The crystal structure described by Li3Mn2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 12-24°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-21°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-21°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 12-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Mn(1), one Mn(2), and one Ni(1) atom to form distorted OLi2Mn2Ni square pyramids that share corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with five equivalent O(1)Li2Mn2Ni square pyramids, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(3)Li2MnNi2 square pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(2), one Ni(1), and one Ni(2) atom. 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 distorted OLi2MnNi2 square pyramids that share corners with two equivalent O(1)Li2Mn2Ni square pyramids, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with five equivalent O(3)Li2MnNi2 square pyramids, edges with two equivalent O(1)Li2Mn2Ni square pyramids, and edges with two equivalent O(4)Li2Mn2Ni square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), and one Ni(2) atom to form OLi2Mn2Ni square pyramids that share corners with two equivalent O(1)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with five equivalent O(4)Li2Mn2Ni square pyramids, edges with two equivalent O(1)Li2Mn2Ni square pyramids, and edges with two equivalent O(3)Li2MnNi2 square pyramids. is represented by the CIF file [CIF]
data_Li3Mn2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.756
_cell_length_b   5.857
_cell_length_c   5.860
_cell_angle_alpha   119.550
_cell_angle_beta   90.143
_cell_angle_gamma   119.220
_symmetry_Int_Tables_number   1
_cell_volume   142.091
_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  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.711  0.019  0.217  1.0
  O  O8  1  0.746  0.439  0.781  1.0
  O  O9  1  0.749  0.560  0.222  1.0
  O  O10  1  0.241  0.015  0.223  1.0
  O  O11  1  0.759  0.985  0.777  1.0
  O  O12  1  0.251  0.440  0.778  1.0
  O  O13  1  0.254  0.561  0.219  1.0
  O  O14  1  0.289  0.981  0.783  1.0
[/CIF]
.
The crystal structure described by Li3Mn2(NiO4)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 12-24°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-21°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-21°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. The corner-sharing octahedral tilt angles range from 12-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Mn(1), one Mn(2), and one Ni(1) atom to form distorted OLi2Mn2Ni square pyramids that share corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with five equivalent O(1)Li2Mn2Ni square pyramids, edges with two equivalent O(4)Li2Mn2Ni square pyramids, and edges with two equivalent O(3)Li2MnNi2 square pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(2), one Ni(1), and one Ni(2) atom. 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 distorted OLi2MnNi2 square pyramids that share corners with two equivalent O(1)Li2Mn2Ni square pyramids, corners with two equivalent O(4)Li2Mn2Ni square pyramids, corners with five equivalent O(3)Li2MnNi2 square pyramids, edges with two equivalent O(1)Li2Mn2Ni square pyramids, and edges with two equivalent O(4)Li2Mn2Ni square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(2), and one Ni(2) atom to form OLi2Mn2Ni square pyramids that share corners with two equivalent O(1)Li2Mn2Ni square pyramids, corners with two equivalent O(3)Li2MnNi2 square pyramids, corners with five equivalent O(4)Li2Mn2Ni square pyramids, edges with two equivalent O(1)Li2Mn2Ni square pyramids, and edges with two equivalent O(3)Li2MnNi2 square pyramids. is represented by the CIF file [CIF]
data_Li3Mn2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.756
_cell_length_b   5.857
_cell_length_c   5.860
_cell_angle_alpha   119.550
_cell_angle_beta   90.143
_cell_angle_gamma   119.220
_symmetry_Int_Tables_number   1
_cell_volume   142.091
_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  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.711  0.019  0.217  1.0
  O  O8  1  0.746  0.439  0.781  1.0
  O  O9  1  0.749  0.560  0.222  1.0
  O  O10  1  0.241  0.015  0.223  1.0
  O  O11  1  0.759  0.985  0.777  1.0
  O  O12  1  0.251  0.440  0.778  1.0
  O  O13  1  0.254  0.561  0.219  1.0
  O  O14  1  0.289  0.981  0.783  1.0
[/CIF]
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