The compound described by Li3Mn4O8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(6) atoms. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)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. In the third Mn site, Mn(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), and two equivalent Mn(4) atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the second O site, O(4) is bonded to one Li(2), one Li(4), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the third O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the fourth O site, O(6) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the fifth O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), and two equivalent Mn(4) atoms. In the sixth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(3), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.936
_cell_length_c   6.199
_cell_angle_alpha   91.273
_cell_angle_beta   117.861
_cell_angle_gamma   119.208
_symmetry_Int_Tables_number   1
_cell_volume   155.641
_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  1.000  1.000  0.500  1.0
  Li  Li1  1  0.297  0.170  0.925  1.0
  Li  Li2  1  0.702  0.830  0.075  1.0
  Mn  Mn3  1  1.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  1.000  0.500  0.500  1.0
  O  O7  1  0.545  0.297  0.292  1.0
  O  O8  1  0.456  0.703  0.708  1.0
  O  O9  1  0.965  0.719  0.710  1.0
  O  O10  1  0.488  0.251  0.703  1.0
  O  O11  1  0.966  0.251  0.703  1.0
  O  O12  1  0.034  0.749  0.297  1.0
  O  O13  1  0.512  0.749  0.297  1.0
  O  O14  1  0.035  0.281  0.290  1.0
[/CIF]
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The compound described by Li3Mn4O8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. In the second Li site, Li(2) is bonded to two equivalent O(4) and four equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(5) atoms. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), and two equivalent O(6) atoms. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)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. In the third Mn site, Mn(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), and two equivalent Mn(4) atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the second O site, O(4) is bonded to one Li(2), one Li(4), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the third O site, O(5) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the fourth O site, O(6) is bonded to one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the fifth O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), and two equivalent Mn(4) atoms. In the sixth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(3), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.794
_cell_length_b   5.936
_cell_length_c   6.199
_cell_angle_alpha   91.273
_cell_angle_beta   117.861
_cell_angle_gamma   119.208
_symmetry_Int_Tables_number   1
_cell_volume   155.641
_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  1.000  1.000  0.500  1.0
  Li  Li1  1  0.297  0.170  0.925  1.0
  Li  Li2  1  0.702  0.830  0.075  1.0
  Mn  Mn3  1  1.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  1.000  0.500  0.500  1.0
  O  O7  1  0.545  0.297  0.292  1.0
  O  O8  1  0.456  0.703  0.708  1.0
  O  O9  1  0.965  0.719  0.710  1.0
  O  O10  1  0.488  0.251  0.703  1.0
  O  O11  1  0.966  0.251  0.703  1.0
  O  O12  1  0.034  0.749  0.297  1.0
  O  O13  1  0.512  0.749  0.297  1.0
  O  O14  1  0.035  0.281  0.290  1.0
[/CIF]
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