The material structure described by Li3Mn5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with six equivalent O(2)Li2Mn4 octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with eight equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Mn5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   6.095
_cell_angle_alpha   59.943
_cell_angle_beta   59.943
_cell_angle_gamma   59.943
_symmetry_Int_Tables_number   1
_cell_volume   159.914
_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  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.266  0.266  0.266  1.0
  O  O9  1  0.750  0.249  0.750  1.0
  O  O10  1  0.750  0.750  0.249  1.0
  O  O11  1  0.249  0.750  0.750  1.0
  O  O12  1  0.751  0.250  0.250  1.0
  O  O13  1  0.250  0.250  0.751  1.0
  O  O14  1  0.250  0.751  0.250  1.0
  O  O15  1  0.734  0.734  0.734  1.0
[/CIF]
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The material structure described by Li3Mn5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Mn(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with six equivalent O(2)Li2Mn4 octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with eight equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Mn5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   6.095
_cell_angle_alpha   59.943
_cell_angle_beta   59.943
_cell_angle_gamma   59.943
_symmetry_Int_Tables_number   1
_cell_volume   159.914
_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  0.000  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.500  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.266  0.266  0.266  1.0
  O  O9  1  0.750  0.249  0.750  1.0
  O  O10  1  0.750  0.750  0.249  1.0
  O  O11  1  0.249  0.750  0.750  1.0
  O  O12  1  0.751  0.250  0.250  1.0
  O  O13  1  0.250  0.250  0.751  1.0
  O  O14  1  0.250  0.751  0.250  1.0
  O  O15  1  0.734  0.734  0.734  1.0
[/CIF]
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