Li11TiSb5 crystallizes in the monoclinic Cm space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one Li(7), two equivalent Li(3), one Sb(1), one Sb(5), and two equivalent Sb(3) atoms to form distorted LiLi3Sb4 tetrahedra that share  a cornercorner with one Li(4)Li2Sb4 tetrahedra,  a cornercorner with one Li(5)Li2Sb4 tetrahedra,  a cornercorner with one Li(11)Sb4 tetrahedra, corners with two equivalent Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra, edges with two equivalent Li(5)Li2Sb4 tetrahedra, edges with two equivalent Li(1)Li3Sb4 tetrahedra, edges with two equivalent Li(2)LiSb4 tetrahedra, edges with three equivalent Li(8)Li2Sb4 tetrahedra,  a faceface with one Li(6)Li2Sb4 tetrahedra,  a faceface with one Li(9)LiSb4 tetrahedra, and faces with two equivalent Li(4)Li2Sb4 tetrahedra. In the second Li site, Li(2) is bonded to one Li(3), one Sb(2), one Sb(4), and two equivalent Sb(5) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(11)Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(5)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with three equivalent Ti(1)Sb4 tetrahedra,  an edgeedge with one Li(8)Li2Sb4 tetrahedra,  an edgeedge with one Li(9)LiSb4 tetrahedra, edges with two equivalent Li(1)Li3Sb4 tetrahedra, edges with two equivalent Li(11)Sb4 tetrahedra, and faces with two equivalent Li(6)Li2Sb4 tetrahedra. In the third Li site, Li(3) is bonded in a 12-coordinate geometry to one Li(10), one Li(2), one Li(4), one Li(8), two equivalent Li(1), two equivalent Li(6), two equivalent Sb(1), and two equivalent Sb(5) atoms. In the fourth Li site, Li(4) is bonded to one Li(3), one Li(7), one Sb(3), one Sb(4), and two equivalent Sb(1) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(5)Li2Sb4 tetrahedra,  a cornercorner with one Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Li(11)Sb4 tetrahedra,  an edgeedge with one Li(9)LiSb4 tetrahedra,  an edgeedge with one Ti(1)Sb4 tetrahedra, edges with two equivalent Li(6)Li2Sb4 tetrahedra,  a faceface with one Li(8)Li2Sb4 tetrahedra, faces with two equivalent Li(5)Li2Sb4 tetrahedra, and faces with two equivalent Li(1)Li3Sb4 tetrahedra. In the fifth Li site, Li(5) is bonded to two equivalent Li(7), one Sb(1), one Sb(3), and two equivalent Sb(4) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(4)Li2Sb4 tetrahedra,  a cornercorner with one Li(6)Li2Sb4 tetrahedra,  a cornercorner with one Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with two equivalent Li(11)Sb4 tetrahedra, corners with three equivalent Ti(1)Sb4 tetrahedra,  an edgeedge with one Li(11)Sb4 tetrahedra, edges with two equivalent Li(5)Li2Sb4 tetrahedra, edges with two equivalent Li(8)Li2Sb4 tetrahedra, edges with two equivalent Li(1)Li3Sb4 tetrahedra, faces with two equivalent Li(4)Li2Sb4 tetrahedra, and faces with two equivalent Li(9)LiSb4 tetrahedra. In the sixth Li site, Li(6) is bonded to two equivalent Li(3), one Sb(1), one Sb(5), and two equivalent Sb(2) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(5)Li2Sb4 tetrahedra,  a cornercorner with one Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra, corners with three equivalent Li(11)Sb4 tetrahedra,  an edgeedge with one Ti(1)Sb4 tetrahedra, edges with two equivalent Li(4)Li2Sb4 tetrahedra, edges with two equivalent Li(6)Li2Sb4 tetrahedra,  a faceface with one Li(1)Li3Sb4 tetrahedra, faces with two equivalent Li(8)Li2Sb4 tetrahedra, and faces with two equivalent Li(2)LiSb4 tetrahedra. In the seventh Li site, Li(7) is bonded in a 13-coordinate geometry to one Li(1), one Li(4), one Li(8), one Li(9), two equivalent Li(10), two equivalent Li(5), one Sb(5), two equivalent Sb(1), and two equivalent Sb(3) atoms. In the eighth Li site, Li(8) is bonded to one Li(3), one Li(7), one Sb(2), one Sb(5), and two equivalent Sb(1) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra,  an edgeedge with one Li(2)LiSb4 tetrahedra,  an edgeedge with one Li(11)Sb4 tetrahedra, edges with two equivalent Li(5)Li2Sb4 tetrahedra, edges with three equivalent Li(1)Li3Sb4 tetrahedra,  a faceface with one Li(4)Li2Sb4 tetrahedra, and faces with two equivalent Li(6)Li2Sb4 tetrahedra. In the ninth Li site, Li(9) is bonded to one Li(7), one Sb(2), one Sb(4), and two equivalent Sb(3) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Ti(1)Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with three equivalent Li(11)Sb4 tetrahedra,  an edgeedge with one Li(4)Li2Sb4 tetrahedra,  an edgeedge with one Li(2)LiSb4 tetrahedra, edges with two equivalent Ti(1)Sb4 tetrahedra,  a faceface with one Li(1)Li3Sb4 tetrahedra, and faces with two equivalent Li(5)Li2Sb4 tetrahedra. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(7), one Sb(1), one Sb(3), and two equivalent Sb(5) atoms. In the eleventh Li site, Li(11) is bonded to one Sb(2), one Sb(5), and two equivalent Sb(4) atoms to form distorted LiSb4 tetrahedra that share  a cornercorner with one Li(1)Li3Sb4 tetrahedra,  a cornercorner with one Li(2)LiSb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(5)Li2Sb4 tetrahedra, corners with two equivalent Li(11)Sb4 tetrahedra, corners with three equivalent Li(6)Li2Sb4 tetrahedra, corners with three equivalent Li(9)LiSb4 tetrahedra,  an edgeedge with one Li(5)Li2Sb4 tetrahedra,  an edgeedge with one Li(8)Li2Sb4 tetrahedra, edges with two equivalent Li(2)LiSb4 tetrahedra, and edges with two equivalent Ti(1)Sb4 tetrahedra. Ti(1) is bonded to one Sb(3), one Sb(4), and two equivalent Sb(2) atoms to form distorted TiSb4 tetrahedra that share  a cornercorner with one Li(9)LiSb4 tetrahedra, corners with two equivalent Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(1)Li3Sb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra, corners with three equivalent Li(5)Li2Sb4 tetrahedra, corners with three equivalent Li(2)LiSb4 tetrahedra,  an edgeedge with one Li(4)Li2Sb4 tetrahedra,  an edgeedge with one Li(6)Li2Sb4 tetrahedra, edges with two equivalent Li(9)LiSb4 tetrahedra, and edges with two equivalent Li(11)Sb4 tetrahedra. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(10), one Li(5), one Li(6), two equivalent Li(3), two equivalent Li(4), two equivalent Li(7), and two equivalent Li(8) atoms. In the second Sb site, Sb(2) is bonded in a body-centered cubic geometry to one Li(11), one Li(2), one Li(8), one Li(9), two equivalent Li(6), and two equivalent Ti(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Li(10), one Li(4), one Li(5), two equivalent Li(1), two equivalent Li(7), two equivalent Li(9), and one Ti(1) atom. In the fourth Sb site, Sb(4) is bonded in a body-centered cubic geometry to one Li(2), one Li(4), one Li(9), two equivalent Li(11), two equivalent Li(5), and one Ti(1) atom. In the fifth Sb site, Sb(5) is bonded in a 11-coordinate geometry to one Li(1), one Li(11), one Li(6), one Li(7), one Li(8), two equivalent Li(10), two equivalent Li(2), and two equivalent Li(3) atoms.
Li11TiSb5 crystallizes in the monoclinic Cm space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one Li(7), two equivalent Li(3), one Sb(1), one Sb(5), and two equivalent Sb(3) atoms to form distorted LiLi3Sb4 tetrahedra that share  a cornercorner with one Li(4)Li2Sb4 tetrahedra,  a cornercorner with one Li(5)Li2Sb4 tetrahedra,  a cornercorner with one Li(11)Sb4 tetrahedra, corners with two equivalent Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra, edges with two equivalent Li(5)Li2Sb4 tetrahedra, edges with two equivalent Li(1)Li3Sb4 tetrahedra, edges with two equivalent Li(2)LiSb4 tetrahedra, edges with three equivalent Li(8)Li2Sb4 tetrahedra,  a faceface with one Li(6)Li2Sb4 tetrahedra,  a faceface with one Li(9)LiSb4 tetrahedra, and faces with two equivalent Li(4)Li2Sb4 tetrahedra. The Li(1)-Li(7) bond length is 2.95 Å. Both Li(1)-Li(3) bond lengths are 2.89 Å. The Li(1)-Sb(1) bond length is 2.79 Å. The Li(1)-Sb(5) bond length is 2.86 Å. Both Li(1)-Sb(3) bond lengths are 2.84 Å. In the second Li site, Li(2) is bonded to one Li(3), one Sb(2), one Sb(4), and two equivalent Sb(5) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(11)Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(5)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with three equivalent Ti(1)Sb4 tetrahedra,  an edgeedge with one Li(8)Li2Sb4 tetrahedra,  an edgeedge with one Li(9)LiSb4 tetrahedra, edges with two equivalent Li(1)Li3Sb4 tetrahedra, edges with two equivalent Li(11)Sb4 tetrahedra, and faces with two equivalent Li(6)Li2Sb4 tetrahedra. The Li(2)-Li(3) bond length is 2.87 Å. The Li(2)-Sb(2) bond length is 3.03 Å. The Li(2)-Sb(4) bond length is 2.86 Å. Both Li(2)-Sb(5) bond lengths are 2.84 Å. In the third Li site, Li(3) is bonded in a 12-coordinate geometry to one Li(10), one Li(2), one Li(4), one Li(8), two equivalent Li(1), two equivalent Li(6), two equivalent Sb(1), and two equivalent Sb(5) atoms. The Li(3)-Li(10) bond length is 2.82 Å. The Li(3)-Li(4) bond length is 2.84 Å. The Li(3)-Li(8) bond length is 3.04 Å. Both Li(3)-Li(6) bond lengths are 2.92 Å. Both Li(3)-Sb(1) bond lengths are 3.27 Å. Both Li(3)-Sb(5) bond lengths are 3.04 Å. In the fourth Li site, Li(4) is bonded to one Li(3), one Li(7), one Sb(3), one Sb(4), and two equivalent Sb(1) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(5)Li2Sb4 tetrahedra,  a cornercorner with one Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Li(11)Sb4 tetrahedra,  an edgeedge with one Li(9)LiSb4 tetrahedra,  an edgeedge with one Ti(1)Sb4 tetrahedra, edges with two equivalent Li(6)Li2Sb4 tetrahedra,  a faceface with one Li(8)Li2Sb4 tetrahedra, faces with two equivalent Li(5)Li2Sb4 tetrahedra, and faces with two equivalent Li(1)Li3Sb4 tetrahedra. The Li(4)-Li(7) bond length is 2.88 Å. The Li(4)-Sb(3) bond length is 2.86 Å. The Li(4)-Sb(4) bond length is 2.78 Å. Both Li(4)-Sb(1) bond lengths are 2.88 Å. In the fifth Li site, Li(5) is bonded to two equivalent Li(7), one Sb(1), one Sb(3), and two equivalent Sb(4) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(4)Li2Sb4 tetrahedra,  a cornercorner with one Li(6)Li2Sb4 tetrahedra,  a cornercorner with one Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with two equivalent Li(11)Sb4 tetrahedra, corners with three equivalent Ti(1)Sb4 tetrahedra,  an edgeedge with one Li(11)Sb4 tetrahedra, edges with two equivalent Li(5)Li2Sb4 tetrahedra, edges with two equivalent Li(8)Li2Sb4 tetrahedra, edges with two equivalent Li(1)Li3Sb4 tetrahedra, faces with two equivalent Li(4)Li2Sb4 tetrahedra, and faces with two equivalent Li(9)LiSb4 tetrahedra. Both Li(5)-Li(7) bond lengths are 2.99 Å. The Li(5)-Sb(1) bond length is 2.83 Å. The Li(5)-Sb(3) bond length is 2.94 Å. Both Li(5)-Sb(4) bond lengths are 2.80 Å. In the sixth Li site, Li(6) is bonded to two equivalent Li(3), one Sb(1), one Sb(5), and two equivalent Sb(2) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(5)Li2Sb4 tetrahedra,  a cornercorner with one Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra, corners with three equivalent Li(11)Sb4 tetrahedra,  an edgeedge with one Ti(1)Sb4 tetrahedra, edges with two equivalent Li(4)Li2Sb4 tetrahedra, edges with two equivalent Li(6)Li2Sb4 tetrahedra,  a faceface with one Li(1)Li3Sb4 tetrahedra, faces with two equivalent Li(8)Li2Sb4 tetrahedra, and faces with two equivalent Li(2)LiSb4 tetrahedra. The Li(6)-Sb(1) bond length is 2.83 Å. The Li(6)-Sb(5) bond length is 2.79 Å. Both Li(6)-Sb(2) bond lengths are 2.87 Å. In the seventh Li site, Li(7) is bonded in a 13-coordinate geometry to one Li(1), one Li(4), one Li(8), one Li(9), two equivalent Li(10), two equivalent Li(5), one Sb(5), two equivalent Sb(1), and two equivalent Sb(3) atoms. The Li(7)-Li(8) bond length is 2.76 Å. The Li(7)-Li(9) bond length is 2.96 Å. Both Li(7)-Li(10) bond lengths are 2.84 Å. The Li(7)-Sb(5) bond length is 3.20 Å. Both Li(7)-Sb(1) bond lengths are 3.16 Å. Both Li(7)-Sb(3) bond lengths are 3.29 Å. In the eighth Li site, Li(8) is bonded to one Li(3), one Li(7), one Sb(2), one Sb(5), and two equivalent Sb(1) atoms to form distorted LiLi2Sb4 tetrahedra that share  a cornercorner with one Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(2)LiSb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra,  an edgeedge with one Li(2)LiSb4 tetrahedra,  an edgeedge with one Li(11)Sb4 tetrahedra, edges with two equivalent Li(5)Li2Sb4 tetrahedra, edges with three equivalent Li(1)Li3Sb4 tetrahedra,  a faceface with one Li(4)Li2Sb4 tetrahedra, and faces with two equivalent Li(6)Li2Sb4 tetrahedra. The Li(8)-Sb(2) bond length is 2.90 Å. The Li(8)-Sb(5) bond length is 2.85 Å. Both Li(8)-Sb(1) bond lengths are 2.92 Å. In the ninth Li site, Li(9) is bonded to one Li(7), one Sb(2), one Sb(4), and two equivalent Sb(3) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Ti(1)Sb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(1)Li3Sb4 tetrahedra, corners with two equivalent Li(9)LiSb4 tetrahedra, corners with three equivalent Li(11)Sb4 tetrahedra,  an edgeedge with one Li(4)Li2Sb4 tetrahedra,  an edgeedge with one Li(2)LiSb4 tetrahedra, edges with two equivalent Ti(1)Sb4 tetrahedra,  a faceface with one Li(1)Li3Sb4 tetrahedra, and faces with two equivalent Li(5)Li2Sb4 tetrahedra. The Li(9)-Sb(2) bond length is 2.76 Å. The Li(9)-Sb(4) bond length is 2.83 Å. Both Li(9)-Sb(3) bond lengths are 2.83 Å. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Li(7), one Sb(1), one Sb(3), and two equivalent Sb(5) atoms. The Li(10)-Sb(1) bond length is 2.76 Å. The Li(10)-Sb(3) bond length is 3.09 Å. Both Li(10)-Sb(5) bond lengths are 2.75 Å. In the eleventh Li site, Li(11) is bonded to one Sb(2), one Sb(5), and two equivalent Sb(4) atoms to form distorted LiSb4 tetrahedra that share  a cornercorner with one Li(1)Li3Sb4 tetrahedra,  a cornercorner with one Li(2)LiSb4 tetrahedra, corners with two equivalent Li(4)Li2Sb4 tetrahedra, corners with two equivalent Li(5)Li2Sb4 tetrahedra, corners with two equivalent Li(11)Sb4 tetrahedra, corners with three equivalent Li(6)Li2Sb4 tetrahedra, corners with three equivalent Li(9)LiSb4 tetrahedra,  an edgeedge with one Li(5)Li2Sb4 tetrahedra,  an edgeedge with one Li(8)Li2Sb4 tetrahedra, edges with two equivalent Li(2)LiSb4 tetrahedra, and edges with two equivalent Ti(1)Sb4 tetrahedra. The Li(11)-Sb(2) bond length is 2.86 Å. The Li(11)-Sb(5) bond length is 2.88 Å. Both Li(11)-Sb(4) bond lengths are 2.83 Å. Ti(1) is bonded to one Sb(3), one Sb(4), and two equivalent Sb(2) atoms to form distorted TiSb4 tetrahedra that share  a cornercorner with one Li(9)LiSb4 tetrahedra, corners with two equivalent Li(6)Li2Sb4 tetrahedra, corners with two equivalent Li(8)Li2Sb4 tetrahedra, corners with two equivalent Li(1)Li3Sb4 tetrahedra, corners with two equivalent Ti(1)Sb4 tetrahedra, corners with three equivalent Li(5)Li2Sb4 tetrahedra, corners with three equivalent Li(2)LiSb4 tetrahedra,  an edgeedge with one Li(4)Li2Sb4 tetrahedra,  an edgeedge with one Li(6)Li2Sb4 tetrahedra, edges with two equivalent Li(9)LiSb4 tetrahedra, and edges with two equivalent Li(11)Sb4 tetrahedra. The Ti(1)-Sb(3) bond length is 2.70 Å. The Ti(1)-Sb(4) bond length is 2.64 Å. Both Ti(1)-Sb(2) bond lengths are 2.77 Å. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(10), one Li(5), one Li(6), two equivalent Li(3), two equivalent Li(4), two equivalent Li(7), and two equivalent Li(8) atoms. In the second Sb site, Sb(2) is bonded in a body-centered cubic geometry to one Li(11), one Li(2), one Li(8), one Li(9), two equivalent Li(6), and two equivalent Ti(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Li(10), one Li(4), one Li(5), two equivalent Li(1), two equivalent Li(7), two equivalent Li(9), and one Ti(1) atom. In the fourth Sb site, Sb(4) is bonded in a body-centered cubic geometry to one Li(2), one Li(4), one Li(9), two equivalent Li(11), two equivalent Li(5), and one Ti(1) atom. In the fifth Sb site, Sb(5) is bonded in a 11-coordinate geometry to one Li(1), one Li(11), one Li(6), one Li(7), one Li(8), two equivalent Li(10), two equivalent Li(2), and two equivalent Li(3) atoms.