Materials Data on MgSn5 by Materials Project

Abstract

MgSn5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Sn atoms. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Sn bond distances ranging from 3.27–3.44 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form a mixture of distorted face and corner-sharing SnMg3Sn9 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.28–3.41 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and one Sn atom.