The crystal structure described by LiMn3(NiO4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(2)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MnO4 tetrahedra that share corners with six equivalent Mn(2)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Ni(1) atoms to form distorted OMn2Ni2 tetrahedra that share  a cornercorner with one O(1)Mn2Ni2 tetrahedra, corners with two equivalent O(2)Mn3Ni trigonal pyramids,  an edgeedge with one O(1)Mn2Ni2 tetrahedra, and edges with two equivalent O(2)Mn3Ni trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), two equivalent Mn(2), and one Ni(1) atom to form distorted OMn3Ni trigonal pyramids that share corners with two equivalent O(1)Mn2Ni2 tetrahedra,  a cornercorner with one O(2)Mn3Ni trigonal pyramid, edges with two equivalent O(1)Mn2Ni2 tetrahedra, and  an edgeedge with one O(2)Mn3Ni trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   121.215
_cell_angle_beta   120.473
_cell_angle_gamma   88.545
_symmetry_Int_Tables_number   1
_cell_volume   147.405
_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  0.385  0.385  0.000  1.0
  Mn  Mn1  1  0.115  0.615  0.500  1.0
  Mn  Mn2  1  0.746  0.000  0.254  1.0
  Mn  Mn3  1  0.746  0.493  0.746  1.0
  Ni  Ni4  1  0.253  0.001  0.252  1.0
  Ni  Ni5  1  0.749  0.001  0.748  1.0
  O  O6  1  0.977  0.205  0.228  1.0
  O  O7  1  0.977  0.748  0.772  1.0
  O  O8  1  0.972  0.753  0.219  1.0
  O  O9  1  0.534  0.753  0.781  1.0
  O  O10  1  0.967  0.249  0.718  1.0
  O  O11  1  0.531  0.249  0.282  1.0
  O  O12  1  0.524  0.793  0.269  1.0
  O  O13  1  0.524  0.255  0.731  1.0
[/CIF]
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The crystal structure described by LiMn3(NiO4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(2)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MnO4 tetrahedra that share corners with six equivalent Mn(2)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Ni(1) atoms to form distorted OMn2Ni2 tetrahedra that share  a cornercorner with one O(1)Mn2Ni2 tetrahedra, corners with two equivalent O(2)Mn3Ni trigonal pyramids,  an edgeedge with one O(1)Mn2Ni2 tetrahedra, and edges with two equivalent O(2)Mn3Ni trigonal pyramids. In the second O site, O(2) is bonded to one Mn(1), two equivalent Mn(2), and one Ni(1) atom to form distorted OMn3Ni trigonal pyramids that share corners with two equivalent O(1)Mn2Ni2 tetrahedra,  a cornercorner with one O(2)Mn3Ni trigonal pyramid, edges with two equivalent O(1)Mn2Ni2 tetrahedra, and  an edgeedge with one O(2)Mn3Ni trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   121.215
_cell_angle_beta   120.473
_cell_angle_gamma   88.545
_symmetry_Int_Tables_number   1
_cell_volume   147.405
_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  0.385  0.385  0.000  1.0
  Mn  Mn1  1  0.115  0.615  0.500  1.0
  Mn  Mn2  1  0.746  0.000  0.254  1.0
  Mn  Mn3  1  0.746  0.493  0.746  1.0
  Ni  Ni4  1  0.253  0.001  0.252  1.0
  Ni  Ni5  1  0.749  0.001  0.748  1.0
  O  O6  1  0.977  0.205  0.228  1.0
  O  O7  1  0.977  0.748  0.772  1.0
  O  O8  1  0.972  0.753  0.219  1.0
  O  O9  1  0.534  0.753  0.781  1.0
  O  O10  1  0.967  0.249  0.718  1.0
  O  O11  1  0.531  0.249  0.282  1.0
  O  O12  1  0.524  0.793  0.269  1.0
  O  O13  1  0.524  0.255  0.731  1.0
[/CIF]
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