivalent O(3)LiMn2Ni trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Ni(1) atom to form distorted OMn3Ni trigonal pyramids that share corners with three equivalent O(3)LiMn2Ni trigonal pyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(3)LiMn2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   5.903
_cell_length_c   5.903
_cell_angle_alpha   59.090
_cell_angle_beta   59.090
_cell_angle_gamma   59.090
_symmetry_Int_Tables_number   1
_cell_volume   142.418
_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  0.883  0.883  0.883  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  Mn  Mn2  1  0.501  0.501  0.995  1.0
  Mn  Mn3  1  0.995  0.501  0.501  1.0
  Mn  Mn4  1  0.501  0.995  0.501  1.0
  Ni  Ni5  1  0.116  0.116  0.116  1.0
  O  O6  1  0.737  0.737  0.737  1.0
  O  O7  1  0.748  0.290  0.748  1.0
  O  O8  1  0.290  0.748  0.748  1.0
  O  O9  1  0.748  0.748  0.290  1.0
  O  O10  1  0.252  0.252  0.712  1.0
  O  O11  1  0.712  0.252  0.252  1.0
  O  O12  1  0.252  0.712  0.252  1.0
  O  O13  1  0.262  0.262  0.262  1.0
[/CIF]
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The crystal structure described by Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and edges with six equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Ni(1) is bonded to one O(4) and three equivalent O(3) atoms to form NiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(4)Mn3Ni trigonal pyramids and corners with six equivalent O(3)LiMn2Ni trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Mn(1), and one Ni(1) atom to form distorted OLiMn2Ni trigonal pyramids that share  a cornercorner with one O(4)Mn3Ni trigonal pyramid, corners with two equivalent O(3)LiMn2Ni trigonal pyramids, corners with two equivalent O(1)LiMn3 trigonal pyramids,  an edgeedge with one O(4)Mn3Ni trigonal pyramid, and edges with two equivalent O(3)LiMn2Ni trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Mn(1) and one Ni(1) atom to form distorted OMn3Ni trigonal pyramids that share corners with three equivalent O(3)LiMn2Ni trigonal pyramids, corners with three equivalent O(1)LiMn3 trigonal pyramids, and edges with three equivalent O(3)LiMn2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.903
_cell_length_b   5.903
_cell_length_c   5.903
_cell_angle_alpha   59.090
_cell_angle_beta   59.090
_cell_angle_gamma   59.090
_symmetry_Int_Tables_number   1
_cell_volume   142.418
_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  0.883  0.883  0.883  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  Mn  Mn2  1  0.501  0.501  0.995  1.0
  Mn  Mn3  1  0.995  0.501  0.501  1.0
  Mn  Mn4  1  0.501  0.995  0.501  1.0
  Ni  Ni5  1  0.116  0.116  0.116  1.0
  O  O6  1  0.737  0.737  0.737  1.0
  O  O7  1  0.748  0.290  0.748  1.0
  O  O8  1  0.290  0.748  0.748  1.0
  O  O9  1  0.748  0.748  0.290  1.0
  O  O10  1  0.252  0.252  0.712  1.0
  O  O11  1  0.712  0.252  0.252  1.0
  O  O12  1  0.252  0.712  0.252  1.0
  O  O13  1  0.262  0.262  0.262  1.0
[/CIF]
.