The material described by Li5MnO5 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, edges with two equivalent Li(3)O5 square pyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O5 square pyramids,  an edgeedge with one Li(1)O5 trigonal bipyramid, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(3)O5 square pyramids,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Li(4)O5 trigonal bipyramid, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(3)O5 square pyramid, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded in a square co-planar geometry to one O(1), one O(3), one O(4), and one O(5) atom. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent Li(2)O5 square pyramids, edges with two equivalent Li(3)O5 square pyramids, edges with three equivalent Li(1)O5 trigonal bipyramids, and edges with three equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li5Mn octahedra, corners with two equivalent O(5)Li5Mn octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(5)Li5Mn octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-22°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li5Mn octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(1)Li5Mn octahedra, and edges with three equivalent O(5)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li5Mn octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with three equivalent O(5)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-24°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li5Mn octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(5)Li5Mn octahedra, and edges with three equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(4), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li5Mn octahedra, corners with two equivalent O(5)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-22°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.924
_cell_length_b   5.147
_cell_length_c   5.782
_cell_angle_alpha   72.600
_cell_angle_beta   89.997
_cell_angle_gamma   67.590
_symmetry_Int_Tables_number   1
_cell_volume   102.156
_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  0.678  0.644  0.880  1.0
  Li  Li1  1  0.691  0.610  0.347  1.0
  Li  Li2  1  0.288  0.414  0.683  1.0
  Li  Li3  1  0.310  0.380  0.151  1.0
  Li  Li4  1  0.997  0.011  0.515  1.0
  Mn  Mn5  1  0.992  0.012  0.015  1.0
  O  O6  1  0.135  0.728  0.843  1.0
  O  O7  1  0.492  0.012  0.015  1.0
  O  O8  1  0.145  0.703  0.329  1.0
  O  O9  1  0.837  0.320  0.702  1.0
  O  O10  1  0.851  0.297  0.188  1.0
[/CIF]
.
The material described by Li5MnO5 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(1) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, edges with two equivalent Li(3)O5 square pyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid, corners with two equivalent Li(2)O5 square pyramids,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(3)O5 square pyramids,  an edgeedge with one Li(1)O5 trigonal bipyramid, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid, corners with two equivalent Li(3)O5 square pyramids,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Li(4)O5 trigonal bipyramid, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 square pyramid,  a cornercorner with one Li(3)O5 square pyramid,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(3)O5 square pyramid, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded in a square co-planar geometry to one O(1), one O(3), one O(4), and one O(5) atom. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent Li(2)O5 square pyramids, edges with two equivalent Li(3)O5 square pyramids, edges with three equivalent Li(1)O5 trigonal bipyramids, and edges with three equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li5Mn octahedra, corners with two equivalent O(5)Li5Mn octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(5)Li5Mn octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent O(4)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-22°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li5Mn octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(1)Li5Mn octahedra, and edges with three equivalent O(5)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Li(5), two equivalent Li(2), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li5Mn octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, and edges with three equivalent O(5)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-24°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li5Mn octahedra, corners with two equivalent O(4)Li5Mn octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li5Mn octahedra, edges with two equivalent O(5)Li5Mn octahedra, and edges with three equivalent O(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(5), two equivalent Li(4), and one Mn(1) atom to form OLi5Mn octahedra that share corners with two equivalent O(1)Li5Mn octahedra, corners with two equivalent O(5)Li5Mn octahedra, edges with two equivalent O(1)Li5Mn octahedra, edges with two equivalent O(4)Li5Mn octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent O(3)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-22°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.924
_cell_length_b   5.147
_cell_length_c   5.782
_cell_angle_alpha   72.600
_cell_angle_beta   89.997
_cell_angle_gamma   67.590
_symmetry_Int_Tables_number   1
_cell_volume   102.156
_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  0.678  0.644  0.880  1.0
  Li  Li1  1  0.691  0.610  0.347  1.0
  Li  Li2  1  0.288  0.414  0.683  1.0
  Li  Li3  1  0.310  0.380  0.151  1.0
  Li  Li4  1  0.997  0.011  0.515  1.0
  Mn  Mn5  1  0.992  0.012  0.015  1.0
  O  O6  1  0.135  0.728  0.843  1.0
  O  O7  1  0.492  0.012  0.015  1.0
  O  O8  1  0.145  0.703  0.329  1.0
  O  O9  1  0.837  0.320  0.702  1.0
  O  O10  1  0.851  0.297  0.188  1.0
[/CIF]
.