The material structure described by Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form edge-sharing LiO6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Mn site, Mn(2) is bonded to six equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(3) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth O site, O(4) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.078
_cell_length_b   3.078
_cell_length_c   19.832
_cell_angle_alpha   83.974
_cell_angle_beta   83.974
_cell_angle_gamma   55.820
_symmetry_Int_Tables_number   1
_cell_volume   154.316
_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  0.769  0.769  0.612  1.0
  Li  Li1  1  0.231  0.231  0.388  1.0
  Li  Li2  1  0.750  0.750  0.125  1.0
  Li  Li3  1  0.250  0.250  0.875  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.005  0.005  0.749  1.0
  Mn  Mn6  1  0.995  0.995  0.251  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.379  0.379  0.697  1.0
  O  O9  1  0.885  0.885  0.436  1.0
  O  O10  1  0.387  0.387  0.192  1.0
  O  O11  1  0.894  0.894  0.942  1.0
  O  O12  1  0.115  0.115  0.564  1.0
  O  O13  1  0.621  0.621  0.303  1.0
  O  O14  1  0.106  0.106  0.058  1.0
  O  O15  1  0.613  0.613  0.808  1.0
[/CIF]
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The material structure described by Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Li site, Li(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to six equivalent O(2) atoms to form edge-sharing LiO6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. In the second Mn site, Mn(2) is bonded to six equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(2)Li6 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Li(3) atoms to form OLi6 octahedra that share corners with three equivalent O(1)Li3Mn3 octahedra, corners with three equivalent O(2)Li6 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with nine equivalent O(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the fourth O site, O(4) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.078
_cell_length_b   3.078
_cell_length_c   19.832
_cell_angle_alpha   83.974
_cell_angle_beta   83.974
_cell_angle_gamma   55.820
_symmetry_Int_Tables_number   1
_cell_volume   154.316
_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  0.769  0.769  0.612  1.0
  Li  Li1  1  0.231  0.231  0.388  1.0
  Li  Li2  1  0.750  0.750  0.125  1.0
  Li  Li3  1  0.250  0.250  0.875  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.005  0.005  0.749  1.0
  Mn  Mn6  1  0.995  0.995  0.251  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.379  0.379  0.697  1.0
  O  O9  1  0.885  0.885  0.436  1.0
  O  O10  1  0.387  0.387  0.192  1.0
  O  O11  1  0.894  0.894  0.942  1.0
  O  O12  1  0.115  0.115  0.564  1.0
  O  O13  1  0.621  0.621  0.303  1.0
  O  O14  1  0.106  0.106  0.058  1.0
  O  O15  1  0.613  0.613  0.808  1.0
[/CIF]
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