The structure described by Li3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(4) 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°. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)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(4), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)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 to one Li(2) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2) and three equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) 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. is represented by the CIF file [CIF]
data_Li3Mn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   8.361
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.691
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.751  1.0
  Li  Li2  1  0.000  0.500  0.249  1.0
  Mn  Mn3  1  0.500  0.751  0.377  1.0
  Mn  Mn4  1  0.000  0.251  0.872  1.0
  Mn  Mn5  1  0.251  0.000  0.128  1.0
  Mn  Mn6  1  0.751  0.500  0.623  1.0
  Mn  Mn7  1  0.749  0.000  0.128  1.0
  Mn  Mn8  1  0.249  0.500  0.623  1.0
  Mn  Mn9  1  0.500  0.249  0.377  1.0
  Mn  Mn10  1  0.000  0.749  0.872  1.0
  O  O11  1  0.500  0.273  0.609  1.0
  O  O12  1  0.000  0.782  0.114  1.0
  O  O13  1  0.273  0.500  0.391  1.0
  O  O14  1  0.782  0.000  0.886  1.0
  O  O15  1  0.727  0.500  0.391  1.0
  O  O16  1  0.218  0.000  0.886  1.0
  O  O17  1  0.500  0.727  0.609  1.0
  O  O18  1  0.000  0.218  0.114  1.0
  O  O19  1  0.500  0.216  0.144  1.0
  O  O20  1  0.000  0.726  0.636  1.0
  O  O21  1  0.726  0.000  0.364  1.0
  O  O22  1  0.216  0.500  0.856  1.0
  O  O23  1  0.274  0.000  0.364  1.0
  O  O24  1  0.784  0.500  0.856  1.0
  O  O25  1  0.500  0.784  0.144  1.0
  O  O26  1  0.000  0.274  0.636  1.0
[/CIF]
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The structure described by Li3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(4) 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°. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)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(4), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)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 to one Li(2) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2) and three equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) 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. is represented by the CIF file [CIF]
data_Li3Mn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   8.361
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.691
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.751  1.0
  Li  Li2  1  0.000  0.500  0.249  1.0
  Mn  Mn3  1  0.500  0.751  0.377  1.0
  Mn  Mn4  1  0.000  0.251  0.872  1.0
  Mn  Mn5  1  0.251  0.000  0.128  1.0
  Mn  Mn6  1  0.751  0.500  0.623  1.0
  Mn  Mn7  1  0.749  0.000  0.128  1.0
  Mn  Mn8  1  0.249  0.500  0.623  1.0
  Mn  Mn9  1  0.500  0.249  0.377  1.0
  Mn  Mn10  1  0.000  0.749  0.872  1.0
  O  O11  1  0.500  0.273  0.609  1.0
  O  O12  1  0.000  0.782  0.114  1.0
  O  O13  1  0.273  0.500  0.391  1.0
  O  O14  1  0.782  0.000  0.886  1.0
  O  O15  1  0.727  0.500  0.391  1.0
  O  O16  1  0.218  0.000  0.886  1.0
  O  O17  1  0.500  0.727  0.609  1.0
  O  O18  1  0.000  0.218  0.114  1.0
  O  O19  1  0.500  0.216  0.144  1.0
  O  O20  1  0.000  0.726  0.636  1.0
  O  O21  1  0.726  0.000  0.364  1.0
  O  O22  1  0.216  0.500  0.856  1.0
  O  O23  1  0.274  0.000  0.364  1.0
  O  O24  1  0.784  0.500  0.856  1.0
  O  O25  1  0.500  0.784  0.144  1.0
  O  O26  1  0.000  0.274  0.636  1.0
[/CIF]
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