Materials Data on Zr21Re25 by Materials Project

Abstract

Zr21Re25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Re atoms. There are a spread of Zr–Zr bond distances ranging from 3.11–3.26 Å. There are a spread of Zr–Re bond distances ranging from 3.05–3.21 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.90 Å) and two longer (2.99 Å) Zr–Re bond lengths. In the third Zr site, Zr is bonded in a 7-coordinate geometry to one Zr and seven Re atoms. There are a spread of Zr–Re bond distances ranging from 2.95–3.09 Å. In the fourth Zr site, Zr is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Zr–Re bond distances ranging from 2.97–3.28 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with thirteen ReZr7Re5 cuboctahedra, edges with five ReZr6Re6 cuboctahedra, and faces with seventeen ReZr7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.62–2.68 Å. In the second Re site, Re is bonded to eight Zr and four Re atoms to form ReZr8Re4 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with fourteen ReZr7Re5 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.72 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent Zr and six Re atoms to form a mixture of edge, face, and corner-sharing ReZr6Re6 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form ReZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr7Re5 cuboctahedra, edges with six equivalent ReZr7Re5 cuboctahedra, and faces with twenty ReZr6Re6 cuboctahedra. In the fifth Re site, Re is bonded to seven Zr and five Re atoms to form a mixture of distorted edge, face, and corner-sharing ReZr7Re5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.68 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with four ReZr6Re6 cuboctahedra, and faces with sixteen ReZr7Re5 cuboctahedra.