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DOE OSTI2020

Materials Data on Pu3Pd4 by Materials Project

Pu3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pu is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pu–Pd bond distances ranging from 2.90–3.30 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pu atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pu and three equivalent Pd atoms. There are one shorter (2.87 Å) and two longer (3.02 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pd4 by Materials Project

Ce3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.91–3.34 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Ce and three equivalent Pd atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2InPd2 by Materials Project

Zr2Pd2In crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. All Zr–In bond lengths are 3.53 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.03 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.45 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. There are two shorter (3.52 Å) and two longer (3.53 Å) Zr–In bond lengths. In the fifth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the sixth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.92–3.02 Å. There are a spread of Zr–In bond distances ranging from 3.43–3.46 Å. In the seventh Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.08 Å. There are two shorter (3.52 Å) and two longer (3.53 Å) Zr–In bond lengths. In the eighth Zr site, Zr is bonded in a 6-coordinate geometry to six Pd and four In atoms. There are a spread of Zr–Pd bond distances ranging from 2.91–3.07 Å. There are one shorter (3.52 Å) and three longer (3.53 Å) Zr–In bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.92 Å) and one longer (3.20 Å) Pd–Pd bond lengths. There are one shorter (3.15 Å) and one longer (3.16 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.92 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are one shorter (3.15 Å) and one longer (3.16 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.91 Å) and one longer (3.20 Å) Pd–Pd bond lengths. Both Pd–In bond lengths are 3.16 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Pd–In bond lengths. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (2.91 Å) and one longer (3.20 Å) Pd–Pd bond lengths. There are one shorter (3.16 Å) and one longer (3.17 Å) Pd–In bond lengths. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) Pd–In bond lengths. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to six Zr, two Pd, and two In atoms. There are one shorter (3.15 Å) and one longer (3.18 Å) Pd–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the second In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the third In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eight Zr and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A comparative study of silver- and palladium-exchanged zeolites in propylene and nitrogen oxide adsorption and desorption for cold-start applications

Here, silver and palladium ion-exchanged BEA zeolites (Si/Al = 12.5) and silver ion-exchanged ZSM-5 zeolites (Si/Al = 15) were studied for their ability to adsorb and desorb propylene and NO under simulated diesel exhaust conditions. The adsorption experiment results demonstrated the excellent ability of bare BEA zeolites to adsorb propylene, but only a small amount of NO. The presence of H 2 O inhibited the adsorption of both C 3 H 6 and NO. Ion-exchanging BEA zeolites with Ag (1.2 and 5.1 wt.% Ag/BEA) attenuated the inhibiting effect of H 2 O on C 3 H 6 adsorption, while NO storage remained inhibited. Adsorption experiments indicated that C 3 H 6 and NO competed with each other for Pd sites with C 3 H 6 showing stronger adsorption compared to NO, whereas Ag sites preferentially adsorbed C 3 H 6 . DRIFTS data indicated the formation of nitrate, formate and acetate species on Ag and Pd, while C 3 H 6 and NO adsorption was also observed on the zeolite hydroxyl groups in the absence of H 2 O. However, the C 3 H 6 and NO adsorption on the zeolite hydroxyl groups was significantly inhibited in the presence of H 2 O. Additionally, nitrosyl, acrolein and carbonate species were formed over 1.0 wt.% Pd/BEA. The effluent analysis during the temperature-programmed desorption in the DRIFTS reactor revealed that adsorbed C 3 H 6 and NO reacted during the release to form oxidation reaction byproducts. The 1.0 wt.% Pd/BEA zeolite showed the greatest oxidation ability during desorption with the majority of stored C 3 H 6 converted to CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Pd7Se4 by Materials Project

Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.54 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.49–2.89 Å. In the third Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.59–2.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Pd8Se9 by Materials Project

Pd8Hg3Se9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Hg and five Se atoms to form distorted PdHgSe5 octahedra that share a cornercorner with one SeHgPd3 tetrahedra and edges with two equivalent PdHgSe5 octahedra. The Pd–Hg bond length is 2.89 Å. There are four shorter (2.55 Å) and one longer (2.65 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Hg and four Se atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Pd–Hg bond lengths. There are a spread of Pd–Se bond distances ranging from 2.53–2.58 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to one Hg and five Se atoms. The Pd–Hg bond length is 2.76 Å. There are a spread of Pd–Se bond distances ranging from 2.53–3.04 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to four Pd and one Se atom. The Hg–Se bond length is 2.65 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded to four Pd atoms to form distorted SePd4 trigonal pyramids that share corners with three equivalent SeHgPd3 tetrahedra, corners with three equivalent SePd4 trigonal pyramids, and edges with two equivalent SePd4 trigonal pyramids. In the fourth Se site, Se is bonded to three Pd and one Hg atom to form SeHgPd3 tetrahedra that share a cornercorner with one PdHgSe5 octahedra and corners with six equivalent SePd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Pd5 by Materials Project

Al3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.89 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.69 Å) and two longer (2.72 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.53–2.81 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn2Pd3 by Materials Project

NaPd3Sn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six Pd atoms. All Na–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Sn atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.74 Å. Sn is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pd15 by Materials Project

Pd15P2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two Pd and one P atom. There are one shorter (2.69 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.29 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to three Pd and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.76–2.99 Å. The Pd–P bond length is 2.28 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. The Pd–Pd bond length is 2.76 Å. In the fourth Pd site, Pd is bonded in a cuboctahedral geometry to twelve Pd atoms. P is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(P3Pd10)2 by Materials Project

Er3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing ErP6Pd12 cuboctahedra. All Er–Pd bond lengths are 2.99 Å. All Er–P bond lengths are 3.23 Å. In the second Er site, Er is bonded to sixteen Pd atoms to form distorted ErPd16 tetrahedra that share edges with six equivalent ErPd16 tetrahedra and faces with four equivalent ErP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Er–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Er, nine Pd, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.04 Å. Both Pd–P bond lengths are 2.39 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Er, six equivalent Pd, and three equivalent P atoms. All Pd–P bond lengths are 2.50 Å. P is bonded in a 9-coordinate geometry to one Er and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(P3Pd10)2 by Materials Project

La3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Pd atoms to form distorted LaPd16 tetrahedra that share edges with six equivalent LaPd16 tetrahedra and faces with four equivalent LaP6Pd12 cuboctahedra. There are four shorter (2.93 Å) and twelve longer (3.39 Å) La–Pd bond lengths. In the second La site, La is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing LaP6Pd12 cuboctahedra. All La–Pd bond lengths are 3.05 Å. All La–P bond lengths are 3.28 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one La, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.09 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three La, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (3.05 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to one La and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(P3Pd10)2 by Materials Project

Dy3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to sixteen Pd atoms to form distorted DyPd16 tetrahedra that share edges with six equivalent DyPd16 tetrahedra and faces with four equivalent DyP6Pd12 cuboctahedra. There are four shorter (2.85 Å) and twelve longer (3.35 Å) Dy–Pd bond lengths. In the second Dy site, Dy is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing DyP6Pd12 cuboctahedra. All Dy–Pd bond lengths are 3.00 Å. All Dy–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Dy, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Dy, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.00 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Dy and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(P3Pd10)2 by Materials Project

Sm3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to sixteen Pd atoms to form distorted SmPd16 tetrahedra that share edges with six equivalent SmPd16 tetrahedra and faces with four equivalent SmP6Pd12 cuboctahedra. There are four shorter (2.90 Å) and twelve longer (3.36 Å) Sm–Pd bond lengths. In the second Sm site, Sm is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing SmP6Pd12 cuboctahedra. All Sm–Pd bond lengths are 3.03 Å. All Sm–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Sm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Sm, nine Pd, and two equivalent P atoms. There are one shorter (2.67 Å) and four longer (3.03 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Sm and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(P3Pd10)2 by Materials Project

Yb3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to sixteen Pd atoms to form distorted YbPd16 tetrahedra that share edges with six equivalent YbPd16 tetrahedra and faces with four equivalent YbP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.34 Å) Yb–Pd bond lengths. In the second Yb site, Yb is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing YbP6Pd12 cuboctahedra. All Yb–Pd bond lengths are 2.99 Å. All Yb–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Yb, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.04 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Yb, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (2.99 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to one Yb and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3(P3Pd10)2 by Materials Project

Tb3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to sixteen Pd atoms to form distorted TbPd16 tetrahedra that share edges with six equivalent TbPd16 tetrahedra and faces with four equivalent TbP6Pd12 cuboctahedra. There are four shorter (2.87 Å) and twelve longer (3.36 Å) Tb–Pd bond lengths. In the second Tb site, Tb is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing TbP6Pd12 cuboctahedra. All Tb–Pd bond lengths are 3.01 Å. All Tb–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Tb, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Tb, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Tb and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(P3Pd10)2 by Materials Project

Nd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdP6Pd12 cuboctahedra. There are four shorter (2.92 Å) and twelve longer (3.37 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing NdP6Pd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. All Nd–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Nd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.08 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Nd, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.04 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Nd and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(P3Pd10)2 by Materials Project

Lu3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to sixteen Pd atoms to form distorted LuPd16 tetrahedra that share edges with six equivalent LuPd16 tetrahedra and faces with four equivalent LuPd12 cuboctahedra. There are four shorter (2.82 Å) and twelve longer (3.34 Å) Lu–Pd bond lengths. In the second Lu site, Lu is bonded to twelve equivalent Pd atoms to form distorted face-sharing LuPd12 cuboctahedra. All Lu–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Lu, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.03 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Lu, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.98 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(P3Pd10)2 by Materials Project

Pr3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to sixteen Pd atoms to form distorted PrPd16 tetrahedra that share edges with six equivalent PrPd16 tetrahedra and faces with four equivalent PrP6Pd12 cuboctahedra. There are four shorter (2.94 Å) and twelve longer (3.38 Å) Pr–Pd bond lengths. In the second Pr site, Pr is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing PrP6Pd12 cuboctahedra. All Pr–Pd bond lengths are 3.05 Å. All Pr–P bond lengths are 3.25 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Pr and three equivalent P atoms. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Pr, one Pd, and two equivalent P atoms. The Pd–Pd bond length is 2.67 Å. Both Pd–P bond lengths are 2.42 Å. P is bonded in a 9-coordinate geometry to one Pr and eight Pd atoms.

36 MATERIALS SCIENCE↗