Materials Data on Ce4Sn25Pd12 by Materials Project

Abstract

Ce4Pd12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to six equivalent Pd and twelve Sn atoms to form distorted CeSn12Pd6 cuboctahedra that share faces with two equivalent SnSn12 cuboctahedra and faces with six equivalent CeSn12Pd6 cuboctahedra. All Ce–Pd bond lengths are 3.38 Å. There are six shorter (3.47 Å) and six longer (3.80 Å) Ce–Sn bond lengths. Pd is bonded in a 8-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve equivalent Sn atoms to form SnSn12 cuboctahedra that share faces with eight equivalent CeSn12Pd6 cuboctahedra. All Sn–Sn bond lengths are 3.46 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce and three equivalent Pd atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Ce, three equivalent Pd, and one Sn atom.