Materials Data on Ce6In5Pd12 by Materials Project

Abstract

Ce6Pd12In5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to four Ce, two Pd, and three In atoms. Both Pd–Pd bond lengths are 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to three Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a distorted octahedral geometry to six Ce atoms. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. All Pd–In bond lengths are 3.05 Å. In the fifth Pd site, Pd is bonded in a 7-coordinate geometry to four equivalent Ce, two Pd, and three In atoms. Both Pd–Pd bond lengths are 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the seventh Pd site, Pd is bonded in a 7-coordinate geometry to four Ce, two Pd, and three In atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the eighth Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. The Pd–Pd bond length is 2.72 Å. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to three Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. There are three shorter (3.45 Å) and one longer (3.60 Å) In–Ce bond lengths. There are a spread of In–Pd bond distances ranging from 2.92–3.05 Å. In the second In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) In–Ce bond lengths. There are two shorter (2.92 Å) and three longer (2.96 Å) In–Pd bond lengths. In the third In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. Both In–Pd bond lengths are 2.92 Å. In the fifth In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the sixth In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. In the seventh In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms.