The structure described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic P2_13 space group. 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(1)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Li(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.694
_cell_length_b   5.694
_cell_length_c   5.694
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   130.524
_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  1.000  0.000  0.000  1.0
  Mn  Mn1  1  0.871  0.376  0.376  1.0
  Mn  Mn2  1  0.376  0.871  0.376  1.0
  Mn  Mn3  1  0.376  0.376  0.871  1.0
  Mn  Mn4  1  0.376  0.376  0.376  1.0
  O  O5  1  0.167  0.611  0.611  1.0
  O  O6  1  0.611  0.167  0.611  1.0
  O  O7  1  0.611  0.611  0.167  1.0
  O  O8  1  0.611  0.611  0.611  1.0
  O  O9  1  0.138  0.138  0.138  1.0
  O  O10  1  0.138  0.586  0.138  1.0
  O  O11  1  0.138  0.138  0.586  1.0
  O  O12  1  0.586  0.138  0.138  1.0
[/CIF]
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The structure described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic P2_13 space group. 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(1)O6 octahedra and corners with nine equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Li(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the second O site, O(4) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(2) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.694
_cell_length_b   5.694
_cell_length_c   5.694
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   130.524
_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  1.000  0.000  0.000  1.0
  Mn  Mn1  1  0.871  0.376  0.376  1.0
  Mn  Mn2  1  0.376  0.871  0.376  1.0
  Mn  Mn3  1  0.376  0.376  0.871  1.0
  Mn  Mn4  1  0.376  0.376  0.376  1.0
  O  O5  1  0.167  0.611  0.611  1.0
  O  O6  1  0.611  0.167  0.611  1.0
  O  O7  1  0.611  0.611  0.167  1.0
  O  O8  1  0.611  0.611  0.611  1.0
  O  O9  1  0.138  0.138  0.138  1.0
  O  O10  1  0.138  0.586  0.138  1.0
  O  O11  1  0.138  0.138  0.586  1.0
  O  O12  1  0.586  0.138  0.138  1.0
[/CIF]
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