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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Ce–Pd bond lengths are 3.02 Å. In the second Ce site, Ce is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Ce–Pd bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce and three equivalent Si atoms to form a mixture of edge and corner-sharing PdCeSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded in a tetrahedral geometry to four Pd atoms. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight Pd atoms. All Ce–Pd bond lengths are 2.69 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three equivalent Si atoms. All Pd–Si bond lengths are 2.72 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two Si atoms. Both Pd–Si bond lengths are 2.37 Å. In the sixth Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to two Ce and three Si atoms. All Pd–Si bond lengths are 2.72 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.62–3.18 Å. The Ce–Si bond length is 3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.81–3.10 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.63–3.17 Å. The Ce–Si bond length is 3.42 Å. There are twenty inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.72 Å. In the seventh Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Pd–Si bond lengths. In the eighth Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. Both Pd–Si bond lengths are 2.43 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the twelfth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Pd–Si bond lengths. In the thirteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. In the fourteenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the fifteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the seventeenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the eighteenth Pd site, Pd is bonded in a 4-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the nineteenth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.47 Å) Pd–Si bond lengths. In the twentieth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗