Materials Data on Y11Sn10 by Materials Project

Abstract

Sn10Y11 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing YSn7 pentagonal bipyramids. There are a spread of Y–Sn bond distances ranging from 3.08–3.47 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 2.94–3.59 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.42–3.84 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.08–3.29 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Y atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Y atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Y and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Y atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Y and two Sn atoms. The Sn–Sn bond length is 2.91 Å.