Materials Data on Ce3Sn5Au6 by Materials Project

Abstract

Ce3Au6Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.40–3.72 Å. There are two shorter (3.46 Å) and four longer (3.47 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to eight Au and eight Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.22–3.84 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.77 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Ce, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.09 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Ce, four equivalent Au, and four Sn atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to five Ce, one Au, and four Sn atoms. The Au–Au bond length is 2.90 Å. There are a spread of Au–Sn bond distances ranging from 2.67–2.88 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Au, and six Sn atoms. There are four shorter (3.05 Å) and two longer (3.22 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, five Au, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Au, and two equivalent Sn atoms.