The material structure described by Li3Mn7O16 crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded to one O(7) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(3)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(7), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(2) is bonded to one Li(3) and three equivalent Mn(1) atoms to form distorted edge-sharing OLiMn3 tetrahedra. In the second O site, O(3) is bonded to one Li(1) and three equivalent Mn(3) atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third 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 tetrahedra. In the fourth O site, O(5) is bonded in a trigonal planar geometry to one Li(3) and two equivalent Mn(3) atoms. In the fifth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the sixth O site, O(7) is bonded to one Li(2) and three equivalent Mn(3) atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O site, O(8) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the eighth O site, O(1) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li3Mn7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.046
_cell_length_b   10.046
_cell_length_c   10.046
_cell_angle_alpha   33.735
_cell_angle_beta   33.735
_cell_angle_gamma   33.735
_symmetry_Int_Tables_number   1
_cell_volume   278.644
_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  0.311  0.311  0.311  1.0
  Li  Li1  1  0.189  0.189  0.189  1.0
  Li  Li2  1  0.810  0.810  0.810  1.0
  Mn  Mn3  1  0.255  0.745  0.745  1.0
  Mn  Mn4  1  0.001  0.001  0.001  1.0
  Mn  Mn5  1  0.745  0.255  0.745  1.0
  Mn  Mn6  1  0.254  0.747  0.254  1.0
  Mn  Mn7  1  0.745  0.745  0.255  1.0
  Mn  Mn8  1  0.747  0.254  0.254  1.0
  Mn  Mn9  1  0.254  0.254  0.747  1.0
  O  O10  1  0.391  0.391  0.865  1.0
  O  O11  1  0.391  0.865  0.391  1.0
  O  O12  1  0.880  0.880  0.880  1.0
  O  O13  1  0.382  0.382  0.382  1.0
  O  O14  1  0.103  0.661  0.103  1.0
  O  O15  1  0.661  0.103  0.103  1.0
  O  O16  1  0.103  0.103  0.661  1.0
  O  O17  1  0.136  0.609  0.609  1.0
  O  O18  1  0.335  0.899  0.899  1.0
  O  O19  1  0.899  0.899  0.335  1.0
  O  O20  1  0.865  0.391  0.391  1.0
  O  O21  1  0.899  0.335  0.899  1.0
  O  O22  1  0.120  0.120  0.120  1.0
  O  O23  1  0.617  0.617  0.617  1.0
  O  O24  1  0.609  0.136  0.609  1.0
  O  O25  1  0.609  0.609  0.136  1.0
[/CIF]
.
The material structure described by Li3Mn7O16 crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the second Li site, Li(2) is bonded to one O(7) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(3)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-60°. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(4) and three equivalent O(6) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(3), one O(7), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(2) is bonded to one Li(3) and three equivalent Mn(1) atoms to form distorted edge-sharing OLiMn3 tetrahedra. In the second O site, O(3) is bonded to one Li(1) and three equivalent Mn(3) atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third 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 tetrahedra. In the fourth O site, O(5) is bonded in a trigonal planar geometry to one Li(3) and two equivalent Mn(3) atoms. In the fifth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the sixth O site, O(7) is bonded to one Li(2) and three equivalent Mn(3) atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O site, O(8) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. In the eighth O site, O(1) is bonded in a trigonal planar geometry to one Li(2) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li3Mn7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.046
_cell_length_b   10.046
_cell_length_c   10.046
_cell_angle_alpha   33.735
_cell_angle_beta   33.735
_cell_angle_gamma   33.735
_symmetry_Int_Tables_number   1
_cell_volume   278.644
_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  0.311  0.311  0.311  1.0
  Li  Li1  1  0.189  0.189  0.189  1.0
  Li  Li2  1  0.810  0.810  0.810  1.0
  Mn  Mn3  1  0.255  0.745  0.745  1.0
  Mn  Mn4  1  0.001  0.001  0.001  1.0
  Mn  Mn5  1  0.745  0.255  0.745  1.0
  Mn  Mn6  1  0.254  0.747  0.254  1.0
  Mn  Mn7  1  0.745  0.745  0.255  1.0
  Mn  Mn8  1  0.747  0.254  0.254  1.0
  Mn  Mn9  1  0.254  0.254  0.747  1.0
  O  O10  1  0.391  0.391  0.865  1.0
  O  O11  1  0.391  0.865  0.391  1.0
  O  O12  1  0.880  0.880  0.880  1.0
  O  O13  1  0.382  0.382  0.382  1.0
  O  O14  1  0.103  0.661  0.103  1.0
  O  O15  1  0.661  0.103  0.103  1.0
  O  O16  1  0.103  0.103  0.661  1.0
  O  O17  1  0.136  0.609  0.609  1.0
  O  O18  1  0.335  0.899  0.899  1.0
  O  O19  1  0.899  0.899  0.335  1.0
  O  O20  1  0.865  0.391  0.391  1.0
  O  O21  1  0.899  0.335  0.899  1.0
  O  O22  1  0.120  0.120  0.120  1.0
  O  O23  1  0.617  0.617  0.617  1.0
  O  O24  1  0.609  0.136  0.609  1.0
  O  O25  1  0.609  0.609  0.136  1.0
[/CIF]
.