The material described by Li5Mn6O12 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(10), one O(5), one O(6), one O(7), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-86°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-18°. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the fifth Li site, Li(5) is bonded to one O(11), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-11°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-18°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-12°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-11°. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are twelve inequivalent O sites. In the first O site, O(1) 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 OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one Mn(1), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra,  a cornercorner with one O(6)Li2Mn3 square pyramid, corners with two equivalent O(11)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(5), one Mn(2), one Mn(4), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(11)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-3°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(2), one Mn(3), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(6)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(11)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles are 11°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(11)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids, corners with three equivalent O(7)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles are 7°. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Mn(3), one Mn(4), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(9)Li3Mn3 octahedra,  a cornercorner with one O(11)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with three equivalent O(6)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 3-6°. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Li(4), one Mn(1), one Mn(3), and one Mn(6) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(5), one Mn(1), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(10)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra,  a cornercorner with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, and edges with two equivalent O(11)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(9)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, and edges with two equivalent O(12)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Mn(1), one Mn(2), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra,  a cornercorner with one O(6)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(5)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, and  an edgeedge with one O(12)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-4°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(4), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(6)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, and  an edgeedge with one O(11)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-6°. is represented by the CIF card [CIF]
data_Li5Mn6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.130
_cell_length_b   6.546
_cell_length_c   6.564
_cell_angle_alpha   98.094
_cell_angle_beta   76.367
_cell_angle_gamma   68.445
_symmetry_Int_Tables_number   1
_cell_volume   230.417
_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  0.209  0.851  0.335  1.0
  Li  Li1  1  0.241  0.508  0.003  1.0
  Li  Li2  1  0.252  0.163  0.665  1.0
  Li  Li3  1  0.756  0.512  0.014  1.0
  Li  Li4  1  0.745  0.158  0.659  1.0
  Mn  Mn5  1  0.506  0.664  0.668  1.0
  Mn  Mn6  1  0.500  0.997  0.006  1.0
  Mn  Mn7  1  0.000  0.337  0.331  1.0
  Mn  Mn8  1  1.000  0.999  0.997  1.0
  Mn  Mn9  1  0.998  0.671  0.659  1.0
  Mn  Mn10  1  0.504  0.326  0.336  1.0
  O  O11  1  0.101  0.252  0.018  1.0
  O  O12  1  0.400  0.416  0.651  1.0
  O  O13  1  0.612  0.240  0.020  1.0
  O  O14  1  0.898  0.418  0.644  1.0
  O  O15  1  0.332  0.120  0.323  1.0
  O  O16  1  0.129  0.568  0.344  1.0
  O  O17  1  0.897  0.095  0.317  1.0
  O  O18  1  0.661  0.541  0.348  1.0
  O  O19  1  0.117  0.911  0.675  1.0
  O  O20  1  0.392  0.751  0.990  1.0
  O  O21  1  0.603  0.914  0.693  1.0
  O  O22  1  0.896  0.753  0.972  1.0
[/CIF]
.
The material described by Li5Mn6O12 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(10), one O(5), one O(6), one O(7), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-86°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 6-12°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-18°. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the fifth Li site, Li(5) is bonded to one O(11), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-11°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 4-18°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-7°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(7), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-12°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 5-11°. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are twelve inequivalent O sites. In the first O site, O(1) 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 OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(5), one Mn(1), one Mn(5), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra,  a cornercorner with one O(6)Li2Mn3 square pyramid, corners with two equivalent O(11)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-5°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(5), one Mn(2), one Mn(4), and one Mn(6) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra, corners with two equivalent O(10)Li3Mn3 octahedra,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Li(5), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra, corners with two equivalent O(9)Li3Mn3 octahedra, corners with two equivalent O(11)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-3°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Mn(2), one Mn(3), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(6)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(11)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(6)Li2Mn3 square pyramid, and  an edgeedge with one O(7)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles are 11°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(3), one Mn(5), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one O(11)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(12)Li2Mn3 square pyramids, corners with three equivalent O(7)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles are 7°. In the seventh O site, O(7) is bonded to one Li(1), one Li(5), one Mn(3), one Mn(4), and one Mn(6) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(9)Li3Mn3 octahedra,  a cornercorner with one O(11)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with three equivalent O(6)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 3-6°. In the eighth O site, O(8) is bonded in a see-saw-like geometry to one Li(4), one Mn(1), one Mn(3), and one Mn(6) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Li(5), one Mn(1), one Mn(4), and one Mn(5) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(10)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra,  a cornercorner with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, and edges with two equivalent O(11)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Mn(4) atom to form OLi3Mn3 octahedra that share  a cornercorner with one O(9)Li3Mn3 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, and edges with two equivalent O(12)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles range from 1-14°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Mn(1), one Mn(2), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra,  a cornercorner with one O(6)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(5)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(10)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra, edges with two equivalent O(9)Li3Mn3 octahedra, and  an edgeedge with one O(12)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-4°. In the twelfth O site, O(12) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(4), and one Mn(5) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra,  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid, corners with two equivalent O(6)Li2Mn3 square pyramids,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(3)Li3Mn3 octahedra,  an edgeedge with one O(4)Li3Mn3 octahedra,  an edgeedge with one O(9)Li3Mn3 octahedra, edges with two equivalent O(10)Li3Mn3 octahedra, and  an edgeedge with one O(11)Li2Mn3 square pyramid. The corner-sharing octahedral tilt angles range from 1-6°. is represented by the CIF card [CIF]
data_Li5Mn6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.130
_cell_length_b   6.546
_cell_length_c   6.564
_cell_angle_alpha   98.094
_cell_angle_beta   76.367
_cell_angle_gamma   68.445
_symmetry_Int_Tables_number   1
_cell_volume   230.417
_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  0.209  0.851  0.335  1.0
  Li  Li1  1  0.241  0.508  0.003  1.0
  Li  Li2  1  0.252  0.163  0.665  1.0
  Li  Li3  1  0.756  0.512  0.014  1.0
  Li  Li4  1  0.745  0.158  0.659  1.0
  Mn  Mn5  1  0.506  0.664  0.668  1.0
  Mn  Mn6  1  0.500  0.997  0.006  1.0
  Mn  Mn7  1  0.000  0.337  0.331  1.0
  Mn  Mn8  1  1.000  0.999  0.997  1.0
  Mn  Mn9  1  0.998  0.671  0.659  1.0
  Mn  Mn10  1  0.504  0.326  0.336  1.0
  O  O11  1  0.101  0.252  0.018  1.0
  O  O12  1  0.400  0.416  0.651  1.0
  O  O13  1  0.612  0.240  0.020  1.0
  O  O14  1  0.898  0.418  0.644  1.0
  O  O15  1  0.332  0.120  0.323  1.0
  O  O16  1  0.129  0.568  0.344  1.0
  O  O17  1  0.897  0.095  0.317  1.0
  O  O18  1  0.661  0.541  0.348  1.0
  O  O19  1  0.117  0.911  0.675  1.0
  O  O20  1  0.392  0.751  0.990  1.0
  O  O21  1  0.603  0.914  0.693  1.0
  O  O22  1  0.896  0.753  0.972  1.0
[/CIF]
.