Li3(ZnSn2)2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent Sn(2) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to three equivalent Zn(1), three equivalent Sn(2), and four equivalent Sn(1) atoms. Zn(1) is bonded to three equivalent Li(2), one Sn(1), and three equivalent Sn(2) atoms to form distorted edge-sharing ZnLi3Sn4 hexagonal pyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Li(2), one Zn(1), and three equivalent Sn(1) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), three equivalent Zn(1), and one Sn(2) atom.
Li3(ZnSn2)2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to six equivalent Sn(2) atoms. All Li(1)-Sn(2) bond lengths are 2.99 Å. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to three equivalent Zn(1), three equivalent Sn(2), and four equivalent Sn(1) atoms. All Li(2)-Zn(1) bond lengths are 2.78 Å. All Li(2)-Sn(2) bond lengths are 3.10 Å. There is one shorter (3.02 Å) and three longer (3.12 Å) Li(2)-Sn(1) bond lengths. Zn(1) is bonded to three equivalent Li(2), one Sn(1), and three equivalent Sn(2) atoms to form distorted edge-sharing ZnLi3Sn4 hexagonal pyramids. The Zn(1)-Sn(1) bond length is 2.73 Å. All Zn(1)-Sn(2) bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to four equivalent Li(2), one Zn(1), and three equivalent Sn(1) atoms. All Sn(1)-Sn(1) bond lengths are 2.90 Å. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), three equivalent Zn(1), and one Sn(2) atom. The Sn(2)-Sn(2) bond length is 2.95 Å.