Materials Data on YZn5 by Materials Project

Abstract

YZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to fourteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.31 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 Y and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.84 Å. In the third Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form ZnY4Zn8 cuboctahedra that share corners with fourteen ZnY4Zn8 cuboctahedra, edges with four equivalent ZnY3Zn9 cuboctahedra, and faces with fourteen ZnY4Zn8 cuboctahedra. There are two shorter (2.49 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and ten Zn atoms. There are two shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Y and nine Zn atoms to form distorted ZnY3Zn9 cuboctahedra that share corners with thirteen ZnY4Zn8 cuboctahedra, edges with six ZnY3Zn9 cuboctahedra, and faces with eleven ZnY4Zn8 cuboctahedra. There are one shorter (2.87 Å) and two longer (2.97 Å) Zn–Zn bond lengths.