Materials Data on LiZn3 by Materials Project

Abstract

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.