Materials Data on Ti6Sn5 by Materials Project

Abstract

Ti6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.10 Å. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti and six Sn atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Ti–Ti bond lengths. There are a spread of Ti–Sn bond distances ranging from 2.84–2.97 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. There are one shorter (2.68 Å) and one longer (3.05 Å) Ti–Ti bond lengths. There are four shorter (2.89 Å) and two longer (3.11 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.87 Å. There are a spread of Ti–Sn bond distances ranging from 2.79–3.01 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six Ti and two equivalent Sn atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Sn–Sn bond lengths.