Materials Data on Ce3(InRu)2 by Materials Project

Abstract

Ce3Ru2In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three equivalent Ce, four Ru, and three equivalent In atoms. There are two shorter (3.49 Å) and one longer (3.62 Å) Ce–Ce bond lengths. There are a spread of Ce–Ru bond distances ranging from 2.28–3.19 Å. There are two shorter (3.36 Å) and one longer (3.39 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, one Ru, and five In atoms. The Ce–Ce bond length is 3.67 Å. The Ce–Ru bond length is 2.32 Å. There are one shorter (3.26 Å) and four longer (3.63 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Ce, six Ru, and six In atoms. There are a spread of Ce–Ru bond distances ranging from 3.47–3.70 Å. There are a spread of Ce–In bond distances ranging from 3.24–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to seven Ce and three equivalent In atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ru–In bond lengths. In the second Ru site, Ru is bonded in a 1-coordinate geometry to four Ce and three equivalent In atoms. There are two shorter (2.84 Å) and one longer (2.95 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Ce, three equivalent Ru, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three equivalent Ru, and one In atom.