The compound described by Li2MnNi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six 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 corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with nine equivalent O(2)LiMnNi2 trigonal pyramids, and edges with three equivalent O(2)LiMnNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted OLiMnNi2 trigonal pyramids that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with nine equivalent O(2)LiMnNi2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 tetrahedra, and edges with two equivalent O(2)LiMnNi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.766
_cell_length_b   5.766
_cell_length_c   5.766
_cell_angle_alpha   60.389
_cell_angle_beta   60.389
_cell_angle_gamma   60.389
_symmetry_Int_Tables_number   1
_cell_volume   136.724
_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  0.126  0.126  0.126  1.0
  Li  Li1  1  0.874  0.874  0.874  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.264  0.264  0.264  1.0
  O  O7  1  0.265  0.265  0.713  1.0
  O  O8  1  0.713  0.265  0.265  1.0
  O  O9  1  0.265  0.713  0.265  1.0
  O  O10  1  0.735  0.287  0.735  1.0
  O  O11  1  0.287  0.735  0.735  1.0
  O  O12  1  0.735  0.735  0.287  1.0
  O  O13  1  0.736  0.736  0.736  1.0
[/CIF]
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The compound described by Li2MnNi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six 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 corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with nine equivalent O(2)LiMnNi2 trigonal pyramids, and edges with three equivalent O(2)LiMnNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Ni(1) atoms to form distorted OLiMnNi2 trigonal pyramids that share corners with three equivalent O(1)LiNi3 tetrahedra, corners with nine equivalent O(2)LiMnNi2 trigonal pyramids,  an edgeedge with one O(1)LiNi3 tetrahedra, and edges with two equivalent O(2)LiMnNi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.766
_cell_length_b   5.766
_cell_length_c   5.766
_cell_angle_alpha   60.389
_cell_angle_beta   60.389
_cell_angle_gamma   60.389
_symmetry_Int_Tables_number   1
_cell_volume   136.724
_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  0.126  0.126  0.126  1.0
  Li  Li1  1  0.874  0.874  0.874  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.264  0.264  0.264  1.0
  O  O7  1  0.265  0.265  0.713  1.0
  O  O8  1  0.713  0.265  0.265  1.0
  O  O9  1  0.265  0.713  0.265  1.0
  O  O10  1  0.735  0.287  0.735  1.0
  O  O11  1  0.287  0.735  0.735  1.0
  O  O12  1  0.735  0.735  0.287  1.0
  O  O13  1  0.736  0.736  0.736  1.0
[/CIF]
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