The material described by LiMn2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted corner-sharing OLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.866
_cell_length_b   5.866
_cell_length_c   9.764
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   290.968
_cell_formula_units_Z   4
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  0.333  0.667  0.887  1.0
  Li  Li1  1  0.000  0.000  0.997  1.0
  Li  Li2  1  0.000  0.000  0.497  1.0
  Li  Li3  1  0.667  0.333  0.387  1.0
  Mn  Mn4  1  0.169  0.831  0.215  1.0
  Mn  Mn5  1  0.333  0.667  0.493  1.0
  Mn  Mn6  1  0.169  0.338  0.215  1.0
  Mn  Mn7  1  0.662  0.831  0.215  1.0
  Mn  Mn8  1  0.338  0.169  0.715  1.0
  Mn  Mn9  1  0.667  0.333  0.993  1.0
  Mn  Mn10  1  0.831  0.662  0.715  1.0
  Mn  Mn11  1  0.831  0.169  0.715  1.0
  O  O12  1  0.158  0.842  0.607  1.0
  O  O13  1  0.034  0.517  0.330  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.312  1.0
  O  O16  1  0.000  0.000  0.812  1.0
  O  O17  1  0.158  0.316  0.607  1.0
  O  O18  1  0.483  0.966  0.330  1.0
  O  O19  1  0.483  0.517  0.330  1.0
  O  O20  1  0.316  0.158  0.107  1.0
  O  O21  1  0.684  0.842  0.607  1.0
  O  O22  1  0.517  0.483  0.830  1.0
  O  O23  1  0.517  0.034  0.830  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.842  0.684  0.107  1.0
  O  O26  1  0.966  0.483  0.830  1.0
  O  O27  1  0.842  0.158  0.107  1.0
[/CIF]
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The material described by LiMn2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Mn site, Mn(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form distorted corner-sharing OLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.866
_cell_length_b   5.866
_cell_length_c   9.764
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   290.968
_cell_formula_units_Z   4
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  0.333  0.667  0.887  1.0
  Li  Li1  1  0.000  0.000  0.997  1.0
  Li  Li2  1  0.000  0.000  0.497  1.0
  Li  Li3  1  0.667  0.333  0.387  1.0
  Mn  Mn4  1  0.169  0.831  0.215  1.0
  Mn  Mn5  1  0.333  0.667  0.493  1.0
  Mn  Mn6  1  0.169  0.338  0.215  1.0
  Mn  Mn7  1  0.662  0.831  0.215  1.0
  Mn  Mn8  1  0.338  0.169  0.715  1.0
  Mn  Mn9  1  0.667  0.333  0.993  1.0
  Mn  Mn10  1  0.831  0.662  0.715  1.0
  Mn  Mn11  1  0.831  0.169  0.715  1.0
  O  O12  1  0.158  0.842  0.607  1.0
  O  O13  1  0.034  0.517  0.330  1.0
  O  O14  1  0.333  0.667  0.109  1.0
  O  O15  1  0.000  0.000  0.312  1.0
  O  O16  1  0.000  0.000  0.812  1.0
  O  O17  1  0.158  0.316  0.607  1.0
  O  O18  1  0.483  0.966  0.330  1.0
  O  O19  1  0.483  0.517  0.330  1.0
  O  O20  1  0.316  0.158  0.107  1.0
  O  O21  1  0.684  0.842  0.607  1.0
  O  O22  1  0.517  0.483  0.830  1.0
  O  O23  1  0.517  0.034  0.830  1.0
  O  O24  1  0.667  0.333  0.609  1.0
  O  O25  1  0.842  0.684  0.107  1.0
  O  O26  1  0.966  0.483  0.830  1.0
  O  O27  1  0.842  0.158  0.107  1.0
[/CIF]
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