The material structure described by Li5MnO5 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO5 square pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Mn(1) atom to form distorted OLi5Mn octahedra that share corners with four equivalent O(1)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with five equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-23°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with four equivalent O(3)Li5Mn octahedra, edges with four equivalent O(3)Li5Mn octahedra, and edges with six equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with four equivalent O(3)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, and edges with five equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 5-22°. is represented by the CIF file [CIF]
data_Li5MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   5.065
_cell_length_c   5.659
_cell_angle_alpha   73.743
_cell_angle_beta   73.743
_cell_angle_gamma   48.068
_symmetry_Int_Tables_number   1
_cell_volume   102.781
_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  0.679  0.695  0.140  1.0
  Li  Li1  1  0.690  0.713  0.664  1.0
  Li  Li2  1  0.287  0.310  0.336  1.0
  Li  Li3  1  0.305  0.321  0.860  1.0
  Li  Li4  1  0.007  0.993  0.500  1.0
  Mn  Mn5  1  0.934  0.066  0.000  1.0
  O  O6  1  0.152  0.126  0.161  1.0
  O  O7  1  0.516  0.484  0.000  1.0
  O  O8  1  0.141  0.172  0.686  1.0
  O  O9  1  0.828  0.859  0.314  1.0
  O  O10  1  0.874  0.848  0.839  1.0
[/CIF]
.
The material structure described by Li5MnO5 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO5 square pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing LiO5 square pyramids. In the third Li site, Li(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), three equivalent Li(1), and one Mn(1) atom to form distorted OLi5Mn octahedra that share corners with four equivalent O(1)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with five equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-23°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with four equivalent O(3)Li5Mn octahedra, edges with four equivalent O(3)Li5Mn octahedra, and edges with six equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with four equivalent O(3)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, and edges with five equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 5-22°. is represented by the CIF file [CIF]
data_Li5MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.065
_cell_length_b   5.065
_cell_length_c   5.659
_cell_angle_alpha   73.743
_cell_angle_beta   73.743
_cell_angle_gamma   48.068
_symmetry_Int_Tables_number   1
_cell_volume   102.781
_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  0.679  0.695  0.140  1.0
  Li  Li1  1  0.690  0.713  0.664  1.0
  Li  Li2  1  0.287  0.310  0.336  1.0
  Li  Li3  1  0.305  0.321  0.860  1.0
  Li  Li4  1  0.007  0.993  0.500  1.0
  Mn  Mn5  1  0.934  0.066  0.000  1.0
  O  O6  1  0.152  0.126  0.161  1.0
  O  O7  1  0.516  0.484  0.000  1.0
  O  O8  1  0.141  0.172  0.686  1.0
  O  O9  1  0.828  0.859  0.314  1.0
  O  O10  1  0.874  0.848  0.839  1.0
[/CIF]
.