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At least 199 records · Page 11
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DOE OSTI2020

Materials Data on Ca5(GePd)6 by Materials Project

Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlPd2 by Materials Project

CePd2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 3.05–3.35 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.25 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Ce and three equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.68 Å. Al is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlPd2 by Materials Project

PrPd2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Al atoms. There are a spread of Pr–Pd bond distances ranging from 3.08–3.36 Å. There are two shorter (3.18 Å) and one longer (3.22 Å) Pr–Al bond lengths. Pd is bonded in a 12-coordinate geometry to four equivalent Pr and three equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.67 Å. Al is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAlPd2 by Materials Project

NdPd2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Al atoms. There are a spread of Nd–Pd bond distances ranging from 3.08–3.35 Å. There are a spread of Nd–Al bond distances ranging from 3.16–3.20 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nd and three equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. Al is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Interconversion between Agglomerated Palladium Domains and Mononuclear Pd(II) Cations in Chabazite Zeolites

Palladium-exchanged zeolites are candidate materials for passive NO x adsorption in automotive exhaust aftertreatment, where mononuclear Pd cations behave as precursors to the purported NO x adsorption sites. Yet, the structures of zeolite lattice binding sites capable of stabilizing mononuclear Pd 2+ ions, and the mechanisms that interconvert agglomerated PdO and Pd domains into mononuclear Pd 2+ ions during Pd redispersion treatments, remain incompletely understood. In this work, we use a suite of spectroscopic methods and quantitative site titration techniques to characterize mononuclear and agglomerated Pd species on zeolites with varying material properties and treatment history. Aqueous-phase methods to introduce Pd onto NH 4 -form zeolites initially form mononuclear [Pd(NH 3 ) 4 ] 2+ complexes, but subsequent thermal treatments (573–723 K; air) lead to in situ formation of H 2 that first reduces Pd 2+ to metallic Pd domains, which are then oxidized by air to PdO domains. Progressive treatment of Pd-zeolites in air to higher temperatures (723–1023 K) converts larger fractions of agglomerated PdO to mononuclear Pd 2+ , as quantified by H 2 temperature programmed reduction, because higher temperature treatments facilitate Pd redispersion toward deeper locations within chabazite (CHA) crystallites, which is corroborated by complementary titrimetric and spectroscopic data. Pd-CHA zeolites synthesized with similar bulk Pd and framework Al content, but varying framework Al arrangement, provide evidence that six-membered rings (6-MR) hosting paired Al sites (Al–O–(Si–O) x –Al, x = 1, 2) stabilize Pd 2+ ions and that otherwise isolated Al sites can stabilize [PdOH] + species, identifiable by an IR OH stretch at 3660 cm –1 . These findings clarify the underlying chemical processes and gas environments that cause Pd agglomeration in zeolites and their subsequent redispersion to mononuclear Pd 2+ ions, which prefer binding at 6-MR paired Al sites in CHA, and indicate that higher temperature air treatments lead to more uniform Pd spatial distributions throughout zeolite crystallites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge6Pd by Materials Project

Yb2PdGe6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Yb is bonded to two equivalent Pd and ten Ge atoms to form a mixture of distorted corner, edge, and face-sharing YbGe10Pd2 cuboctahedra. There are one shorter (3.13 Å) and one longer (3.14 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.06–3.41 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.57 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Yb and two Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb, one Pd, and two Ge atoms. The Ge–Ge bond length is 2.49 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CdPd2 by Materials Project

Ce2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.91 Å) and four longer (3.07 Å) Ce–Pd bond lengths. All Ce–Cd bond lengths are 3.47 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.89 Å. Both Pd–Cd bond lengths are 3.07 Å. Cd is bonded to eight equivalent Ce and four equivalent Pd atoms to form a mixture of face and corner-sharing CdCe8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Pd2 by Materials Project

Dy3Pd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.98 Å) and four longer (3.06 Å) Dy–Pd bond lengths. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent Pd atoms. All Dy–Pd bond lengths are 3.05 Å. Pd is bonded in a 8-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Pd2 by Materials Project

Ho3Pd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.97 Å) and four longer (3.05 Å) Ho–Pd bond lengths. In the second Ho site, Ho is bonded in a square co-planar geometry to four equivalent Pd atoms. All Ho–Pd bond lengths are 3.03 Å. Pd is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Pd2 by Materials Project

Er3Pd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.96 Å) and four longer (3.04 Å) Er–Pd bond lengths. In the second Er site, Er is bonded in a square co-planar geometry to four equivalent Pd atoms. All Er–Pd bond lengths are 3.01 Å. Pd is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2InPd2 by Materials Project

Er2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.84 Å) and four longer (2.98 Å) Er–Pd bond lengths. All Er–In bond lengths are 3.39 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Er, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.79 Å. Both Pd–In bond lengths are 3.03 Å. In is bonded to eight equivalent Er and four equivalent Pd atoms to form a mixture of face and corner-sharing InEr8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2InPd2 by Materials Project

Lu2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.95 Å) Lu–Pd bond lengths. All Lu–In bond lengths are 3.37 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Lu, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.79 Å. Both Pd–In bond lengths are 3.01 Å. In is bonded to eight equivalent Lu and four equivalent Pd atoms to form a mixture of corner and face-sharing InLu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CdPd2 by Materials Project

Pr2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.97 Å) and four longer (3.12 Å) Pr–Pd bond lengths. All Pr–Cd bond lengths are 3.52 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pr, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.83 Å. Both Pd–Cd bond lengths are 3.10 Å. Cd is bonded to eight equivalent Pr and four equivalent Pd atoms to form a mixture of face and corner-sharing CdPr8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2CdPd2 by Materials Project

Sm2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.92 Å) and four longer (3.06 Å) Sm–Pd bond lengths. All Sm–Cd bond lengths are 3.47 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Sm, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Cd bond lengths are 3.06 Å. Cd is bonded to eight equivalent Sm and four equivalent Pd atoms to form a mixture of face and corner-sharing CdSm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CdPd2 by Materials Project

Dy2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.87 Å) and four longer (3.00 Å) Dy–Pd bond lengths. All Dy–Cd bond lengths are 3.42 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Dy, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.82 Å. Both Pd–Cd bond lengths are 3.03 Å. Cd is bonded to eight equivalent Dy and four equivalent Pd atoms to form a mixture of face and corner-sharing CdDy8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2InPd2 by Materials Project

Pu2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.84 Å) and four longer (2.99 Å) Pu–Pd bond lengths. All Pu–In bond lengths are 3.41 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pu, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.88 Å. Both Pd–In bond lengths are 3.01 Å. In is bonded to eight equivalent Pu and four equivalent Pd atoms to form a mixture of face and corner-sharing InPu8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InPd2 by Materials Project

Ce2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (3.07 Å) Ce–Pd bond lengths. All Ce–In bond lengths are 3.46 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.86 Å. Both Pd–In bond lengths are 3.07 Å. In is bonded to eight equivalent Ce and four equivalent Pd atoms to form a mixture of corner and face-sharing InCe8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2InPd2 by Materials Project

Sm2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.07 Å) Sm–Pd bond lengths. All Sm–In bond lengths are 3.46 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Sm, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–In bond lengths are 3.08 Å. In is bonded to eight equivalent Sm and four equivalent Pd atoms to form a mixture of face and corner-sharing InSm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗