The structure described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.863
_cell_length_b   5.863
_cell_length_c   5.830
_cell_angle_alpha   62.429
_cell_angle_beta   62.429
_cell_angle_gamma   59.907
_symmetry_Int_Tables_number   1
_cell_volume   146.585
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.699  0.254  0.776  1.0
  O  O6  1  0.274  0.274  0.200  1.0
  O  O7  1  0.238  0.238  0.800  1.0
  O  O8  1  0.254  0.699  0.776  1.0
  O  O9  1  0.726  0.726  0.800  1.0
  O  O10  1  0.301  0.746  0.224  1.0
  O  O11  1  0.746  0.301  0.224  1.0
  O  O12  1  0.762  0.762  0.200  1.0
[/CIF]
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The structure described by LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(3) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.863
_cell_length_b   5.863
_cell_length_c   5.830
_cell_angle_alpha   62.429
_cell_angle_beta   62.429
_cell_angle_gamma   59.907
_symmetry_Int_Tables_number   1
_cell_volume   146.585
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.699  0.254  0.776  1.0
  O  O6  1  0.274  0.274  0.200  1.0
  O  O7  1  0.238  0.238  0.800  1.0
  O  O8  1  0.254  0.699  0.776  1.0
  O  O9  1  0.726  0.726  0.800  1.0
  O  O10  1  0.301  0.746  0.224  1.0
  O  O11  1  0.746  0.301  0.224  1.0
  O  O12  1  0.762  0.762  0.200  1.0
[/CIF]
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