Materials Data on TmZn5 by Materials Project

Abstract

TmZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.01–3.28 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 2.59 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tm and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Tm and eight Zn atoms to form ZnTm4Zn8 cuboctahedra that share corners with fourteen ZnTm4Zn8 cuboctahedra, edges with four equivalent ZnTm3Zn9 cuboctahedra, and faces with fourteen ZnTm4Zn8 cuboctahedra. There are two shorter (2.47 Å) and four longer (2.75 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tm and ten Zn atoms. There are two shorter (2.65 Å) and four longer (2.73 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form distorted ZnTm3Zn9 cuboctahedra that share corners with thirteen ZnTm4Zn8 cuboctahedra, edges with six ZnTm3Zn9 cuboctahedra, and faces with eleven ZnTm4Zn8 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.95 Å) Zn–Zn bond lengths.