Li3Mg5PbBi3 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Pb(1) and three equivalent Bi(1) atoms to form LiBi3Pb tetrahedra that share  a cornercorner with one Mg(2)Bi3Pb tetrahedra, corners with three equivalent Li(2)Bi4 tetrahedra, corners with three equivalent Mg(4)Bi4 tetrahedra, corners with three equivalent Mg(5)BiPb3 tetrahedra, corners with six equivalent Li(1)Bi3Pb tetrahedra, edges with three equivalent Mg(4)Bi4 tetrahedra, and edges with three equivalent Mg(3)BiPb3 tetrahedra. In the second Li site, Li(2) is bonded to one Bi(1) and three equivalent Bi(2) atoms to form LiBi4 tetrahedra that share  a cornercorner with one Mg(3)BiPb3 tetrahedra, corners with three equivalent Li(1)Bi3Pb tetrahedra, corners with three equivalent Li(3)Bi4 tetrahedra, corners with three equivalent Mg(1)Bi4 tetrahedra, corners with six equivalent Li(2)Bi4 tetrahedra, edges with three equivalent Mg(1)Bi4 tetrahedra, and edges with three equivalent Mg(4)Bi4 tetrahedra. In the third Li site, Li(3) is bonded to one Bi(2) and three equivalent Bi(3) atoms to form LiBi4 tetrahedra that share  a cornercorner with one Mg(4)Bi4 tetrahedra, corners with three equivalent Li(2)Bi4 tetrahedra, corners with three equivalent Mg(2)Bi3Pb tetrahedra, corners with three equivalent Mg(5)BiPb3 tetrahedra, corners with six equivalent Li(3)Bi4 tetrahedra, edges with three equivalent Mg(2)Bi3Pb tetrahedra, and edges with three equivalent Mg(1)Bi4 tetrahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Bi(3) and three equivalent Bi(2) atoms to form MgBi4 tetrahedra that share  a cornercorner with one Mg(5)BiPb3 tetrahedra, corners with three equivalent Li(2)Bi4 tetrahedra, corners with three equivalent Mg(2)Bi3Pb tetrahedra, corners with three equivalent Mg(4)Bi4 tetrahedra, corners with six equivalent Mg(1)Bi4 tetrahedra, edges with three equivalent Li(2)Bi4 tetrahedra, and edges with three equivalent Li(3)Bi4 tetrahedra. In the second Mg site, Mg(2) is bonded to one Pb(1) and three equivalent Bi(3) atoms to form MgBi3Pb tetrahedra that share  a cornercorner with one Li(1)Bi3Pb tetrahedra, corners with three equivalent Li(3)Bi4 tetrahedra, corners with three equivalent Mg(1)Bi4 tetrahedra, corners with three equivalent Mg(3)BiPb3 tetrahedra, corners with six equivalent Mg(2)Bi3Pb tetrahedra, edges with three equivalent Li(3)Bi4 tetrahedra, and edges with three equivalent Mg(5)BiPb3 tetrahedra. In the third Mg site, Mg(3) is bonded to three equivalent Pb(1) and one Bi(1) atom to form MgBiPb3 tetrahedra that share  a cornercorner with one Li(2)Bi4 tetrahedra, corners with three equivalent Mg(2)Bi3Pb tetrahedra, corners with three equivalent Mg(4)Bi4 tetrahedra, corners with three equivalent Mg(5)BiPb3 tetrahedra, corners with six equivalent Mg(3)BiPb3 tetrahedra, edges with three equivalent Li(1)Bi3Pb tetrahedra, and edges with three equivalent Mg(5)BiPb3 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form MgBi4 tetrahedra that share  a cornercorner with one Li(3)Bi4 tetrahedra, corners with three equivalent Li(1)Bi3Pb tetrahedra, corners with three equivalent Mg(1)Bi4 tetrahedra, corners with three equivalent Mg(3)BiPb3 tetrahedra, corners with six equivalent Mg(4)Bi4 tetrahedra, edges with three equivalent Li(1)Bi3Pb tetrahedra, and edges with three equivalent Li(2)Bi4 tetrahedra. In the fifth Mg site, Mg(5) is bonded to three equivalent Pb(1) and one Bi(3) atom to form MgBiPb3 tetrahedra that share  a cornercorner with one Mg(1)Bi4 tetrahedra, corners with three equivalent Li(1)Bi3Pb tetrahedra, corners with three equivalent Li(3)Bi4 tetrahedra, corners with three equivalent Mg(3)BiPb3 tetrahedra, corners with six equivalent Mg(5)BiPb3 tetrahedra, edges with three equivalent Mg(2)Bi3Pb tetrahedra, and edges with three equivalent Mg(3)BiPb3 tetrahedra. Pb(1) is bonded in a body-centered cubic geometry to one Li(1), one Mg(2), three equivalent Mg(3), and three equivalent Mg(5) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a body-centered cubic geometry to one Li(2), three equivalent Li(1), one Mg(3), and three equivalent Mg(4) atoms. In the second Bi site, Bi(2) is bonded in a body-centered cubic geometry to one Li(3), three equivalent Li(2), one Mg(4), and three equivalent Mg(1) atoms. In the third Bi site, Bi(3) is bonded in a body-centered cubic geometry to three equivalent Li(3), one Mg(1), one Mg(5), and three equivalent Mg(2) atoms.
Li3Mg5PbBi3 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Pb(1) and three equivalent Bi(1) atoms to form LiBi3Pb tetrahedra that share  a cornercorner with one Mg(2)Bi3Pb tetrahedra, corners with three equivalent Li(2)Bi4 tetrahedra, corners with three equivalent Mg(4)Bi4 tetrahedra, corners with three equivalent Mg(5)BiPb3 tetrahedra, corners with six equivalent Li(1)Bi3Pb tetrahedra, edges with three equivalent Mg(4)Bi4 tetrahedra, and edges with three equivalent Mg(3)BiPb3 tetrahedra. The Li(1)-Pb(1) bond length is 2.95 Å. All Li(1)-Bi(1) bond lengths are 2.99 Å. In the second Li site, Li(2) is bonded to one Bi(1) and three equivalent Bi(2) atoms to form LiBi4 tetrahedra that share  a cornercorner with one Mg(3)BiPb3 tetrahedra, corners with three equivalent Li(1)Bi3Pb tetrahedra, corners with three equivalent Li(3)Bi4 tetrahedra, corners with three equivalent Mg(1)Bi4 tetrahedra, corners with six equivalent Li(2)Bi4 tetrahedra, edges with three equivalent Mg(1)Bi4 tetrahedra, and edges with three equivalent Mg(4)Bi4 tetrahedra. The Li(2)-Bi(1) bond length is 2.94 Å. All Li(2)-Bi(2) bond lengths are 2.99 Å. In the third Li site, Li(3) is bonded to one Bi(2) and three equivalent Bi(3) atoms to form LiBi4 tetrahedra that share  a cornercorner with one Mg(4)Bi4 tetrahedra, corners with three equivalent Li(2)Bi4 tetrahedra, corners with three equivalent Mg(2)Bi3Pb tetrahedra, corners with three equivalent Mg(5)BiPb3 tetrahedra, corners with six equivalent Li(3)Bi4 tetrahedra, edges with three equivalent Mg(2)Bi3Pb tetrahedra, and edges with three equivalent Mg(1)Bi4 tetrahedra. The Li(3)-Bi(2) bond length is 2.94 Å. All Li(3)-Bi(3) bond lengths are 2.98 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Bi(3) and three equivalent Bi(2) atoms to form MgBi4 tetrahedra that share  a cornercorner with one Mg(5)BiPb3 tetrahedra, corners with three equivalent Li(2)Bi4 tetrahedra, corners with three equivalent Mg(2)Bi3Pb tetrahedra, corners with three equivalent Mg(4)Bi4 tetrahedra, corners with six equivalent Mg(1)Bi4 tetrahedra, edges with three equivalent Li(2)Bi4 tetrahedra, and edges with three equivalent Li(3)Bi4 tetrahedra. The Mg(1)-Bi(3) bond length is 2.93 Å. All Mg(1)-Bi(2) bond lengths are 2.98 Å. In the second Mg site, Mg(2) is bonded to one Pb(1) and three equivalent Bi(3) atoms to form MgBi3Pb tetrahedra that share  a cornercorner with one Li(1)Bi3Pb tetrahedra, corners with three equivalent Li(3)Bi4 tetrahedra, corners with three equivalent Mg(1)Bi4 tetrahedra, corners with three equivalent Mg(3)BiPb3 tetrahedra, corners with six equivalent Mg(2)Bi3Pb tetrahedra, edges with three equivalent Li(3)Bi4 tetrahedra, and edges with three equivalent Mg(5)BiPb3 tetrahedra. The Mg(2)-Pb(1) bond length is 2.91 Å. All Mg(2)-Bi(3) bond lengths are 3.01 Å. In the third Mg site, Mg(3) is bonded to three equivalent Pb(1) and one Bi(1) atom to form MgBiPb3 tetrahedra that share  a cornercorner with one Li(2)Bi4 tetrahedra, corners with three equivalent Mg(2)Bi3Pb tetrahedra, corners with three equivalent Mg(4)Bi4 tetrahedra, corners with three equivalent Mg(5)BiPb3 tetrahedra, corners with six equivalent Mg(3)BiPb3 tetrahedra, edges with three equivalent Li(1)Bi3Pb tetrahedra, and edges with three equivalent Mg(5)BiPb3 tetrahedra. All Mg(3)-Pb(1) bond lengths are 2.99 Å. The Mg(3)-Bi(1) bond length is 2.94 Å. In the fourth Mg site, Mg(4) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form MgBi4 tetrahedra that share  a cornercorner with one Li(3)Bi4 tetrahedra, corners with three equivalent Li(1)Bi3Pb tetrahedra, corners with three equivalent Mg(1)Bi4 tetrahedra, corners with three equivalent Mg(3)BiPb3 tetrahedra, corners with six equivalent Mg(4)Bi4 tetrahedra, edges with three equivalent Li(1)Bi3Pb tetrahedra, and edges with three equivalent Li(2)Bi4 tetrahedra. The Mg(4)-Bi(2) bond length is 2.95 Å. All Mg(4)-Bi(1) bond lengths are 2.99 Å. In the fifth Mg site, Mg(5) is bonded to three equivalent Pb(1) and one Bi(3) atom to form MgBiPb3 tetrahedra that share  a cornercorner with one Mg(1)Bi4 tetrahedra, corners with three equivalent Li(1)Bi3Pb tetrahedra, corners with three equivalent Li(3)Bi4 tetrahedra, corners with three equivalent Mg(3)BiPb3 tetrahedra, corners with six equivalent Mg(5)BiPb3 tetrahedra, edges with three equivalent Mg(2)Bi3Pb tetrahedra, and edges with three equivalent Mg(3)BiPb3 tetrahedra. All Mg(5)-Pb(1) bond lengths are 2.98 Å. The Mg(5)-Bi(3) bond length is 2.99 Å. Pb(1) is bonded in a body-centered cubic geometry to one Li(1), one Mg(2), three equivalent Mg(3), and three equivalent Mg(5) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a body-centered cubic geometry to one Li(2), three equivalent Li(1), one Mg(3), and three equivalent Mg(4) atoms. In the second Bi site, Bi(2) is bonded in a body-centered cubic geometry to one Li(3), three equivalent Li(2), one Mg(4), and three equivalent Mg(1) atoms. In the third Bi site, Bi(3) is bonded in a body-centered cubic geometry to three equivalent Li(3), one Mg(1), one Mg(5), and three equivalent Mg(2) atoms.