The material described by LiMn8O16 crystallizes in the tetragonal P-4m2 space group. Li(1) is bonded to four equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Mn(2)O6 octahedra and corners with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one 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(1) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) 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 corner and edge-sharing OLiMn3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.865
_cell_length_c   8.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.125
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.247  0.000  0.374  1.0
  Mn  Mn2  1  0.751  0.500  0.877  1.0
  Mn  Mn3  1  0.753  0.000  0.374  1.0
  Mn  Mn4  1  0.249  0.500  0.877  1.0
  Mn  Mn5  1  0.500  0.249  0.123  1.0
  Mn  Mn6  1  0.000  0.753  0.626  1.0
  Mn  Mn7  1  0.500  0.751  0.123  1.0
  Mn  Mn8  1  0.000  0.247  0.626  1.0
  O  O9  1  0.720  0.000  0.139  1.0
  O  O10  1  0.224  0.500  0.639  1.0
  O  O11  1  0.280  0.000  0.139  1.0
  O  O12  1  0.776  0.500  0.639  1.0
  O  O13  1  0.500  0.776  0.361  1.0
  O  O14  1  0.000  0.280  0.861  1.0
  O  O15  1  0.500  0.224  0.361  1.0
  O  O16  1  0.000  0.720  0.861  1.0
  O  O17  1  0.280  0.500  0.111  1.0
  O  O18  1  0.777  0.000  0.610  1.0
  O  O19  1  0.720  0.500  0.111  1.0
  O  O20  1  0.223  0.000  0.610  1.0
  O  O21  1  0.500  0.720  0.889  1.0
  O  O22  1  0.000  0.223  0.390  1.0
  O  O23  1  0.500  0.280  0.889  1.0
  O  O24  1  0.000  0.777  0.390  1.0
[/CIF]
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The material described by LiMn8O16 crystallizes in the tetragonal P-4m2 space group. Li(1) is bonded to four equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent Mn(2)O6 octahedra and corners with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one 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(1) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) 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 corner and edge-sharing OLiMn3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.865
_cell_length_b   5.865
_cell_length_c   8.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.125
_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  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.247  0.000  0.374  1.0
  Mn  Mn2  1  0.751  0.500  0.877  1.0
  Mn  Mn3  1  0.753  0.000  0.374  1.0
  Mn  Mn4  1  0.249  0.500  0.877  1.0
  Mn  Mn5  1  0.500  0.249  0.123  1.0
  Mn  Mn6  1  0.000  0.753  0.626  1.0
  Mn  Mn7  1  0.500  0.751  0.123  1.0
  Mn  Mn8  1  0.000  0.247  0.626  1.0
  O  O9  1  0.720  0.000  0.139  1.0
  O  O10  1  0.224  0.500  0.639  1.0
  O  O11  1  0.280  0.000  0.139  1.0
  O  O12  1  0.776  0.500  0.639  1.0
  O  O13  1  0.500  0.776  0.361  1.0
  O  O14  1  0.000  0.280  0.861  1.0
  O  O15  1  0.500  0.224  0.361  1.0
  O  O16  1  0.000  0.720  0.861  1.0
  O  O17  1  0.280  0.500  0.111  1.0
  O  O18  1  0.777  0.000  0.610  1.0
  O  O19  1  0.720  0.500  0.111  1.0
  O  O20  1  0.223  0.000  0.610  1.0
  O  O21  1  0.500  0.720  0.889  1.0
  O  O22  1  0.000  0.223  0.390  1.0
  O  O23  1  0.500  0.280  0.889  1.0
  O  O24  1  0.000  0.777  0.390  1.0
[/CIF]
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