Materials Data on Ti2Co3Sn2 by Materials Project

Abstract

Ti2Co3Sn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to seven Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.56–2.63 Å. There are three shorter (2.99 Å) and three longer (3.11 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Ti–Co bond distances ranging from 2.57–2.65 Å. There are three shorter (2.92 Å) and three longer (2.97 Å) Ti–Sn bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.63 Å) and three longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are three shorter (2.55 Å) and one longer (2.58 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to four Ti and four Sn atoms. All Co–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and seven Co atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Ti and five Co atoms.