The material described by Li3Mn2O4 crystallizes in the orthorhombic Imma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with six equivalent Mn(2)O6 octahedra, faces with two equivalent Li(2)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted face, corner, and edge-sharing OLi4Mn3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li3Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.136
_cell_length_b   6.136
_cell_length_c   6.136
_cell_angle_alpha   118.742
_cell_angle_beta   118.514
_cell_angle_gamma   92.394
_symmetry_Int_Tables_number   1
_cell_volume   166.621
_cell_formula_units_Z   2
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  0.133  0.383  0.750  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.867  0.617  0.250  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  Mn  Mn8  1  0.500  0.500  0.500  1.0
  Mn  Mn9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.733  0.727  0.494  1.0
  O  O11  1  0.757  0.255  0.502  1.0
  O  O12  1  0.253  0.255  0.998  1.0
  O  O13  1  0.267  0.760  0.994  1.0
  O  O14  1  0.747  0.745  0.002  1.0
  O  O15  1  0.733  0.240  0.006  1.0
  O  O16  1  0.267  0.273  0.506  1.0
  O  O17  1  0.243  0.745  0.498  1.0
[/CIF]
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The material described by Li3Mn2O4 crystallizes in the orthorhombic Imma space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with six equivalent Mn(2)O6 octahedra, faces with two equivalent Li(2)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the third Li site, Li(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted face, corner, and edge-sharing OLi4Mn3 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li3Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.136
_cell_length_b   6.136
_cell_length_c   6.136
_cell_angle_alpha   118.742
_cell_angle_beta   118.514
_cell_angle_gamma   92.394
_symmetry_Int_Tables_number   1
_cell_volume   166.621
_cell_formula_units_Z   2
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  0.133  0.383  0.750  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.867  0.617  0.250  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  Mn  Mn8  1  0.500  0.500  0.500  1.0
  Mn  Mn9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.733  0.727  0.494  1.0
  O  O11  1  0.757  0.255  0.502  1.0
  O  O12  1  0.253  0.255  0.998  1.0
  O  O13  1  0.267  0.760  0.994  1.0
  O  O14  1  0.747  0.745  0.002  1.0
  O  O15  1  0.733  0.240  0.006  1.0
  O  O16  1  0.267  0.273  0.506  1.0
  O  O17  1  0.243  0.745  0.498  1.0
[/CIF]
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