Materials Data on LuZn5 by Materials Project

Abstract

LuZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.99–3.26 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.58 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.83 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form ZnLu4Zn8 cuboctahedra that share corners with fourteen ZnLu4Zn8 cuboctahedra, edges with four equivalent ZnLu3Zn9 cuboctahedra, and faces with fourteen ZnLu4Zn8 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Lu and ten Zn atoms. There are two shorter (2.66 Å) and four longer (2.72 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Lu and nine Zn atoms to form distorted ZnLu3Zn9 cuboctahedra that share corners with thirteen ZnLu4Zn8 cuboctahedra, edges with six ZnLu3Zn9 cuboctahedra, and faces with eleven ZnLu4Zn8 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.94 Å) Zn–Zn bond lengths.