The material structure described by Li2MnNi3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi2MnNi2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.866
_cell_length_c   5.742
_cell_angle_alpha   60.960
_cell_angle_beta   60.026
_cell_angle_gamma   60.721
_symmetry_Int_Tables_number   1
_cell_volume   138.394
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  1.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.747  0.796  0.211  1.0
  O  O7  1  0.253  0.204  0.789  1.0
  O  O8  1  0.240  0.797  0.223  1.0
  O  O9  1  0.760  0.203  0.777  1.0
  O  O10  1  0.742  0.787  0.754  1.0
  O  O11  1  0.217  0.787  0.754  1.0
  O  O12  1  0.783  0.213  0.246  1.0
  O  O13  1  0.258  0.213  0.246  1.0
[/CIF]
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The material structure described by Li2MnNi3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(1), one Ni(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OLi2MnNi2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.866
_cell_length_c   5.742
_cell_angle_alpha   60.960
_cell_angle_beta   60.026
_cell_angle_gamma   60.721
_symmetry_Int_Tables_number   1
_cell_volume   138.394
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  1.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.747  0.796  0.211  1.0
  O  O7  1  0.253  0.204  0.789  1.0
  O  O8  1  0.240  0.797  0.223  1.0
  O  O9  1  0.760  0.203  0.777  1.0
  O  O10  1  0.742  0.787  0.754  1.0
  O  O11  1  0.217  0.787  0.754  1.0
  O  O12  1  0.783  0.213  0.246  1.0
  O  O13  1  0.258  0.213  0.246  1.0
[/CIF]
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