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LiZn is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiZn frameworks. Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.67 Å. Zn is bonded to four equivalent Li atoms to form distorted corner-sharing ZnLi4 tetrahedra.
LiZn3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Zn atoms to form LiZn12 cuboctahedra that share corners with six equivalent LiZn12 cuboctahedra, corners with twelve equivalent ZnLi4Zn8 cuboctahedra, edges with eighteen equivalent ZnLi4Zn8 cuboctahedra, faces with eight equivalent LiZn12 cuboctahedra, and faces with twelve equivalent ZnLi4Zn8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.76 Å) Li–Zn bond lengths. Zn is bonded to four equivalent Li and eight equivalent Zn atoms to form distorted ZnLi4Zn8 cuboctahedra that share corners with four equivalent LiZn12 cuboctahedra, corners with fourteen equivalent ZnLi4Zn8 cuboctahedra, edges with six equivalent LiZn12 cuboctahedra, edges with twelve equivalent ZnLi4Zn8 cuboctahedra, faces with four equivalent LiZn12 cuboctahedra, and faces with sixteen equivalent ZnLi4Zn8 cuboctahedra. There are six shorter (2.74 Å) and two longer (2.78 Å) Zn–Zn bond lengths.
Li3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Zn4 tetrahedra. All Li–Li bond lengths are 2.78 Å. All Li–Zn bond lengths are 2.78 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Zn atoms. All Li–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to fourteen Li atoms.
Li3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Zn atoms to form distorted LiLi8Zn4 cuboctahedra that share corners with twelve equivalent LiLi8Zn4 cuboctahedra, edges with eight equivalent LiLi8Zn4 cuboctahedra, edges with eight equivalent ZnLi12 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with ten equivalent LiLi8Zn4 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.89 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.89 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Zn atoms. All Li–Zn bond lengths are 2.82 Å. Zn is bonded to twelve Li atoms to form ZnLi12 cuboctahedra that share corners with four equivalent ZnLi12 cuboctahedra, edges with eight equivalent ZnLi12 cuboctahedra, edges with sixteen equivalent LiLi8Zn4 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with eight equivalent LiLi8Zn4 cuboctahedra.
Li(Zn)13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional and consists of eight lithium molecules and one Zn framework. In the Zn framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.93 Å.