The structure described by Li2Mn3O6 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(3), one O(5), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-83°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(16), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)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 13-82°. In the third Li site, Li(3) is bonded to one O(10), one O(16), one O(23), one O(24), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(7)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-86°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(17), one O(18), and one O(19) atom. In the fifth Li site, Li(5) is bonded to one O(12), one O(13), one O(14), one O(19), one O(20), and one O(22) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(12)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(9)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-16°. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(1), one O(17), one O(18), one O(2), one O(23), and one O(5) atom. In the seventh Li site, Li(7) is bonded to one O(19), one O(21), one O(22), one O(4), and one O(6) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Mn(12)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-81°. In the eighth Li site, Li(8) is bonded to one O(21), one O(23), one O(24), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-91°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(17), one O(18), one O(2), one O(24), and one O(3) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-21°. In the second Mn site, Mn(2) is bonded to one O(20), one O(21), one O(22), one O(4), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(8)O5 trigonal bipyramid, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-24°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-19°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(13), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the fifth Mn site, Mn(5) is bonded to one O(13), one O(14), one O(15), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(8)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-16°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(15), one O(16), one O(2), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-21°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(15), one O(17), one O(23), one O(24), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra,  an edgeedge with one Li(8)O5 trigonal bipyramid, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-10°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(12), one O(17), one O(18), and one O(20) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-11°. In the ninth Mn site, Mn(9) is bonded to one O(11), one O(13), one O(14), one O(19), one O(20), and one O(21) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(10)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,  an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-10°. In the tenth Mn site, Mn(10) is bonded to one O(14), one O(15), one O(16), one O(21), one O(22), and one O(24) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Li(7)O5 trigonal bipyramids,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-8°. In the eleventh Mn site, Mn(11) is bonded to one O(18), one O(19), one O(20), one O(3), one O(4), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(9)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(8)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-19°. In the twelfth Mn site, Mn(12) is bonded to one O(1), one O(22), one O(23), one O(24), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-16°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Mn(1), one Mn(12), and one Mn(6) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(6), one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Mn(1), one Mn(11), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(7), one Mn(11), one Mn(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(6), one Mn(11), one Mn(3), and one Mn(4) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(13)Li2Mn3 square pyramid,  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(19)Li3Mn2 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(10)Li2Mn3 square pyramids,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid, and  an edgeedge with one O(11)LiMn4 square pyramid. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Li(7), one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(8), one Mn(12), one Mn(2), and one Mn(5) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(13)Li2Mn3 square pyramids, corners with two equivalent O(23)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid, and edges with two equivalent O(8)Li2Mn3 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(8), one Mn(12), one Mn(5), and one Mn(6) atom to form distorted OLi2Mn3 square pyramids that share corners with two equivalent O(24)Li2Mn4 octahedra,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid, corners with two equivalent O(14)Li2Mn3 square pyramids,  an edgeedge with one O(13)Li2Mn3 square pyramid, edges with two equivalent O(7)Li2Mn3 square pyramids, and  an edgeedge with one O(23)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-20°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(6), and one Mn(7) atom to form distorted OLi2Mn3 square pyramids that share corners with two equivalent O(24)Li2Mn4 octahedra,  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(8)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li3Mn2 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid, edges with two equivalent O(10)Li2Mn3 square pyramids, and  an edgeedge with one O(23)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-9°. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(7), and one Mn(8) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(18)Li2Mn3 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(5)Li2Mn3 square pyramids, corners with two equivalent O(23)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(9)Li2Mn3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(4), one Mn(3), one Mn(4), one Mn(8), and one Mn(9) atom to form distorted OLiMn4 square pyramids that share  a cornercorner with one O(14)Li2Mn3 square pyramid,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li3Mn2 square pyramid, corners with two equivalent O(18)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(13)Li2Mn3 square pyramid,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Li(5), one Mn(4), and one Mn(8) atom to form OLi3Mn2 square pyramids that share  a cornercorner with one O(14)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(17)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(13)Li2Mn3 square pyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Mn(4), one Mn(5), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with two equivalent O(20)LiMn4 square pyramids,  an edgeedge with one O(8)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(14)Li2Mn3 square pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(5), one Mn(10), one Mn(5), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(24)Li2Mn4 octahedra,  a cornercorner with one O(12)Li3Mn2 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(19)Li3Mn2 square pyramids,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(20)LiMn4 square pyramid, and edges with two equivalent O(13)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Mn(10), one Mn(5), one Mn(6), and one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(10), and one Mn(6) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(7), and one Mn(8) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(19)Li3Mn2 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(12)Li3Mn2 square pyramids,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, edges with two equivalent O(18)Li2Mn3 square pyramids, and  an edgeedge with one O(23)Li3Mn2 trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(11), and one Mn(8) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(24)Li2Mn4 octahedra,  a cornercorner with one O(10)Li2Mn3 square pyramid, corners with two equivalent O(11)LiMn4 square pyramids,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid,  an edgeedge with one O(20)LiMn4 square pyramid, and edges with two equivalent O(17)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the nineteenth O site, O(19) is bonded to one Li(4), one Li(5), one Li(7), one Mn(11), and one Mn(9) atom to form OLi3Mn2 square pyramids that share  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(14)Li2Mn3 square pyramids,  an edgeedge with one O(13)Li2Mn3 square pyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twentieth O site, O(20) is bonded to one Li(5), one Mn(11), one Mn(2), one Mn(8), and one Mn(9) atom to form OLiMn4 square pyramids that share  a cornercorner with one O(10)Li2Mn3 square pyramid,  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid,  a cornercorner with one O(19)Li3Mn2 square pyramid, corners with two equivalent O(13)Li2Mn3 square pyramids,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(11)LiMn4 square pyramid. In the twenty-first O site, O(21) is bonded to one Li(7), one Li(8), one Mn(10), one Mn(2), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(13)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(8)Li2Mn3 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twenty-second O site, O(22) is bonded to one Li(5), one Li(7), one Mn(10), one Mn(12), and one Mn(2) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(13)Li2Mn3 square pyramid,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(8)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li3Mn2 square pyramid,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twenty-third O site, O(23) is bonded to one Li(3), one Li(6), one Li(8), one Mn(12), and one Mn(7) atom to form OLi3Mn2 trigonal bipyramids that share  a cornercorner with one O(18)Li2Mn3 square pyramid,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(10)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids, edges with two equivalent O(24)Li2Mn4 octahedra,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(8)Li2Mn3 square pyramid, and  an edgeedge with one O(9)Li2Mn3 square pyramid. In the twenty-fourth O site, O(24) is bonded to one Li(3), one Li(8), one Mn(1), one Mn(10), one Mn(12), and one Mn(7) atom to form OLi2Mn4 octahedra that share  a cornercorner with one O(14)Li2Mn3 square pyramid,  a cornercorner with one O(18)Li2Mn3 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(9)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, and edges with two equivalent O(23)Li3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Mn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.752
_cell_length_b   7.286
_cell_length_c   10.468
_cell_angle_alpha   95.600
_cell_angle_beta   92.996
_cell_angle_gamma   91.521
_symmetry_Int_Tables_number   1
_cell_volume   435.817
_cell_formula_units_Z   4
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  0.878  0.643  0.217  1.0
  Li  Li1  1  0.881  0.645  0.719  1.0
  Li  Li2  1  0.881  0.351  0.027  1.0
  Li  Li3  1  0.127  0.308  0.300  1.0
  Li  Li4  1  0.876  0.352  0.537  1.0
  Li  Li5  1  0.124  0.015  0.124  1.0
  Li  Li6  1  0.117  0.029  0.619  1.0
  Li  Li7  1  0.359  0.026  0.854  1.0
  Mn  Mn8  1  0.618  0.991  0.118  1.0
  Mn  Mn9  1  0.618  0.991  0.612  1.0
  Mn  Mn10  1  0.383  0.671  0.223  1.0
  Mn  Mn11  1  0.118  0.667  0.460  1.0
  Mn  Mn12  1  0.382  0.666  0.721  1.0
  Mn  Mn13  1  0.113  0.666  0.960  1.0
  Mn  Mn14  1  0.365  0.336  0.032  1.0
  Mn  Mn15  1  0.630  0.337  0.298  1.0
  Mn  Mn16  1  0.364  0.327  0.537  1.0
  Mn  Mn17  1  0.634  0.342  0.796  1.0
  Mn  Mn18  1  0.880  0.996  0.375  1.0
  Mn  Mn19  1  0.878  0.004  0.874  1.0
  O  O20  1  0.858  0.869  0.024  1.0
  O  O21  1  0.351  0.819  0.072  1.0
  O  O22  1  0.648  0.834  0.270  1.0
  O  O23  1  0.863  0.865  0.525  1.0
  O  O24  1  0.140  0.801  0.309  1.0
  O  O25  1  0.350  0.818  0.572  1.0
  O  O26  1  0.635  0.843  0.773  1.0
  O  O27  1  0.144  0.806  0.810  1.0
  O  O28  1  0.143  0.514  0.108  1.0
  O  O29  1  0.605  0.483  0.146  1.0
  O  O30  1  0.387  0.497  0.362  1.0
  O  O31  1  0.893  0.487  0.368  1.0
  O  O32  1  0.144  0.517  0.607  1.0
  O  O33  1  0.606  0.483  0.647  1.0
  O  O34  1  0.397  0.502  0.864  1.0
  O  O35  1  0.887  0.491  0.871  1.0
  O  O36  1  0.404  0.175  0.194  1.0
  O  O37  1  0.857  0.149  0.226  1.0
  O  O38  1  0.107  0.176  0.466  1.0
  O  O39  1  0.611  0.193  0.453  1.0
  O  O40  1  0.408  0.165  0.697  1.0
  O  O41  1  0.852  0.149  0.723  1.0
  O  O42  1  0.125  0.159  0.967  1.0
  O  O43  1  0.610  0.192  0.948  1.0
[/CIF]
.
The structure described by Li2Mn3O6 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(3), one O(5), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-83°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(16), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(9)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)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 13-82°. In the third Li site, Li(3) is bonded to one O(10), one O(16), one O(23), one O(24), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Mn(7)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 11-86°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(17), one O(18), and one O(19) atom. In the fifth Li site, Li(5) is bonded to one O(12), one O(13), one O(14), one O(19), one O(20), and one O(22) atom to form distorted LiO6 octahedra that share  a cornercorner with one Mn(12)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Mn(9)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-16°. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(1), one O(17), one O(18), one O(2), one O(23), and one O(5) atom. In the seventh Li site, Li(7) is bonded to one O(19), one O(21), one O(22), one O(4), and one O(6) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Mn(12)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-81°. In the eighth Li site, Li(8) is bonded to one O(21), one O(23), one O(24), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(6)O6 octahedra,  a cornercorner with one Mn(9)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and edges with two equivalent Mn(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-91°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(17), one O(18), one O(2), one O(24), and one O(3) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(10)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra, and  an edgeedge with one Mn(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-21°. In the second Mn site, Mn(2) is bonded to one O(20), one O(21), one O(22), one O(4), one O(6), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(8)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(8)O5 trigonal bipyramid, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-24°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(9)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-19°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(13), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(8)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-24°. In the fifth Mn site, Mn(5) is bonded to one O(13), one O(14), one O(15), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Mn(7)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(8)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-16°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(15), one O(16), one O(2), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(10)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-21°. In the seventh Mn site, Mn(7) is bonded to one O(10), one O(15), one O(17), one O(23), one O(24), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(12)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Mn(8)O6 octahedra,  an edgeedge with one Li(8)O5 trigonal bipyramid, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-10°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(11), one O(12), one O(17), one O(18), and one O(20) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(11)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-11°. In the ninth Mn site, Mn(9) is bonded to one O(11), one O(13), one O(14), one O(19), one O(20), and one O(21) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(11)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(10)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,  an edgeedge with one Mn(8)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 8-10°. In the tenth Mn site, Mn(10) is bonded to one O(14), one O(15), one O(16), one O(21), one O(22), and one O(24) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with two equivalent Li(7)O5 trigonal bipyramids,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Mn(12)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(7)O6 octahedra,  an edgeedge with one Mn(9)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-8°. In the eleventh Mn site, Mn(11) is bonded to one O(18), one O(19), one O(20), one O(3), one O(4), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(9)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(8)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-19°. In the twelfth Mn site, Mn(12) is bonded to one O(1), one O(22), one O(23), one O(24), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(7)O6 octahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(10)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-16°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Mn(1), one Mn(12), and one Mn(6) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(6), one Mn(1), one Mn(3), and one Mn(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), one Mn(1), one Mn(11), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(7), one Mn(11), one Mn(2), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(6), one Mn(11), one Mn(3), and one Mn(4) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(13)Li2Mn3 square pyramid,  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(19)Li3Mn2 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(10)Li2Mn3 square pyramids,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(9)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid, and  an edgeedge with one O(11)LiMn4 square pyramid. In the sixth O site, O(6) is bonded in a see-saw-like geometry to one Li(7), one Mn(2), one Mn(4), and one Mn(5) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(8), one Mn(12), one Mn(2), and one Mn(5) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(13)Li2Mn3 square pyramids, corners with two equivalent O(23)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid, and edges with two equivalent O(8)Li2Mn3 square pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(8), one Mn(12), one Mn(5), and one Mn(6) atom to form distorted OLi2Mn3 square pyramids that share corners with two equivalent O(24)Li2Mn4 octahedra,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid, corners with two equivalent O(14)Li2Mn3 square pyramids,  an edgeedge with one O(13)Li2Mn3 square pyramid, edges with two equivalent O(7)Li2Mn3 square pyramids, and  an edgeedge with one O(23)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-20°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(6), and one Mn(7) atom to form distorted OLi2Mn3 square pyramids that share corners with two equivalent O(24)Li2Mn4 octahedra,  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(8)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li3Mn2 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid, edges with two equivalent O(10)Li2Mn3 square pyramids, and  an edgeedge with one O(23)Li3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-9°. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Mn(3), one Mn(7), and one Mn(8) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(18)Li2Mn3 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(5)Li2Mn3 square pyramids, corners with two equivalent O(23)Li3Mn2 trigonal bipyramids,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(9)Li2Mn3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(4), one Mn(3), one Mn(4), one Mn(8), and one Mn(9) atom to form distorted OLiMn4 square pyramids that share  a cornercorner with one O(14)Li2Mn3 square pyramid,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li3Mn2 square pyramid, corners with two equivalent O(18)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(13)Li2Mn3 square pyramid,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Li(5), one Mn(4), and one Mn(8) atom to form OLi3Mn2 square pyramids that share  a cornercorner with one O(14)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(17)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(13)Li2Mn3 square pyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(5), one Mn(4), one Mn(5), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(7)Li2Mn3 square pyramids, corners with two equivalent O(20)LiMn4 square pyramids,  an edgeedge with one O(8)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and edges with two equivalent O(14)Li2Mn3 square pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(5), one Mn(10), one Mn(5), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(24)Li2Mn4 octahedra,  a cornercorner with one O(12)Li3Mn2 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(19)Li3Mn2 square pyramids,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(20)LiMn4 square pyramid, and edges with two equivalent O(13)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Mn(10), one Mn(5), one Mn(6), and one Mn(7) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(10), and one Mn(6) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(7), and one Mn(8) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(9)Li2Mn3 square pyramid,  a cornercorner with one O(19)Li3Mn2 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(12)Li3Mn2 square pyramids,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, edges with two equivalent O(18)Li2Mn3 square pyramids, and  an edgeedge with one O(23)Li3Mn2 trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(11), and one Mn(8) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(24)Li2Mn4 octahedra,  a cornercorner with one O(10)Li2Mn3 square pyramid, corners with two equivalent O(11)LiMn4 square pyramids,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid,  an edgeedge with one O(20)LiMn4 square pyramid, and edges with two equivalent O(17)Li2Mn3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the nineteenth O site, O(19) is bonded to one Li(4), one Li(5), one Li(7), one Mn(11), and one Mn(9) atom to form OLi3Mn2 square pyramids that share  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(20)LiMn4 square pyramid, corners with two equivalent O(14)Li2Mn3 square pyramids,  an edgeedge with one O(13)Li2Mn3 square pyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(11)LiMn4 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twentieth O site, O(20) is bonded to one Li(5), one Mn(11), one Mn(2), one Mn(8), and one Mn(9) atom to form OLiMn4 square pyramids that share  a cornercorner with one O(10)Li2Mn3 square pyramid,  a cornercorner with one O(17)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid,  a cornercorner with one O(7)Li2Mn3 square pyramid,  a cornercorner with one O(19)Li3Mn2 square pyramid, corners with two equivalent O(13)Li2Mn3 square pyramids,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(18)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(12)Li3Mn2 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(11)LiMn4 square pyramid. In the twenty-first O site, O(21) is bonded to one Li(7), one Li(8), one Mn(10), one Mn(2), and one Mn(9) atom to form OLi2Mn3 square pyramids that share  a cornercorner with one O(13)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(8)Li2Mn3 square pyramid,  a cornercorner with one O(11)LiMn4 square pyramid,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twenty-second O site, O(22) is bonded to one Li(5), one Li(7), one Mn(10), one Mn(12), and one Mn(2) atom to form distorted OLi2Mn3 square pyramids that share  a cornercorner with one O(13)Li2Mn3 square pyramid,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(8)Li2Mn3 square pyramid,  a cornercorner with one O(12)Li3Mn2 square pyramid,  a cornercorner with one O(23)Li3Mn2 trigonal bipyramid,  an edgeedge with one O(24)Li2Mn4 octahedra,  an edgeedge with one O(14)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid,  an edgeedge with one O(19)Li3Mn2 square pyramid, and  an edgeedge with one O(20)LiMn4 square pyramid. In the twenty-third O site, O(23) is bonded to one Li(3), one Li(6), one Li(8), one Mn(12), and one Mn(7) atom to form OLi3Mn2 trigonal bipyramids that share  a cornercorner with one O(18)Li2Mn3 square pyramid,  a cornercorner with one O(21)Li2Mn3 square pyramid,  a cornercorner with one O(22)Li2Mn3 square pyramid,  a cornercorner with one O(5)Li2Mn3 square pyramid, corners with two equivalent O(10)Li2Mn3 square pyramids, corners with two equivalent O(7)Li2Mn3 square pyramids, edges with two equivalent O(24)Li2Mn4 octahedra,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(8)Li2Mn3 square pyramid, and  an edgeedge with one O(9)Li2Mn3 square pyramid. In the twenty-fourth O site, O(24) is bonded to one Li(3), one Li(8), one Mn(1), one Mn(10), one Mn(12), and one Mn(7) atom to form OLi2Mn4 octahedra that share  a cornercorner with one O(14)Li2Mn3 square pyramid,  a cornercorner with one O(18)Li2Mn3 square pyramid, corners with two equivalent O(8)Li2Mn3 square pyramids, corners with two equivalent O(9)Li2Mn3 square pyramids,  an edgeedge with one O(10)Li2Mn3 square pyramid,  an edgeedge with one O(17)Li2Mn3 square pyramid,  an edgeedge with one O(21)Li2Mn3 square pyramid,  an edgeedge with one O(22)Li2Mn3 square pyramid,  an edgeedge with one O(7)Li2Mn3 square pyramid, and edges with two equivalent O(23)Li3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Mn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.752
_cell_length_b   7.286
_cell_length_c   10.468
_cell_angle_alpha   95.600
_cell_angle_beta   92.996
_cell_angle_gamma   91.521
_symmetry_Int_Tables_number   1
_cell_volume   435.817
_cell_formula_units_Z   4
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  0.878  0.643  0.217  1.0
  Li  Li1  1  0.881  0.645  0.719  1.0
  Li  Li2  1  0.881  0.351  0.027  1.0
  Li  Li3  1  0.127  0.308  0.300  1.0
  Li  Li4  1  0.876  0.352  0.537  1.0
  Li  Li5  1  0.124  0.015  0.124  1.0
  Li  Li6  1  0.117  0.029  0.619  1.0
  Li  Li7  1  0.359  0.026  0.854  1.0
  Mn  Mn8  1  0.618  0.991  0.118  1.0
  Mn  Mn9  1  0.618  0.991  0.612  1.0
  Mn  Mn10  1  0.383  0.671  0.223  1.0
  Mn  Mn11  1  0.118  0.667  0.460  1.0
  Mn  Mn12  1  0.382  0.666  0.721  1.0
  Mn  Mn13  1  0.113  0.666  0.960  1.0
  Mn  Mn14  1  0.365  0.336  0.032  1.0
  Mn  Mn15  1  0.630  0.337  0.298  1.0
  Mn  Mn16  1  0.364  0.327  0.537  1.0
  Mn  Mn17  1  0.634  0.342  0.796  1.0
  Mn  Mn18  1  0.880  0.996  0.375  1.0
  Mn  Mn19  1  0.878  0.004  0.874  1.0
  O  O20  1  0.858  0.869  0.024  1.0
  O  O21  1  0.351  0.819  0.072  1.0
  O  O22  1  0.648  0.834  0.270  1.0
  O  O23  1  0.863  0.865  0.525  1.0
  O  O24  1  0.140  0.801  0.309  1.0
  O  O25  1  0.350  0.818  0.572  1.0
  O  O26  1  0.635  0.843  0.773  1.0
  O  O27  1  0.144  0.806  0.810  1.0
  O  O28  1  0.143  0.514  0.108  1.0
  O  O29  1  0.605  0.483  0.146  1.0
  O  O30  1  0.387  0.497  0.362  1.0
  O  O31  1  0.893  0.487  0.368  1.0
  O  O32  1  0.144  0.517  0.607  1.0
  O  O33  1  0.606  0.483  0.647  1.0
  O  O34  1  0.397  0.502  0.864  1.0
  O  O35  1  0.887  0.491  0.871  1.0
  O  O36  1  0.404  0.175  0.194  1.0
  O  O37  1  0.857  0.149  0.226  1.0
  O  O38  1  0.107  0.176  0.466  1.0
  O  O39  1  0.611  0.193  0.453  1.0
  O  O40  1  0.408  0.165  0.697  1.0
  O  O41  1  0.852  0.149  0.723  1.0
  O  O42  1  0.125  0.159  0.967  1.0
  O  O43  1  0.610  0.192  0.948  1.0
[/CIF]
.