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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoMgPd by Materials Project

MgHoPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.74 Å) and two longer (2.88 Å) Mg–Pd bond lengths. Ho is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.03 Å) and one longer (3.08 Å) Ho–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCu3Pd2 by Materials Project

NdCu3Pd2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Pd and ten Cu atoms. There are four shorter (3.01 Å) and two longer (3.04 Å) Nd–Pd bond lengths. There are a spread of Nd–Cu bond distances ranging from 3.02–3.27 Å. Pd is bonded to three equivalent Nd, two equivalent Pd, and seven Cu atoms to form a mixture of distorted corner, edge, and face-sharing PdNd3Cu7Pd2 cuboctahedra. There are one shorter (2.70 Å) and one longer (2.75 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.57–3.06 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd, four equivalent Pd, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–3.14 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Nd, six equivalent Pd, and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMgPd by Materials Project

MgSmPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.74 Å) and two longer (2.95 Å) Mg–Pd bond lengths. Sm is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.06 Å) and one longer (3.16 Å) Sm–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Sm atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAl2Pd5 by Materials Project

PuPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Pd atoms to form a mixture of corner and face-sharing PuPd12 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.03 Å) Pu–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Pu atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Pu and four equivalent Al atoms. There are two shorter (2.59 Å) and two longer (2.63 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl2Pd5 by Materials Project

YPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Pd atoms to form a mixture of corner and face-sharing YPd12 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.00 Å) Y–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Y and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SiPd)6 by Materials Project

Sr(PdSi)6 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional and consists of four strontium molecules and one PdSi framework. In the PdSi framework, there are two inequivalent Pd+2.33+ sites. In the first Pd+2.33+ site, Pd+2.33+ is bonded in a 5-coordinate geometry to five Si+2.67- atoms. There are a spread of Pd–Si bond distances ranging from 2.45–2.62 Å. In the second Pd+2.33+ site, Pd+2.33+ is bonded in a 7-coordinate geometry to seven Si+2.67- atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.98 Å. There are two inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 5-coordinate geometry to six Pd+2.33+ atoms. In the second Si+2.67- site, Si+2.67- is bonded in a 4-coordinate geometry to five Pd+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Be15Pd8 by Materials Project

Be15Hf6Pd8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Hf, and four equivalent Pd atoms to form a mixture of distorted corner and face-sharing BeHf4Be4Pd4 cuboctahedra. All Be–Be bond lengths are 2.33 Å. All Be–Hf bond lengths are 2.92 Å. All Be–Pd bond lengths are 2.47 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Be–Pd bond lengths are 2.47 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to six Be, three equivalent Hf, and three equivalent Pd atoms. All Be–Be bond lengths are 2.47 Å. All Be–Hf bond lengths are 2.81 Å. All Be–Pd bond lengths are 2.43 Å. Hf is bonded in a 8-coordinate geometry to eight Be and four equivalent Pd atoms. All Hf–Pd bond lengths are 2.86 Å. Pd is bonded in a 10-coordinate geometry to seven Be and three equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMgPd by Materials Project

MgTmPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.72 Å) and two longer (2.85 Å) Mg–Pd bond lengths. Tm is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.00 Å) and one longer (3.06 Å) Tm–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMgPd by Materials Project

MgNdPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.76 Å) and two longer (2.98 Å) Mg–Pd bond lengths. Nd is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.09 Å) and one longer (3.17 Å) Nd–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Nd atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(SiPd)3 by Materials Project

Zr(PdSi)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to eight equivalent Si4- atoms to form distorted ZrSi8 hexagonal bipyramids that share corners with four equivalent PdSi4 tetrahedra, edges with four equivalent ZrSi8 hexagonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and faces with four equivalent ZrSi8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (2.95 Å) Zr–Si bond lengths. There are two inequivalent Pd+2.67+ sites. In the first Pd+2.67+ site, Pd+2.67+ is bonded to four Si4- atoms to form PdSi4 tetrahedra that share corners with four equivalent ZrSi8 hexagonal bipyramids, corners with two equivalent PdSi4 tetrahedra, and edges with two equivalent ZrSi8 hexagonal bipyramids. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. In the second Pd+2.67+ site, Pd+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.51–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Zr4+, three Pd+2.67+, and one Si4- atom. The Si–Si bond length is 2.36 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Pd+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMgPd by Materials Project

MgTbPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Tb and four Pd atoms. There are two shorter (3.27 Å) and four longer (3.37 Å) Mg–Tb bond lengths. There are two shorter (2.73 Å) and two longer (2.90 Å) Mg–Pd bond lengths. Tb is bonded in a 5-coordinate geometry to six equivalent Mg and five Pd atoms. There are four shorter (3.03 Å) and one longer (3.11 Å) Tb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tb atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3Pd4 by Materials Project

Pd4H3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Pd4H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent H atoms. All Pd–H bond lengths are 1.92 Å. In the second Pd site, Pd is bonded to six H atoms to form a mixture of edge and corner-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.22 Å) Pd–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second H site, H is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMgPd by Materials Project

MgDyPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.72 Å) and two longer (2.90 Å) Mg–Pd bond lengths. Dy is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.03 Å) and one longer (3.12 Å) Dy–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu3Pd2 by Materials Project

UPd2Cu3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Pd and ten Cu atoms. There are four shorter (2.96 Å) and two longer (2.99 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 3.01–3.22 Å. Pd is bonded to three equivalent U, two equivalent Pd, and seven Cu atoms to form a mixture of distorted face, edge, and corner-sharing PdU3Cu7Pd2 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.70 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.55–3.06 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, four equivalent Pd, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.11 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent U, six equivalent Pd, and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Sb2Pd by Materials Project

Ho5PdSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Sb atoms. The Ho–Pd bond length is 2.87 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Sb bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd square pyramids. The Ho–Pd bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd trigonal bipyramids. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Sb atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Ho–Pd bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.56 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H3Pd by Materials Project

Ti2PdH3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight H atoms. There are four shorter (1.94 Å) and four longer (2.08 Å) Ti–H bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.80 Å. All Ti–H bond lengths are 1.90 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. In the second Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.78 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ti atoms to form HTi4 tetrahedra that share corners with four equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with two equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Be15Pd8 by Materials Project

Be15Zr6Pd8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing BeZr4Be4Pd4 cuboctahedra. All Be–Be bond lengths are 2.35 Å. All Be–Zr bond lengths are 2.93 Å. All Be–Pd bond lengths are 2.48 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Be–Pd bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Zr, and three equivalent Pd atoms. All Be–Be bond lengths are 2.45 Å. All Be–Zr bond lengths are 2.85 Å. All Be–Pd bond lengths are 2.43 Å. Zr is bonded in a 8-coordinate geometry to eight Be and four equivalent Pd atoms. All Zr–Pd bond lengths are 2.88 Å. Pd is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Condition-dependent NO x adsorption/desorption over Pd/BEA: A combined microreactor and in situ DRIFTS study

Pd/BEA is chosen as a model passive NO x adsorber (PNA) to elucidate the effect of the feed gas composition on the NO x adsorption/desorption behavior. The Brønsted acid and the partially hydrolyzed framework Al (P-HAl(OH)) sites in HBEA adsorb NO and NO 2 under dry conditions. Moreover, the performance of HBEA is not affected by CO, while CO inhibits nitrate formation and promotes NO adsorption via the Pd(NO)(CO) complexes formation over Pd/BEA. H 2 O inhibits NO adsorption over the Brønsted acid and P-HAl(OH) sites, and ionic Pd is the only active site for NO x adsorption under wet conditions. Furthermore, NO adsorption over hydrated Pd (Pd 2+ (OH)(NO)(H 2 O) 3 ) is weaker than NO adsorption over bare ionic Pd (Z 2 [Pd 2+ (NO)], Z[Pd 2+ (OH)(NO)]). Dehydration of Pd 2+ (OH)(NO)(H 2 O) 3 forms more stable Z[Pd 2+ (OH)(NO)] during desorption. Here, the NO adsorption capacity of Pd/BEA improves in the presence of CO under both dry and wet conditions by forming a stable carbonyl–nitrosyl complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗