Materials Data on Zr9Re4B by Materials Project

Abstract

Zr9Re4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to four Re and one B atom. There are a spread of Zr–Re bond distances ranging from 2.99–3.09 Å. The Zr–B bond length is 2.58 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Re and one B atom. Both Zr–Re bond lengths are 2.88 Å. The Zr–B bond length is 3.02 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four Re atoms to form distorted ReZr8Re4 cuboctahedra that share corners with four equivalent ReZr8Re4 cuboctahedra and faces with eight ReZr6Re6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form face-sharing ReZr6Re6 cuboctahedra. B is bonded in a 6-coordinate geometry to nine Zr atoms.