Materials Data on Ce3Sn6Ru by Materials Project

Abstract

Ce3RuSn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to one Ru and ten Sn atoms. The Ce–Ru bond length is 3.30 Å. There are a spread of Ce–Sn bond distances ranging from 3.21–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ru and ten Sn atoms. Both Ce–Ru bond lengths are 3.54 Å. There are a spread of Ce–Sn bond distances ranging from 3.19–3.75 Å. Ru is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.64 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (2.99 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six Ce, one Ru, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce, one Ru, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Ce and two equivalent Ru atoms.