Li6Mn3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second Li site, Li(2) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-67°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. In the fifth Li site, Li(5) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the sixth Li site, Li(6) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-68°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Mn(2), and one Sb(2) atom to form distorted OLi2MnSb trigonal pyramids that share  a cornercorner with one O(12)Li2Mn2 tetrahedra,  a cornercorner with one O(2)Li2Sb2 tetrahedra, corners with two equivalent O(6)Li2MnSb tetrahedra, corners with three equivalent O(9)Li2MnSb tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid,  a cornercorner with one O(1)Li2MnSb trigonal pyramid,  an edgeedge with one O(5)LiMn2Sb tetrahedra,  an edgeedge with one O(8)Li2Mn2 trigonal pyramid, and  an edgeedge with one O(1)Li2MnSb trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(6), and two equivalent Sb(1) atoms to form distorted OLi2Sb2 tetrahedra that share corners with two equivalent O(6)Li2MnSb tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid, corners with two equivalent O(1)Li2MnSb trigonal pyramids, corners with two equivalent O(11)Li2MnSb trigonal pyramids, and edges with two equivalent O(6)Li2MnSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), and two equivalent Sb(1) atoms. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Mn(2), and one Sb(2) atom to form distorted OLiMn2Sb tetrahedra that share corners with two equivalent O(12)Li2Mn2 tetrahedra, corners with four equivalent O(9)Li2MnSb tetrahedra, corners with two equivalent O(11)Li2MnSb trigonal pyramids,  an edgeedge with one O(8)Li2Mn2 trigonal pyramid, and edges with two equivalent O(1)Li2MnSb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(6), one Mn(1), and one Sb(1) atom to form distorted OLi2MnSb tetrahedra that share  a cornercorner with one O(6)Li2MnSb tetrahedra,  a cornercorner with one O(2)Li2Sb2 tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid, corners with two equivalent O(1)Li2MnSb trigonal pyramids, corners with three equivalent O(11)Li2MnSb trigonal pyramids,  an edgeedge with one O(6)Li2MnSb tetrahedra, and  an edgeedge with one O(2)Li2Sb2 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), and two equivalent Mn(2) atoms to form distorted OLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)Li2Sb2 tetrahedra, corners with two equivalent O(12)Li2Mn2 tetrahedra, corners with two equivalent O(6)Li2MnSb tetrahedra, corners with two equivalent O(9)Li2MnSb tetrahedra, corners with two equivalent O(1)Li2MnSb trigonal pyramids,  an edgeedge with one O(5)LiMn2Sb tetrahedra, and edges with two equivalent O(1)Li2MnSb trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(2), one Li(5), one Mn(2), and one Sb(2) atom to form distorted OLi2MnSb tetrahedra that share  a cornercorner with one O(12)Li2Mn2 tetrahedra,  a cornercorner with one O(9)Li2MnSb tetrahedra, corners with two equivalent O(5)LiMn2Sb tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid, corners with two equivalent O(11)Li2MnSb trigonal pyramids, corners with three equivalent O(1)Li2MnSb trigonal pyramids,  an edgeedge with one O(12)Li2Mn2 tetrahedra, and  an edgeedge with one O(9)Li2MnSb tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(6), two equivalent Mn(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Mn(1), and one Sb(1) atom to form OLi2MnSb trigonal pyramids that share  a cornercorner with one O(12)Li2Mn2 tetrahedra,  a cornercorner with one O(2)Li2Sb2 tetrahedra,  a cornercorner with one O(5)LiMn2Sb tetrahedra, corners with two equivalent O(9)Li2MnSb tetrahedra, corners with three equivalent O(6)Li2MnSb tetrahedra,  a cornercorner with one O(11)Li2MnSb trigonal pyramid, and  an edgeedge with one O(11)Li2MnSb trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), and two equivalent Mn(2) atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(9)Li2MnSb tetrahedra, corners with two equivalent O(5)LiMn2Sb tetrahedra, corners with two equivalent O(8)Li2Mn2 trigonal pyramids, corners with two equivalent O(1)Li2MnSb trigonal pyramids, corners with two equivalent O(11)Li2MnSb trigonal pyramids, and edges with two equivalent O(9)Li2MnSb tetrahedra.
Li6Mn3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, corners with three equivalent Li(6)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. The Li(1)-O(2) bond length is 2.42 Å. The Li(1)-O(8) bond length is 2.21 Å. Both Li(1)-O(1) bond lengths are 2.17 Å. Both Li(1)-O(6) bond lengths are 2.44 Å. In the second Li site, Li(2) is bonded to one O(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-67°. The Li(2)-O(12) bond length is 2.02 Å. The Li(2)-O(3) bond length is 2.21 Å. Both Li(2)-O(9) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(3)-O(5) bond length is 1.82 Å. The Li(3)-O(7) bond length is 2.04 Å. Both Li(3)-O(11) bond lengths are 1.92 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(4)-O(4) bond length is 1.81 Å. The Li(4)-O(8) bond length is 1.89 Å. Both Li(4)-O(1) bond lengths are 1.95 Å. In the fifth Li site, Li(5) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. The Li(5)-O(12) bond length is 2.30 Å. The Li(5)-O(7) bond length is 2.25 Å. Both Li(5)-O(11) bond lengths are 2.22 Å. Both Li(5)-O(9) bond lengths are 2.37 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-68°. The Li(6)-O(10) bond length is 2.28 Å. The Li(6)-O(2) bond length is 2.01 Å. Both Li(6)-O(6) bond lengths are 1.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Mn(1)-O(3) bond length is 2.28 Å. The Mn(1)-O(4) bond length is 2.22 Å. Both Mn(1)-O(11) bond lengths are 1.98 Å. Both Mn(1)-O(6) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(10) bond length is 2.02 Å. The Mn(2)-O(12) bond length is 1.93 Å. The Mn(2)-O(5) bond length is 2.00 Å. The Mn(2)-O(8) bond length is 1.95 Å. The Mn(2)-O(9) bond length is 1.96 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Li(5)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. The Sb(1)-O(11) bond length is 1.99 Å. The Sb(1)-O(2) bond length is 2.03 Å. The Sb(1)-O(3) bond length is 2.04 Å. The Sb(1)-O(4) bond length is 2.04 Å. The Sb(1)-O(6) bond length is 1.98 Å. The Sb(1)-O(7) bond length is 2.04 Å. In the second Sb site, Sb(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form SbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(5)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. The Sb(2)-O(10) bond length is 2.09 Å. The Sb(2)-O(5) bond length is 2.09 Å. Both Sb(2)-O(1) bond lengths are 2.02 Å. Both Sb(2)-O(9) bond lengths are 2.00 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Mn(2), and one Sb(2) atom to form distorted OLi2MnSb trigonal pyramids that share  a cornercorner with one O(12)Li2Mn2 tetrahedra,  a cornercorner with one O(2)Li2Sb2 tetrahedra, corners with two equivalent O(6)Li2MnSb tetrahedra, corners with three equivalent O(9)Li2MnSb tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid,  a cornercorner with one O(1)Li2MnSb trigonal pyramid,  an edgeedge with one O(5)LiMn2Sb tetrahedra,  an edgeedge with one O(8)Li2Mn2 trigonal pyramid, and  an edgeedge with one O(1)Li2MnSb trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(6), and two equivalent Sb(1) atoms to form distorted OLi2Sb2 tetrahedra that share corners with two equivalent O(6)Li2MnSb tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid, corners with two equivalent O(1)Li2MnSb trigonal pyramids, corners with two equivalent O(11)Li2MnSb trigonal pyramids, and edges with two equivalent O(6)Li2MnSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), and two equivalent Sb(1) atoms. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Mn(2), and one Sb(2) atom to form distorted OLiMn2Sb tetrahedra that share corners with two equivalent O(12)Li2Mn2 tetrahedra, corners with four equivalent O(9)Li2MnSb tetrahedra, corners with two equivalent O(11)Li2MnSb trigonal pyramids,  an edgeedge with one O(8)Li2Mn2 trigonal pyramid, and edges with two equivalent O(1)Li2MnSb trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(6), one Mn(1), and one Sb(1) atom to form distorted OLi2MnSb tetrahedra that share  a cornercorner with one O(6)Li2MnSb tetrahedra,  a cornercorner with one O(2)Li2Sb2 tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid, corners with two equivalent O(1)Li2MnSb trigonal pyramids, corners with three equivalent O(11)Li2MnSb trigonal pyramids,  an edgeedge with one O(6)Li2MnSb tetrahedra, and  an edgeedge with one O(2)Li2Sb2 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), and two equivalent Mn(2) atoms to form distorted OLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)Li2Sb2 tetrahedra, corners with two equivalent O(12)Li2Mn2 tetrahedra, corners with two equivalent O(6)Li2MnSb tetrahedra, corners with two equivalent O(9)Li2MnSb tetrahedra, corners with two equivalent O(1)Li2MnSb trigonal pyramids,  an edgeedge with one O(5)LiMn2Sb tetrahedra, and edges with two equivalent O(1)Li2MnSb trigonal pyramids. In the ninth O site, O(9) is bonded to one Li(2), one Li(5), one Mn(2), and one Sb(2) atom to form distorted OLi2MnSb tetrahedra that share  a cornercorner with one O(12)Li2Mn2 tetrahedra,  a cornercorner with one O(9)Li2MnSb tetrahedra, corners with two equivalent O(5)LiMn2Sb tetrahedra,  a cornercorner with one O(8)Li2Mn2 trigonal pyramid, corners with two equivalent O(11)Li2MnSb trigonal pyramids, corners with three equivalent O(1)Li2MnSb trigonal pyramids,  an edgeedge with one O(12)Li2Mn2 tetrahedra, and  an edgeedge with one O(9)Li2MnSb tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(6), two equivalent Mn(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Mn(1), and one Sb(1) atom to form OLi2MnSb trigonal pyramids that share  a cornercorner with one O(12)Li2Mn2 tetrahedra,  a cornercorner with one O(2)Li2Sb2 tetrahedra,  a cornercorner with one O(5)LiMn2Sb tetrahedra, corners with two equivalent O(9)Li2MnSb tetrahedra, corners with three equivalent O(6)Li2MnSb tetrahedra,  a cornercorner with one O(11)Li2MnSb trigonal pyramid, and  an edgeedge with one O(11)Li2MnSb trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), and two equivalent Mn(2) atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(9)Li2MnSb tetrahedra, corners with two equivalent O(5)LiMn2Sb tetrahedra, corners with two equivalent O(8)Li2Mn2 trigonal pyramids, corners with two equivalent O(1)Li2MnSb trigonal pyramids, corners with two equivalent O(11)Li2MnSb trigonal pyramids, and edges with two equivalent O(9)Li2MnSb tetrahedra.