Materials Data on ErZn5 by Materials Project

Abstract

ErZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.30 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 2.61 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.87 Å. In the third Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form ZnEr4Zn8 cuboctahedra that share corners with fourteen ZnEr4Zn8 cuboctahedra, edges with four equivalent ZnEr3Zn9 cuboctahedra, and faces with fourteen ZnEr4Zn8 cuboctahedra. There are two shorter (2.49 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 Er and ten Zn atoms. There are two shorter (2.63 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Er and nine Zn atoms to form distorted ZnEr3Zn9 cuboctahedra that share corners with thirteen ZnEr4Zn8 cuboctahedra, edges with six ZnEr3Zn9 cuboctahedra, and faces with eleven ZnEr4Zn8 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.98 Å) Zn–Zn bond lengths.