The structure described by Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with six equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with eight equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(2)Li3Mn3 octahedra and edges with twelve equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li5Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.864
_cell_length_c   5.864
_cell_angle_alpha   59.872
_cell_angle_beta   59.872
_cell_angle_gamma   59.872
_symmetry_Int_Tables_number   1
_cell_volume   142.152
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.778  0.250  0.250  1.0
  O  O9  1  0.250  0.250  0.778  1.0
  O  O10  1  0.754  0.754  0.754  1.0
  O  O11  1  0.250  0.778  0.250  1.0
  O  O12  1  0.222  0.750  0.750  1.0
  O  O13  1  0.750  0.750  0.222  1.0
  O  O14  1  0.246  0.246  0.246  1.0
  O  O15  1  0.750  0.222  0.750  1.0
[/CIF]
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The structure described by Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Li site, Li(3) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with six equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with eight equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(2)Li3Mn3 octahedra and edges with twelve equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li5Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.864
_cell_length_c   5.864
_cell_angle_alpha   59.872
_cell_angle_beta   59.872
_cell_angle_gamma   59.872
_symmetry_Int_Tables_number   1
_cell_volume   142.152
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.778  0.250  0.250  1.0
  O  O9  1  0.250  0.250  0.778  1.0
  O  O10  1  0.754  0.754  0.754  1.0
  O  O11  1  0.250  0.778  0.250  1.0
  O  O12  1  0.222  0.750  0.750  1.0
  O  O13  1  0.750  0.750  0.222  1.0
  O  O14  1  0.246  0.246  0.246  1.0
  O  O15  1  0.750  0.222  0.750  1.0
[/CIF]
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