Li4Ti2Mn3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) 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 Ti(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fourth Li site, Li(4) 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, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)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 45-56°. 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 Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. 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 Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, 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 54-56°. 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Mn(2), and one Sb(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Sb(1) atoms to form distorted OLiTiSb2 trigonal pyramids that share corners with two equivalent O(4)LiMnSb2 tetrahedra, corners with two equivalent O(6)LiTiMnSb tetrahedra, and edges with two equivalent O(6)LiTiMnSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Sb(1) atoms to form distorted OLiMnSb2 tetrahedra that share corners with four equivalent O(6)LiTiMnSb tetrahedra and corners with two equivalent O(2)LiTiSb2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Sb(2) atom to form corner-sharing OLiMn2Sb tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Mn(1), and one Sb(1) atom to form OLiTiMnSb tetrahedra that share  a cornercorner with one O(6)LiTiMnSb tetrahedra, corners with two equivalent O(4)LiMnSb2 tetrahedra,  a cornercorner with one O(2)LiTiSb2 trigonal pyramid,  an edgeedge with one O(6)LiTiMnSb tetrahedra, and  an edgeedge with one O(2)LiTiSb2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Mn(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Mn(2) atoms to form distorted corner-sharing OLiTiMn2 tetrahedra.
Li4Ti2Mn3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) 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 Ti(2)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-67°. The Li(1)-O(12) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(9) bond lengths are 2.07 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(7) bond length is 2.09 Å. Both Li(2)-O(11) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra,  an edgeedge with one Sb(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. The Li(3)-O(4) bond length is 1.82 Å. The Li(3)-O(8) bond length is 1.99 Å. Both Li(3)-O(1) bond lengths are 2.08 Å. In the fourth Li site, Li(4) 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, and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.11 Å. Both Li(4)-O(6) bond lengths are 2.09 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms. The Ti(1)-O(2) bond length is 2.39 Å. The Ti(1)-O(8) bond length is 1.78 Å. Both Ti(1)-O(1) bond lengths are 2.02 Å. Both Ti(1)-O(6) bond lengths are 2.14 Å. In the second Ti site, Ti(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Sb(1)O6 octahedra, corners with three equivalent Li(1)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 45-56°. The Ti(2)-O(12) bond length is 1.79 Å. The Ti(2)-O(7) bond length is 2.55 Å. Both Ti(2)-O(11) bond lengths are 2.02 Å. Both Ti(2)-O(9) bond lengths are 2.09 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 Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and edges with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. The Mn(1)-O(3) bond length is 2.07 Å. The Mn(1)-O(4) bond length is 2.07 Å. Both Mn(1)-O(11) bond lengths are 2.18 Å. Both Mn(1)-O(6) bond lengths are 2.11 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Mn(2)-O(1) bond length is 2.26 Å. The Mn(2)-O(10) bond length is 2.10 Å. The Mn(2)-O(12) bond length is 2.22 Å. The Mn(2)-O(5) bond length is 2.07 Å. The Mn(2)-O(8) bond length is 2.24 Å. The Mn(2)-O(9) bond length is 2.26 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 Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, 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 54-56°. The Sb(1)-O(11) bond length is 2.11 Å. The Sb(1)-O(2) bond length is 2.10 Å. The Sb(1)-O(3) bond length is 2.07 Å. The Sb(1)-O(4) bond length is 2.06 Å. The Sb(1)-O(6) bond length is 2.04 Å. The Sb(1)-O(7) bond length is 2.08 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Sb(2)-O(10) bond length is 1.99 Å. The Sb(2)-O(5) bond length is 1.97 Å. Both Sb(2)-O(1) bond lengths are 2.12 Å. Both Sb(2)-O(9) bond lengths are 2.04 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Mn(2), and one Sb(2) atom. In the second O site, O(2) is bonded to one Li(4), one Ti(1), and two equivalent Sb(1) atoms to form distorted OLiTiSb2 trigonal pyramids that share corners with two equivalent O(4)LiMnSb2 tetrahedra, corners with two equivalent O(6)LiTiMnSb tetrahedra, and edges with two equivalent O(6)LiTiMnSb tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Sb(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Mn(1), and two equivalent Sb(1) atoms to form distorted OLiMnSb2 tetrahedra that share corners with four equivalent O(6)LiTiMnSb tetrahedra and corners with two equivalent O(2)LiTiSb2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Mn(2), and one Sb(2) atom to form corner-sharing OLiMn2Sb tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Ti(1), one Mn(1), and one Sb(1) atom to form OLiTiMnSb tetrahedra that share  a cornercorner with one O(6)LiTiMnSb tetrahedra, corners with two equivalent O(4)LiMnSb2 tetrahedra,  a cornercorner with one O(2)LiTiSb2 trigonal pyramid,  an edgeedge with one O(6)LiTiMnSb tetrahedra, and  an edgeedge with one O(2)LiTiSb2 trigonal pyramid. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Mn(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Mn(2), and one Sb(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Mn(2), and one Sb(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Mn(1), and one Sb(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(2), and two equivalent Mn(2) atoms to form distorted corner-sharing OLiTiMn2 tetrahedra.