The structure described by Li6MnO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Mn(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Mn(1) is bonded to four equivalent O(1) atoms to form MnO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. O(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLi6Mn pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li6MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.624
_cell_length_b   6.559
_cell_length_c   6.559
_cell_angle_alpha   90.000
_cell_angle_beta   90.005
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   198.910
_cell_formula_units_Z   2
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  0.286  0.750  0.750  1.0
  Li  Li1  1  0.786  0.750  0.750  1.0
  Li  Li2  1  0.714  0.250  0.250  1.0
  Li  Li3  1  0.214  0.250  0.250  1.0
  Li  Li4  1  0.250  0.466  0.966  1.0
  Li  Li5  1  0.250  0.034  0.966  1.0
  Li  Li6  1  0.250  0.466  0.534  1.0
  Li  Li7  1  0.250  0.034  0.534  1.0
  Li  Li8  1  0.750  0.966  0.466  1.0
  Li  Li9  1  0.750  0.534  0.466  1.0
  Li  Li10  1  0.750  0.966  0.034  1.0
  Li  Li11  1  0.750  0.534  0.034  1.0
  Mn  Mn12  1  0.750  0.250  0.750  1.0
  Mn  Mn13  1  0.250  0.750  0.250  1.0
  O  O14  1  0.027  0.750  0.984  1.0
  O  O15  1  0.527  0.984  0.750  1.0
  O  O16  1  0.527  0.516  0.750  1.0
  O  O17  1  0.027  0.750  0.516  1.0
  O  O18  1  0.973  0.250  0.484  1.0
  O  O19  1  0.473  0.016  0.250  1.0
  O  O20  1  0.473  0.484  0.250  1.0
  O  O21  1  0.973  0.250  0.016  1.0
[/CIF]
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The structure described by Li6MnO4 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Mn(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Mn(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Mn(1) is bonded to four equivalent O(1) atoms to form MnO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. O(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLi6Mn pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li6MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.624
_cell_length_b   6.559
_cell_length_c   6.559
_cell_angle_alpha   90.000
_cell_angle_beta   90.005
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   198.910
_cell_formula_units_Z   2
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  0.286  0.750  0.750  1.0
  Li  Li1  1  0.786  0.750  0.750  1.0
  Li  Li2  1  0.714  0.250  0.250  1.0
  Li  Li3  1  0.214  0.250  0.250  1.0
  Li  Li4  1  0.250  0.466  0.966  1.0
  Li  Li5  1  0.250  0.034  0.966  1.0
  Li  Li6  1  0.250  0.466  0.534  1.0
  Li  Li7  1  0.250  0.034  0.534  1.0
  Li  Li8  1  0.750  0.966  0.466  1.0
  Li  Li9  1  0.750  0.534  0.466  1.0
  Li  Li10  1  0.750  0.966  0.034  1.0
  Li  Li11  1  0.750  0.534  0.034  1.0
  Mn  Mn12  1  0.750  0.250  0.750  1.0
  Mn  Mn13  1  0.250  0.750  0.250  1.0
  O  O14  1  0.027  0.750  0.984  1.0
  O  O15  1  0.527  0.984  0.750  1.0
  O  O16  1  0.527  0.516  0.750  1.0
  O  O17  1  0.027  0.750  0.516  1.0
  O  O18  1  0.973  0.250  0.484  1.0
  O  O19  1  0.473  0.016  0.250  1.0
  O  O20  1  0.473  0.484  0.250  1.0
  O  O21  1  0.973  0.250  0.016  1.0
[/CIF]
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