The structure described by Li5Mn4O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Li5Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   5.829
_cell_length_c   6.339
_cell_angle_alpha   64.173
_cell_angle_beta   63.311
_cell_angle_gamma   91.454
_symmetry_Int_Tables_number   1
_cell_volume   165.246
_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  1.000  1.0
  Li  Li1  1  0.922  0.816  0.168  1.0
  Li  Li2  1  0.078  0.184  0.832  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  1.000  1.0
  Mn  Mn6  1  1.000  1.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  1.000  1.0
  Mn  Mn8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.745  0.238  0.498  1.0
  O  O10  1  0.254  0.762  0.502  1.0
  O  O11  1  0.725  0.750  0.524  1.0
  O  O12  1  0.275  0.250  0.476  1.0
  O  O13  1  0.259  0.754  0.005  1.0
  O  O14  1  0.751  0.778  0.986  1.0
  O  O15  1  0.249  0.222  0.014  1.0
  O  O16  1  0.741  0.246  0.995  1.0
[/CIF]
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The structure described by Li5Mn4O8 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mn(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Mn(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Li5Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.783
_cell_length_b   5.829
_cell_length_c   6.339
_cell_angle_alpha   64.173
_cell_angle_beta   63.311
_cell_angle_gamma   91.454
_symmetry_Int_Tables_number   1
_cell_volume   165.246
_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  1.000  1.0
  Li  Li1  1  0.922  0.816  0.168  1.0
  Li  Li2  1  0.078  0.184  0.832  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  1.000  1.0
  Mn  Mn6  1  1.000  1.000  0.500  1.0
  Mn  Mn7  1  0.500  0.500  1.000  1.0
  Mn  Mn8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.745  0.238  0.498  1.0
  O  O10  1  0.254  0.762  0.502  1.0
  O  O11  1  0.725  0.750  0.524  1.0
  O  O12  1  0.275  0.250  0.476  1.0
  O  O13  1  0.259  0.754  0.005  1.0
  O  O14  1  0.751  0.778  0.986  1.0
  O  O15  1  0.249  0.222  0.014  1.0
  O  O16  1  0.741  0.246  0.995  1.0
[/CIF]
.