Materials Data on MgSn by Materials Project

Abstract

MgSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Sn bond distances ranging from 3.10–3.23 Å. In the second Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted face and corner-sharing MgMg6Sn6 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.19–3.46 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.13–3.17 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.43 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. Both Sn–Sn bond lengths are 3.31 Å.