Materials Data on Ce3Sn7 by Materials Project

Abstract

Ce3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.24–3.56 Å. In the second Ce site, Ce is bonded to twelve Sn atoms to form a mixture of corner and face-sharing CeSn12 cuboctahedra. There are a spread of Ce–Sn bond distances ranging from 3.26–3.36 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms.