Materials Data on Ce3Si2Sn3 by Materials Project

Abstract

Ce3Sn3Si2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Sn and six equivalent Si atoms to form face-sharing CeSi6Sn6 cuboctahedra. All Ce–Sn bond lengths are 3.39 Å. All Ce–Si bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Si atoms. There are three shorter (3.18 Å) and three longer (3.27 Å) Ce–Sn bond lengths. All Ce–Si bond lengths are 3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Si atoms. All Sn–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.