Materials Data on Zr2Be17 by Materials Project

Abstract

Be17Zr2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Zr atom. There are a spread of Be–Be bond distances ranging from 2.12–2.40 Å. The Be–Zr bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Zr atoms to form distorted BeZr2Be10 cuboctahedra that share corners with fourteen BeZr2Be10 cuboctahedra, edges with six equivalent BeZr3Be9 cuboctahedra, and faces with ten BeZr2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.18 Å) Be–Be bond lengths. Both Be–Zr bond lengths are 2.87 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Zr atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.36 Å. Both Be–Zr bond lengths are 2.70 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing BeZr3Be9 cuboctahedra. Both Be–Be bond lengths are 2.17 Å. There are a spread of Be–Zr bond distances ranging from 2.74–2.86 Å. Zr is bonded in a 1-coordinate geometry to nineteen Be atoms.