The material described by Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Ni(1) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(2)LiMn2Ni tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 trigonal pyramid, edges with two equivalent O(2)LiMn2Ni tetrahedra, and  an edgeedge with one O(3)LiMn3 trigonal pyramid. In the third O site, O(3) 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(2)LiMn2Ni tetrahedra, corners with three equivalent O(4)LiMn3 tetrahedra, and edges with three equivalent O(2)LiMn2Ni tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent O(2)LiMn2Ni tetrahedra and corners with three equivalent O(3)LiMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   9.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   278.925
_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  0.333  0.667  0.886  1.0
  Li  Li1  1  0.000  0.000  0.999  1.0
  Li  Li2  1  0.000  0.000  0.499  1.0
  Li  Li3  1  0.667  0.333  0.386  1.0
  Mn  Mn4  1  0.169  0.831  0.215  1.0
  Mn  Mn5  1  0.169  0.337  0.215  1.0
  Mn  Mn6  1  0.663  0.831  0.215  1.0
  Mn  Mn7  1  0.337  0.169  0.715  1.0
  Mn  Mn8  1  0.831  0.663  0.715  1.0
  Mn  Mn9  1  0.831  0.169  0.715  1.0
  Ni  Ni10  1  0.333  0.667  0.489  1.0
  Ni  Ni11  1  0.667  0.333  0.989  1.0
  O  O12  1  0.158  0.842  0.607  1.0
  O  O13  1  0.035  0.518  0.331  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.312  1.0
  O  O16  1  0.000  0.000  0.812  1.0
  O  O17  1  0.158  0.317  0.607  1.0
  O  O18  1  0.482  0.965  0.331  1.0
  O  O19  1  0.482  0.518  0.331  1.0
  O  O20  1  0.317  0.158  0.107  1.0
  O  O21  1  0.683  0.842  0.607  1.0
  O  O22  1  0.518  0.482  0.831  1.0
  O  O23  1  0.518  0.035  0.831  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.842  0.683  0.107  1.0
  O  O26  1  0.965  0.482  0.831  1.0
  O  O27  1  0.842  0.158  0.107  1.0
[/CIF]
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The material described by Li2Mn3NiO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Ni(1) atom to form distorted OLiMn2Ni tetrahedra that share corners with two equivalent O(2)LiMn2Ni tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 trigonal pyramid, edges with two equivalent O(2)LiMn2Ni tetrahedra, and  an edgeedge with one O(3)LiMn3 trigonal pyramid. In the third O site, O(3) 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(2)LiMn2Ni tetrahedra, corners with three equivalent O(4)LiMn3 tetrahedra, and edges with three equivalent O(2)LiMn2Ni tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted OLiMn3 tetrahedra that share corners with six equivalent O(2)LiMn2Ni tetrahedra and corners with three equivalent O(3)LiMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   9.583
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   278.925
_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  0.333  0.667  0.886  1.0
  Li  Li1  1  0.000  0.000  0.999  1.0
  Li  Li2  1  0.000  0.000  0.499  1.0
  Li  Li3  1  0.667  0.333  0.386  1.0
  Mn  Mn4  1  0.169  0.831  0.215  1.0
  Mn  Mn5  1  0.169  0.337  0.215  1.0
  Mn  Mn6  1  0.663  0.831  0.215  1.0
  Mn  Mn7  1  0.337  0.169  0.715  1.0
  Mn  Mn8  1  0.831  0.663  0.715  1.0
  Mn  Mn9  1  0.831  0.169  0.715  1.0
  Ni  Ni10  1  0.333  0.667  0.489  1.0
  Ni  Ni11  1  0.667  0.333  0.989  1.0
  O  O12  1  0.158  0.842  0.607  1.0
  O  O13  1  0.035  0.518  0.331  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.312  1.0
  O  O16  1  0.000  0.000  0.812  1.0
  O  O17  1  0.158  0.317  0.607  1.0
  O  O18  1  0.482  0.965  0.331  1.0
  O  O19  1  0.482  0.518  0.331  1.0
  O  O20  1  0.317  0.158  0.107  1.0
  O  O21  1  0.683  0.842  0.607  1.0
  O  O22  1  0.518  0.482  0.831  1.0
  O  O23  1  0.518  0.035  0.831  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.842  0.683  0.107  1.0
  O  O26  1  0.965  0.482  0.831  1.0
  O  O27  1  0.842  0.158  0.107  1.0
[/CIF]
.