The material described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) 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 edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.707
_cell_length_b   5.707
_cell_length_c   9.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.587
_symmetry_Int_Tables_number   1
_cell_volume   273.896
_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  0.075  1.0
  Li  Li1  1  0.127  0.873  0.575  1.0
  Mn  Mn2  1  0.375  0.135  0.864  1.0
  Mn  Mn3  1  0.865  0.625  0.864  1.0
  Mn  Mn4  1  0.618  0.382  0.139  1.0
  Mn  Mn5  1  0.145  0.855  0.140  1.0
  Mn  Mn6  1  0.855  0.145  0.640  1.0
  Mn  Mn7  1  0.382  0.618  0.639  1.0
  Mn  Mn8  1  0.135  0.375  0.364  1.0
  Mn  Mn9  1  0.625  0.865  0.364  1.0
  O  O10  1  0.722  0.278  0.788  1.0
  O  O11  1  0.221  0.779  0.777  1.0
  O  O12  1  0.268  0.234  0.217  1.0
  O  O13  1  0.766  0.732  0.217  1.0
  O  O14  1  0.234  0.268  0.717  1.0
  O  O15  1  0.732  0.766  0.717  1.0
  O  O16  1  0.779  0.221  0.277  1.0
  O  O17  1  0.278  0.722  0.288  1.0
  O  O18  1  0.034  0.966  0.963  1.0
  O  O19  1  0.521  0.479  0.960  1.0
  O  O20  1  0.955  0.502  0.039  1.0
  O  O21  1  0.498  0.045  0.039  1.0
  O  O22  1  0.966  0.034  0.463  1.0
  O  O23  1  0.479  0.521  0.460  1.0
  O  O24  1  0.045  0.498  0.539  1.0
  O  O25  1  0.502  0.955  0.539  1.0
[/CIF]
.
The material described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3) 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 edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.707
_cell_length_b   5.707
_cell_length_c   9.489
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.587
_symmetry_Int_Tables_number   1
_cell_volume   273.896
_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  0.075  1.0
  Li  Li1  1  0.127  0.873  0.575  1.0
  Mn  Mn2  1  0.375  0.135  0.864  1.0
  Mn  Mn3  1  0.865  0.625  0.864  1.0
  Mn  Mn4  1  0.618  0.382  0.139  1.0
  Mn  Mn5  1  0.145  0.855  0.140  1.0
  Mn  Mn6  1  0.855  0.145  0.640  1.0
  Mn  Mn7  1  0.382  0.618  0.639  1.0
  Mn  Mn8  1  0.135  0.375  0.364  1.0
  Mn  Mn9  1  0.625  0.865  0.364  1.0
  O  O10  1  0.722  0.278  0.788  1.0
  O  O11  1  0.221  0.779  0.777  1.0
  O  O12  1  0.268  0.234  0.217  1.0
  O  O13  1  0.766  0.732  0.217  1.0
  O  O14  1  0.234  0.268  0.717  1.0
  O  O15  1  0.732  0.766  0.717  1.0
  O  O16  1  0.779  0.221  0.277  1.0
  O  O17  1  0.278  0.722  0.288  1.0
  O  O18  1  0.034  0.966  0.963  1.0
  O  O19  1  0.521  0.479  0.960  1.0
  O  O20  1  0.955  0.502  0.039  1.0
  O  O21  1  0.498  0.045  0.039  1.0
  O  O22  1  0.966  0.034  0.463  1.0
  O  O23  1  0.479  0.521  0.460  1.0
  O  O24  1  0.045  0.498  0.539  1.0
  O  O25  1  0.502  0.955  0.539  1.0
[/CIF]
.