Materials Data on Ce3Sb5Pd6 by Materials Project

Abstract

Ce3Pd6Sb5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.67 Å. There are four shorter (3.29 Å) and two longer (3.32 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.27 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. There are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. Both Pd–Pd bond lengths are 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.74 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Pd–Sb bond lengths. In the ninth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the eleventh Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.80 Å. In the twelfth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. There are ten inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the eighth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the ninth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the tenth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.