The material described by Li3Mn2O4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), two equivalent Li(3), two equivalent O(1), and two equivalent O(2) atoms to form LiLi4O4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with six equivalent Mn(2)O6 octahedra, and corners with four equivalent Li(1)Li4O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(1), and four equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(2), and four equivalent O(1) atoms. 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(1)Li4O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. 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(1)Li4O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. 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 in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Li3Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.881
_cell_length_b   5.881
_cell_length_c   6.378
_cell_angle_alpha   117.353
_cell_angle_beta   117.353
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   167.671
_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  0.873  0.127  0.750  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Li  Li4  1  0.127  0.873  0.250  1.0
  Li  Li5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Mn  Mn8  1  0.500  0.500  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.264  0.754  0.013  1.0
  O  O11  1  0.247  0.244  0.979  1.0
  O  O12  1  0.756  0.753  0.521  1.0
  O  O13  1  0.754  0.264  0.513  1.0
  O  O14  1  0.244  0.247  0.479  1.0
  O  O15  1  0.246  0.736  0.487  1.0
  O  O16  1  0.736  0.246  0.987  1.0
  O  O17  1  0.753  0.756  0.021  1.0
[/CIF]
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The material described by Li3Mn2O4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), two equivalent Li(3), two equivalent O(1), and two equivalent O(2) atoms to form LiLi4O4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with six equivalent Mn(2)O6 octahedra, and corners with four equivalent Li(1)Li4O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(1), and four equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent O(2), and four equivalent O(1) atoms. 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(1)Li4O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. 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(1)Li4O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. 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 in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Li3Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.881
_cell_length_b   5.881
_cell_length_c   6.378
_cell_angle_alpha   117.353
_cell_angle_beta   117.353
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   167.671
_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  0.873  0.127  0.750  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Li  Li4  1  0.127  0.873  0.250  1.0
  Li  Li5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Mn  Mn8  1  0.500  0.500  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.000  1.0
  O  O10  1  0.264  0.754  0.013  1.0
  O  O11  1  0.247  0.244  0.979  1.0
  O  O12  1  0.756  0.753  0.521  1.0
  O  O13  1  0.754  0.264  0.513  1.0
  O  O14  1  0.244  0.247  0.479  1.0
  O  O15  1  0.246  0.736  0.487  1.0
  O  O16  1  0.736  0.246  0.987  1.0
  O  O17  1  0.753  0.756  0.021  1.0
[/CIF]
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