Materials Data on Zn3Au5 by Materials Project

Abstract

Au5Zn3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are eight inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.71–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.74–2.89 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.82–2.92 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.90 Å. In the sixth Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.93 Å) Au–Zn bond lengths. In the seventh Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.91 Å) Au–Zn bond lengths. In the eighth Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.66–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Au atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Au atoms. In the fifth Zn site, Zn is bonded to eight Au atoms to form distorted corner-sharing ZnAu8 hexagonal bipyramids.