Materials Data on Mg4Sn6Pt5 by Materials Project

Abstract

Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Pt and six Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Mg–Pt bond lengths. There are three shorter (3.15 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are one shorter (2.75 Å) and three longer (2.77 Å) Mg–Pt bond lengths. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.78 Å) Mg–Pt bond lengths. There are three shorter (3.20 Å) and three longer (3.21 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to four Pt and six Sn atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra, corners with three equivalent SnPt4 tetrahedra, and faces with nine MgSn6Pt4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Mg–Pt bond lengths. All Mg–Sn bond lengths are 3.16 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to three equivalent Mg and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.78 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to one Mg and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.87 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.70 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the fifth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.77 Å) Pt–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the sixth Sn site, Sn is bonded to four Pt atoms to form SnPt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra and corners with six equivalent SnPt4 tetrahedra.