Materials Data on LiZn3 by Materials Project

Abstract

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.