DOI: 10.17188/1283714
title: Materials Data on Y13Sn31Pd40 by Materials Project

description: Y13Pd40Sn31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to ten Pd and seven Sn atoms. There are a spread of Y–Pd bond distances ranging from 3.11–3.48 Å. There are a spread of Y–Sn bond distances ranging from 3.10–3.51 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to nine Pd and six Sn atoms. There are a spread of Y–Pd bond distances ranging from 3.16–3.32 Å. There are two shorter (3.17 Å) and four longer (3.29 Å) Y–Sn bond lengths. In the third Y site, Y is bonded in a 9-coordinate geometry to eight Pd and five Sn atoms. There are a spread of Y–Pd bond distances ranging from 3.10–3.39 Å. There are a spread of Y–Sn bond distances ranging from 3.15–3.35 Å. In the fourth Y site, Y is bonded in a hexagonal planar geometry to six equivalent Pd atoms. All Y–Pd bond lengths are 3.08 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to three Y, three Pd, and five Sn atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.82–3.14 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three Y and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.66–2.78 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Y, two equivalent Pd, and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.75–2.83 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.76–2.90 Å. In the sixth Pd site, Pd is bonded in a 12-coordinate geometry to three Y, one Pd, and five Sn atoms. The Pd–Pd bond length is 2.96 Å. There are a spread of Pd–Sn bond distances ranging from 2.79–2.89 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to three Y, three Pd, and six Sn atoms. The Pd–Pd bond length is 2.87 Å. There are a spread of Pd–Sn bond distances ranging from 2.80–3.11 Å. In the eighth Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Y and four Sn atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) Pd–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Y, six Pd, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Pd atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Y and seven Pd atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to three Y and six Pd atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to three Y and six Pd atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Y and eight Pd atoms.