The structure described by Li2Mn3NiO8 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(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)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 9-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 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 Mn(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 9-10°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Ni(1) atom to form a mixture of corner and edge-sharing OLi2Mn2Ni square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.814
_cell_length_b   5.814
_cell_length_c   5.930
_cell_angle_alpha   61.089
_cell_angle_beta   61.089
_cell_angle_gamma   60.168
_symmetry_Int_Tables_number   1
_cell_volume   144.227
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.717  0.244  0.787  1.0
  O  O7  1  0.244  0.717  0.787  1.0
  O  O8  1  0.246  0.246  0.794  1.0
  O  O9  1  0.736  0.736  0.794  1.0
  O  O10  1  0.264  0.264  0.206  1.0
  O  O11  1  0.754  0.754  0.206  1.0
  O  O12  1  0.756  0.283  0.213  1.0
  O  O13  1  0.283  0.756  0.213  1.0
[/CIF]
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The structure described by Li2Mn3NiO8 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(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)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 9-10°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 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 Mn(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 9-10°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Ni(1) atom to form a mixture of corner and edge-sharing OLi2Mn2Ni square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.814
_cell_length_b   5.814
_cell_length_c   5.930
_cell_angle_alpha   61.089
_cell_angle_beta   61.089
_cell_angle_gamma   60.168
_symmetry_Int_Tables_number   1
_cell_volume   144.227
_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  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.717  0.244  0.787  1.0
  O  O7  1  0.244  0.717  0.787  1.0
  O  O8  1  0.246  0.246  0.794  1.0
  O  O9  1  0.736  0.736  0.794  1.0
  O  O10  1  0.264  0.264  0.206  1.0
  O  O11  1  0.754  0.754  0.206  1.0
  O  O12  1  0.756  0.283  0.213  1.0
  O  O13  1  0.283  0.756  0.213  1.0
[/CIF]
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