The material structure described by LiMn4O8 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted edge-sharing MnO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.311
_cell_length_b   5.787
_cell_length_c   7.312
_cell_angle_alpha   66.677
_cell_angle_beta   46.623
_cell_angle_gamma   66.700
_symmetry_Int_Tables_number   1
_cell_volume   202.929
_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  0.375  0.375  0.375  1.0
  Mn  Mn1  1  0.545  0.446  0.545  1.0
  Mn  Mn2  1  0.964  0.545  0.446  1.0
  Mn  Mn3  1  0.446  0.545  0.964  1.0
  Mn  Mn4  1  0.545  0.964  0.545  1.0
  O  O5  1  0.324  0.703  0.769  1.0
  O  O6  1  0.704  0.769  0.703  1.0
  O  O7  1  0.703  0.324  0.704  1.0
  O  O8  1  0.769  0.704  0.324  1.0
  O  O9  1  0.244  0.302  0.244  1.0
  O  O10  1  0.711  0.244  0.302  1.0
  O  O11  1  0.302  0.244  0.711  1.0
  O  O12  1  0.244  0.711  0.244  1.0
[/CIF]
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The material structure described by LiMn4O8 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form distorted edge-sharing MnO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.311
_cell_length_b   5.787
_cell_length_c   7.312
_cell_angle_alpha   66.677
_cell_angle_beta   46.623
_cell_angle_gamma   66.700
_symmetry_Int_Tables_number   1
_cell_volume   202.929
_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  0.375  0.375  0.375  1.0
  Mn  Mn1  1  0.545  0.446  0.545  1.0
  Mn  Mn2  1  0.964  0.545  0.446  1.0
  Mn  Mn3  1  0.446  0.545  0.964  1.0
  Mn  Mn4  1  0.545  0.964  0.545  1.0
  O  O5  1  0.324  0.703  0.769  1.0
  O  O6  1  0.704  0.769  0.703  1.0
  O  O7  1  0.703  0.324  0.704  1.0
  O  O8  1  0.769  0.704  0.324  1.0
  O  O9  1  0.244  0.302  0.244  1.0
  O  O10  1  0.711  0.244  0.302  1.0
  O  O11  1  0.302  0.244  0.711  1.0
  O  O12  1  0.244  0.711  0.244  1.0
[/CIF]
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