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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 alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to fourteen Zn atoms. There are eight shorter (2.66 Å) and six longer (3.07 Å) Li–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Li and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnLi4Zn4 tetrahedra. All Zn–Zn bond lengths are 2.66 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Zn atoms.
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.
Li3Zn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Zn atoms to form distorted LiLi8Zn4 cuboctahedra that share corners with four equivalent ZnLi12 cuboctahedra, corners with fourteen equivalent LiLi8Zn4 cuboctahedra, edges with six equivalent ZnLi12 cuboctahedra, edges with twelve equivalent LiLi8Zn4 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Zn4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.79–2.98 Å. There are two shorter (2.84 Å) and two longer (2.89 Å) Li–Zn bond lengths. Zn is bonded to twelve equivalent Li atoms to form ZnLi12 cuboctahedra that share corners with six equivalent ZnLi12 cuboctahedra, corners with twelve equivalent LiLi8Zn4 cuboctahedra, edges with eighteen equivalent LiLi8Zn4 cuboctahedra, faces with eight equivalent ZnLi12 cuboctahedra, and faces with twelve equivalent LiLi8Zn4 cuboctahedra.
LiZn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zn atoms to form distorted LiZn6 cuboctahedra that share corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent LiZn6 cuboctahedra, and faces with two equivalent ZnZn12 cuboctahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Li–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with twelve equivalent LiZn6 cuboctahedra, corners with eighteen ZnZn12 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent LiZn6 cuboctahedra, and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.80 Å. In the second Zn site, Zn is bonded to three equivalent Li and three equivalent Zn atoms to form distorted ZnLi3Zn3 cuboctahedra that share corners with eighteen ZnZn12 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, and faces with two equivalent ZnLi3Zn3 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.