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At least 721 records · Page 40
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DOE OSTI2020

Materials Data on MoPd2Rh by Materials Project

MoRhPd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Rh, and three equivalent Pd atoms to form MoMo6Pd3Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.67 Å. All Mo–Pd bond lengths are 2.78 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd9Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Rh and nine Pd atoms to form PdPd9Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPd3 by Materials Project

Pd3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Pd atoms to form TiPd12 cuboctahedra that share corners with six equivalent TiPd12 cuboctahedra, corners with twelve equivalent PdTi4Pd8 cuboctahedra, edges with eighteen PdTi4Pd8 cuboctahedra, faces with eight TiPd12 cuboctahedra, and faces with twelve PdTi4Pd8 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.78 Å) Ti–Pd bond lengths. In the second Ti site, Ti is bonded to twelve Pd atoms to form TiPd12 cuboctahedra that share corners with twelve equivalent TiPd12 cuboctahedra, edges with twenty-four PdTi4Pd8 cuboctahedra, faces with six equivalent TiPd12 cuboctahedra, and faces with twelve PdTi4Pd8 cuboctahedra. All Ti–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ti and eight Pd atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with twelve equivalent PdTi4Pd8 cuboctahedra, edges with eight TiPd12 cuboctahedra, edges with sixteen PdTi4Pd8 cuboctahedra, faces with four TiPd12 cuboctahedra, and faces with fourteen PdTi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.79 Å. In the second Pd site, Pd is bonded to four Ti and eight Pd atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with four equivalent TiPd12 cuboctahedra, corners with fourteen equivalent PdTi4Pd8 cuboctahedra, edges with six TiPd12 cuboctahedra, edges with twelve PdTi4Pd8 cuboctahedra, faces with four TiPd12 cuboctahedra, and faces with sixteen PdTi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPd2Au by Materials Project

Pd2AuAg crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Pd and three equivalent Au atoms to form PdPd9Au3 cuboctahedra that share corners with six equivalent PdPd9Au3 cuboctahedra, corners with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with twelve PdPd9Au3 cuboctahedra. There are three shorter (2.79 Å) and six longer (2.87 Å) Pd–Pd bond lengths. All Pd–Au bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to nine Pd and three equivalent Ag atoms to form PdAg3Pd9 cuboctahedra that share corners with six equivalent PdAg3Pd9 cuboctahedra, corners with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent AgAg6Pd3Au3 cuboctahedra, and faces with twelve PdPd9Au3 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. All Pd–Ag bond lengths are 2.85 Å. Au is bonded to three equivalent Pd, six equivalent Au, and three equivalent Ag atoms to form distorted AuAg3Pd3Au6 cuboctahedra that share corners with six equivalent PdAg3Pd9 cuboctahedra, corners with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent PdPd9Au3 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with six equivalent AgAg6Pd3Au3 cuboctahedra. All Au–Au bond lengths are 2.87 Å. All Au–Ag bond lengths are 2.94 Å. Ag is bonded to three equivalent Pd, three equivalent Au, and six equivalent Ag atoms to form distorted AgAg6Pd3Au3 cuboctahedra that share corners with six equivalent PdPd9Au3 cuboctahedra, corners with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with six equivalent AuAg3Pd3Au6 cuboctahedra, edges with six equivalent AgAg6Pd3Au3 cuboctahedra, edges with twelve PdPd9Au3 cuboctahedra, faces with six equivalent PdAg3Pd9 cuboctahedra, faces with six equivalent AuAg3Pd3Au6 cuboctahedra, and faces with six equivalent AgAg6Pd3Au3 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elucidating the Role of CO in the NO Storage Mechanism on Pd/SSZ-13 with in Situ DRIFTS

Pd ion exchanged zeolites emerged as promising materials for the adsorption and oxidation of air pollutants. For low-temperature vehicle exhaust, dispersed Pd ions are able to adsorb NO x even in H 2 O-rich exhaust in the presence of carbon monoxide. In order to understand this phenomenon, changes in Pd ligand environment have to be monitored in-situ. Herein, we directly observe the activation of hydrated Pd ion shielded by H 2 O into a carbonyl-nitrosyl complex Pd 2+ (NO)(CO) in SSZ-13 zeolite. The subsequent thermal desorption of ligands on Pd 2+ (NO)(CO) complex proceeds to nitrosyl Pd 2+ rather than to carbonyl Pd 2+ under various conditions. Thus, CO molecules act as additional ligands to provide alternative pathway through Pd 2+ (NO)(CO) complex with lower energy barrier for accelerating NO adsorption on hydrated Pd 2+ ion, which is kinetically limited in the absence of CO. We further demonstrate that hydration of Pd ions in the zeolite is a prerequisite for CO-induced reduction of Pd ions to metallic Pd. The reduction of Pd ions by CO is limited under dry conditions even at a high temperature of 500°C, while water makes it possible at near RT. However, the primary NO adsorption sites are Pd 2+ ions even in gases containing CO and water. These findings clarify additional mechanistic aspects of the passive NO x adsorption (PNA) process and will help extend the NOx adsorption chemistry in zeolite-based adsorbers to practical applications.

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

Materials Data on SnPd2 by Materials Project

Pd2Sn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six equivalent Pd and five equivalent Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.96–3.20 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–3.04 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to eight Pd and five equivalent Sn atoms. Both Pd–Pd bond lengths are 2.92 Å. There are a spread of Pd–Sn bond distances ranging from 2.75–3.00 Å. Sn is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd2 by Materials Project

InPd2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Pd and five equivalent In atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.00 Å. There are a spread of Pd–In bond distances ranging from 2.74–2.98 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and five equivalent In atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–In bond distances ranging from 2.78–2.95 Å. In is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd5I2 by Materials Project

Pd5AlI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Pd5AlI2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Al, and two equivalent I atoms. Both Pd–Pd bond lengths are 2.71 Å. Both Pd–Al bond lengths are 2.71 Å. Both Pd–I bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Al atoms to form PdAl4Pd8 cuboctahedra that share corners with four equivalent PdAl4Pd8 cuboctahedra, faces with four equivalent PdAl4Pd8 cuboctahedra, and faces with four equivalent AlPd12 cuboctahedra. All Pd–Al bond lengths are 2.90 Å. Al is bonded to twelve Pd atoms to form AlPd12 cuboctahedra that share corners with four equivalent AlPd12 cuboctahedra, faces with four equivalent PdAl4Pd8 cuboctahedra, and faces with four equivalent AlPd12 cuboctahedra. I is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–In bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–In bond lengths are 2.85 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with twelve equivalent InPd12 cuboctahedra, edges with twenty-four PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbAsPd5 by Materials Project

Pd5SbAs crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd, two equivalent Sb, and two equivalent As atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Sb bond lengths are 2.97 Å. Both Pd–As bond lengths are 2.46 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to six equivalent Pd and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.73 Å. Sb is bonded to twelve Pd atoms to form SbPd12 cuboctahedra that share edges with six equivalent AsPd6 octahedra and faces with six equivalent SbPd12 cuboctahedra. As is bonded to six equivalent Pd atoms to form AsPd6 octahedra that share corners with six equivalent AsPd6 octahedra and edges with six equivalent SbPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BiPd)2 by Materials Project

Ba(PdBi)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to eight Pd and eight Bi atoms. There are a spread of Ba–Pd bond distances ranging from 3.40–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.70–3.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ba and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.82–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Ba, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.15 Å. There are a spread of Pd–Bi bond distances ranging from 2.78–2.88 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Ba and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BiPd)2 by Materials Project

SrPd2Bi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to eight Pd and nine Bi atoms. There are a spread of Sr–Pd bond distances ranging from 3.29–3.90 Å. There are a spread of Sr–Bi bond distances ranging from 3.63–3.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Sr and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.74–2.86 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.07 Å. There are a spread of Pd–Bi bond distances ranging from 2.77–2.84 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Sr and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd3 by Materials Project

Pd3Tl is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen equivalent PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Tl bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve equivalent PdTl4Pd8 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–Tl bond lengths are 2.90 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra, edges with twenty-four PdTl4Pd8 cuboctahedra, faces with six equivalent TlPd12 cuboctahedra, and faces with twelve PdTl4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se2 by Materials Project

Pd7Se2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Se atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three equivalent Se atoms. There are a spread of Pd–Se bond distances ranging from 2.51–2.90 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted linear geometry to two equivalent Se atoms. Both Pd–Se bond lengths are 2.48 Å. Se is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PPd2 by Materials Project

Ba2Pd2P is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to six Pd and three equivalent P atoms. There are a spread of Ba–Pd bond distances ranging from 3.23–3.67 Å. There are a spread of Ba–P bond distances ranging from 3.27–3.44 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ba, two equivalent Pd, and one P atom. There are one shorter (2.79 Å) and one longer (3.26 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.45 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Ba, two equivalent Pd, and two equivalent P atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Ba and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, corners with eight equivalent InPd12 cuboctahedra, edges with twenty-four PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–In bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–In bond lengths are 2.82 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdAsPd5 by Materials Project

Pd5CdAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with four equivalent PdCd4Pd8 cuboctahedra, faces with four equivalent PdCd4Pd8 cuboctahedra, and faces with four equivalent CdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Cd bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Cd, and two equivalent As atoms. Both Pd–Cd bond lengths are 2.90 Å. Both Pd–As bond lengths are 2.51 Å. Cd is bonded to twelve Pd atoms to form CdPd12 cuboctahedra that share corners with four equivalent CdPd12 cuboctahedra, faces with four equivalent PdCd4Pd8 cuboctahedra, and faces with four equivalent CdPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAsPd5 by Materials Project

Pd5GaAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Ga, and two equivalent As atoms. Both Pd–Pd bond lengths are 2.79 Å. Both Pd–Ga bond lengths are 2.79 Å. Both Pd–As bond lengths are 2.52 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Ga atoms to form PdGa4Pd8 cuboctahedra that share corners with four equivalent PdGa4Pd8 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. All Pd–Ga bond lengths are 2.82 Å. Ga is bonded to twelve Pd atoms to form GaPd12 cuboctahedra that share corners with four equivalent GaPd12 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPPd5 by Materials Project

Pd5SnP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Sn, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–2.91 Å. Both Pd–Sn bond lengths are 2.91 Å. Both Pd–P bond lengths are 2.45 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. All Pd–Sn bond lengths are 2.83 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗