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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr4Pd2O by Materials Project

Zr4Pd2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent O atoms. Both Zr–Pd bond lengths are 2.86 Å. Both Zr–O bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Zr–Pd bond lengths are 2.77 Å. Pd is bonded in a 9-coordinate geometry to six Zr atoms. O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Pd2 by Materials Project

Pd2In3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to five equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPd5 by Materials Project

Pd5Ba crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Pd atoms. There are six shorter (3.24 Å) and twelve longer (3.57 Å) Ba–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ba and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdBa4Pd8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ba and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3P3Pd4 by Materials Project

Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.22 Å. There are two shorter (2.73 Å) and two longer (2.84 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.95–3.07 Å. There are two shorter (2.71 Å) and three longer (2.81 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Zr–P bond distances ranging from 2.73–2.76 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr, three Pd, and three P atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with five PdZr6P4Pd2 cuboctahedra, edges with four PdZr6P3Pd3 cuboctahedra, and faces with eight PdZr6P3Pd3 cuboctahedra. There are two shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.61 Å. In the third Pd site, Pd is bonded to five Zr, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdZr5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.50–2.55 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, five Pd, and three P atoms. All Pd–P bond lengths are 2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Zr and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPd(CN)6 by Materials Project

PdCd(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd2+ is bonded in an octahedral geometry to six equivalent C+2.33+ atoms. All Pd–C bond lengths are 2.02 Å. Cd2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.34 Å. C+2.33+ is bonded in a linear geometry to one Pd2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(PPd)6 by Materials Project

Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H3Pd by Materials Project

K3PdH3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Pd and five H atoms. The K–Pd bond length is 3.18 Å. There are a spread of K–H bond distances ranging from 2.72–2.85 Å. In the second K site, K is bonded to one Pd and four H atoms to form distorted KH4Pd trigonal bipyramids that share corners with two equivalent PdK4H2 octahedra and a cornercorner with one KH4Pd trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. The K–Pd bond length is 3.10 Å. There are two shorter (2.66 Å) and two longer (2.70 Å) K–H bond lengths. In the third K site, K is bonded in a 5-coordinate geometry to one Pd and four H atoms. The K–Pd bond length is 3.47 Å. There are a spread of K–H bond distances ranging from 2.75–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.69 Å. In the second Pd site, Pd is bonded to four K and two equivalent H atoms to form PdK4H2 octahedra that share corners with ten HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. Both Pd–H bond lengths are 1.69 Å. In the third Pd site, Pd is bonded to four equivalent K and two equivalent H atoms to form PdK4H2 octahedra that share corners with eight equivalent HK6 octahedra, corners with two equivalent KH4Pd trigonal bipyramids, and edges with two equivalent HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 83–85°. Both Pd–H bond lengths are 1.68 Å. There are four inequivalent H sites. In the first H site, H is bonded to five K and one Pd atom to form HK5Pd octahedra that share a cornercorner with one PdK4H2 octahedra, corners with five HK5Pd octahedra, edges with two equivalent PdK4H2 octahedra, and faces with two equivalent HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent K and one Pd atom. In the third H site, H is bonded in a distorted trigonal planar geometry to two K and one Pd atom. In the fourth H site, H is bonded to six K atoms to form HK6 octahedra that share corners with six PdK4H2 octahedra, corners with eight HK5Pd octahedra, and a faceface with one HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 18–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3P4Pd7 by Materials Project

Er3Pd7P4 crystallizes in the monoclinic C2/m 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 ten Pd and six P atoms. There are a spread of Er–Pd bond distances ranging from 3.23–3.47 Å. There are two shorter (2.95 Å) and four longer (2.98 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Er–Pd bond distances ranging from 2.96–3.19 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Er–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Er, five Pd, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.81–3.06 Å. There are two shorter (2.50 Å) and one longer (2.65 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four Er, five Pd, and three P atoms to form a mixture of distorted face, edge, and corner-sharing PdEr4P3Pd5 cuboctahedra. There are one shorter (2.79 Å) and two longer (2.91 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.47 Å. In the third Pd site, Pd is bonded to four equivalent Er, six Pd, and two equivalent P atoms to form distorted face-sharing PdEr4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.45 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Er, three Pd, and four P atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.44–2.57 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Er and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Er and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4In21Pd10 by Materials Project

Ce4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.39 Å) and two longer (3.48 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.18–3.94 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.34 Å) and two longer (3.44 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.94 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.69–2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.91 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.84 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.75–3.23 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.87 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to two Ce and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Ce and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Ce and five Pd atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three Ce and four Pd atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to one Ce and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Ce and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Ce and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pd atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three equivalent Ce and four Pd atoms. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Calculation of the critical cooling rate for amorphous Pd/77.5/Si/16.5/Cu/6/

The viscosity of the molten alloy Pd(77.5)Si(16.5)Cu(6) has been determined from 744 to 1000 C using an oscillating cup viscometer. Using these data (together with other pertinent physical data available for this alloy) in existing crystallization theory indicates that it could be made amorphous at cooling rates as low as 5-10 K/sec. This analysis assumes strictly homogeneous nucleation. Containerless solidification will be one good testing ground for the results of this analysis.

Steinberg, J.↗
DOE OSTI2023

Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni II , Pd II and Pt II tetrathiolate bridges

Reaction of the nitrosylated-iron metallodithiolate ligand, paramagnetic (NO)Fe(N 2 S 2 ), with [M(CH 3 CN) n ][BF 4 ] 2 salts (M = Ni II , Pd II , and Pt II ; n = 4 or 6) affords di-radical tri-metallic complexes in a stairstep type arrangement ([FeMFe] 2+ , M = Ni, Pd, and Pt), with the central group 10 metal held in a MS 4 square plane. These isostructural compounds have nearly identical ν(NO) stretching values, isomer shifts, and electrochemical properties, but vary in their magnetic properties. Despite the intramolecular Fe∙∙∙Fe distances of ca. 6 Å, antiferromagnetic coupling is observed between {Fe(NO)} 7 units as established by magnetic susceptibility, EPR, and DFT studies. The superexchange interaction through the thiolate sulfur and central metal atoms is on the order of Ni II < Pd II $\ll$ Pt II with exchange coupling constants (J) of -3, -23, and -124 cm -1 , consistent with increased covalency of the M–S bonds (3d < 4d < 5d). This trend is reproduced by DFT calculations with molecular orbital analysis providing insight into the origin of the enhancement in the exchange interaction. Specifically, the magnitude of the exchange interaction correlates surprisingly well with the energy difference between the HOMO and HOMO-1 orbitals of the triplet states, which is reflected in the central metal's contribution to these orbitals. These results demonstrate the ability of sulfur-dense metallodithiolate ligands to engender strong magnetic communication by virtue of their enhanced covalency and polarizability.

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

Materials Data on Sr15Pd5O24 by Materials Project

Sr15Pd5O24 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.76 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.48 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.49 Å) Sr–O bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. There are three inequivalent Pd+3.60+ sites. In the first Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.05–2.08 Å. In the second Pd+3.60+ site, Pd+3.60+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.09 Å) Pd–O bond lengths. In the third Pd+3.60+ site, Pd+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.39 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form distorted OSr5Pd octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr4Pd2 octahedra, edges with four OSr5Pd octahedra, and faces with five OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Pd+3.60+ atoms to form distorted OSr4Pd2 octahedra that share corners with fifteen OSr5Pd octahedra, edges with four OSr5Pd octahedra, and faces with five OSr4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Pd+3.60+ atom to form a mixture of distorted face, edge, and corner-sharing OSr5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(SnPd)5 by Materials Project

Nd3(PdSn)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.11–3.31 Å. There are a spread of Nd–Sn bond distances ranging from 3.28–3.49 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to seven Pd and eight Sn atoms. There are a spread of Nd–Pd bond distances ranging from 2.92–3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.32–3.60 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to six Pd and four Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.09–3.29 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Nd–Sn bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.90–3.06 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.81 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.82 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.71–2.87 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, one Pd, and five Sn atoms. The Pd–Pd bond length is 2.91 Å. There are a spread of Pd–Sn bond distances ranging from 2.72–3.01 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Nd, three Pd, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Nd, four Pd, and one Sn atom. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd, six Pd, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Pd atoms. In the sixth Sn site, Sn is bonded to four equivalent Nd, four equivalent Pd, and four Sn atoms to form distorted face-sharing SnNd4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm10Pd21 by Materials Project

Sm10Pd21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.80–3.11 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.19 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.80–3.10 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.21 Å. In the fifth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.15 Å. In the sixth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.16 Å. In the seventh Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.16 Å. In the eighth Sm site, Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.83–3.04 Å. In the ninth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.91–3.07 Å. In the tenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.50 Å. In the eleventh Sm site, Sm is bonded in a distorted q6 geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.03 Å. In the twelfth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.07 Å. In the thirteenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.86–3.53 Å. In the fourteenth Sm site, Sm is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.20 Å. In the fifteenth Sm site, Sm is bonded in a 9-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.86–3.52 Å. In the sixteenth Sm site, Sm is bonded in a distorted q6 geometry to ten Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.92–3.03 Å. In the seventeenth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.87–3.49 Å. In the eighteenth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.89–3.18 Å. In the nineteenth Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.88–3.19 Å. In the twentieth Sm site, Sm is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.83–3.05 Å. There are forty-two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.74–3.11 Å. In the second Pd site, Pd is bonded to five Sm and two Pd atoms to form distorted PdSm5Pd2 trigonal bipyramids that share a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd2 trigonal bipyramids, and a faceface with one PdSm5Pd6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are one shorter (3.00 Å) and one longer (3.01 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. In the fourth Pd site, Pd is bonded to six Sm and two Pd atoms to form distorted PdSm6Pd2 octahedra that share corners with two equivalent PdSm6Pd2 octahedra, corners with four PdSm5Pd2 trigonal bipyramids, edges with two PdSm5Pd7 cuboctahedra, and faces with two PdSm5Pd7 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are one shorter (3.04 Å) and one longer (3.06 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms. In the sixth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and two Pd atoms. Both Pd–Pd bond lengths are 2.85 Å. In the seventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. In the eighth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.19 Å. In the ninth Pd site, Pd is bonded in a 6-coordinate geometry to six Sm and two Pd atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pd–Pd bond lengths. In the tenth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.98 Å. In the eleventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.97–3.18 Å. In the twelfth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.09 Å. In the thirteenth Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with four PdSm5Pd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Pd–Pd bond distances ranging from 2.93–3.17 Å. In the fourteenth Pd site, Pd is bonded to five Sm and two Pd atoms to form distorted PdSm5Pd2 trigonal bipyramids that share a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd2 trigonal bipyramids, and a faceface with one PdSm5Pd6 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. Both Pd–Pd bond lengths are 2.99 Å. In the fifteenth Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with five PdSm5Pd6 trigonal bipyramids. There are a spread of Pd–Pd bond distances ranging from 2.95–3.11 Å. In the sixteenth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, an edgeedge with one PdSm6Pd2 octahedra, faces with three PdSm5Pd7 cuboctahedra, and a faceface with one PdSm6Pd2 octahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. In the seventeenth Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are one shorter (3.05 Å) and one longer (3.10 Å) Pd–Pd bond lengths. In the eighteenth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. In the nineteenth Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and two Pd atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Pd–Pd bond lengths. In the twentieth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, an edgeedge with one PdSm6Pd2 octahedra, faces with three PdSm5Pd7 cuboctahedra, and a faceface with one PdSm6Pd2 octahedra. There are one shorter (2.92 Å) and one longer (3.00 Å) Pd–Pd bond lengths. In the twenty-first Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.00 Å. In the twenty-second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and two Pd atoms. The Pd–Pd bond length is 2.91 Å. In the twenty-third Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with four PdSm5Pd6 trigonal bipyramids. There are a spread of Pd–Pd bond distances ranging from 2.93–3.16 Å. In the twenty-fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. In the twenty-fifth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, and faces with three PdSm5Pd7 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–2.97 Å. In the twenty-sixth Pd site, Pd is bonded in a distorted square co-planar geometry to four Sm atoms. In the twenty-seventh Pd site, Pd is bonded in a 5-coordinate geometry to five Sm atoms. In the twenty-eighth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.93 Å. In the twenty-ninth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. The Pd–Pd bond length is 2.94 Å. In the thirtieth Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. There are a spread of Pd–Pd bond distances ranging from 2.74–3.11 Å. In the thirty-first Pd site, Pd is bonded to five Sm and six Pd atoms to form distorted PdSm5Pd6 trigonal bipyramids that share corners with two PdSm5Pd7 cuboctahedra, a cornercorner with one PdSm6Pd2 octahedra, corners with two equivalent PdSm5Pd6 trigonal bipyramids, and faces with five PdSm5Pd6 trigonal bipyramids. The corner-sharing octahedral tilt angles are 32°. The Pd–Pd bond length is 2.98 Å. In the thirty-second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Pd atoms. The Pd–Pd bond length is 2.94 Å. In the thirty-third Pd site, Pd is bonded in a 5-coordinate geometry to five Sm and four Pd atoms. The Pd–Pd bond length is 2.85 Å. In the thirty-fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. The Pd–Pd bond length is 2.91 Å. In the thirty-fifth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Sm and two Pd atoms. In the thirty-sixth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms. In the thirty-seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Sm and six Pd atoms. In the thirty-eighth Pd site, Pd is bonded to five Sm and seven Pd atoms to form distorted PdSm5Pd7 cuboctahedra that share corners with two equivalent PdSm5Pd7 cuboctahedra, corners with two PdSm5Pd6 trigonal bipyramids, edges with two equivalent PdSm5Pd7 cuboctahedra, and faces with three PdSm5Pd7 cuboctahedra. In the thirty-ninth Pd site, Pd is bonded in a distorted square co-planar geometry to four Sm atoms. In the fortieth Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. There are one shorter (2.87 Å) and one longer (2.98 Å) Pd–Pd bond lengths. In the forty-first Pd site, Pd is bonded in a 12-coordinate geometry to five Sm and seven Pd atoms. In the forty-second Pd site, Pd is bonded in a 12-coordinate geometry to five Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Ir8(PdO11)3 by Materials Project

Ba14Pd3Ir8O33 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.40 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.37 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. All Ir–O bond lengths are 2.05 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Ir–O bond lengths. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ir–O bond lengths. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Ir–O bond lengths. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ir–O bond lengths. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Ir–O bond lengths. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ir–O bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Pd–O bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with eight OBa4IrPd octahedra, edges with two equivalent OBa4Ir2 octahedra, and faces with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with six OBa4Ir2 octahedra, edges with two OBa4IrPd octahedra, and faces with four OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with seven OBa4Ir2 octahedra, edges with two OBa4Ir2 octahedra, and faces with four OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2PdPt by Materials Project

PtPdBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to two equivalent Pd and six equivalent Bi atoms. Both Pt–Pd bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.87 Å. Pd is bonded in a distorted body-centered cubic geometry to two equivalent Pt and six equivalent Bi atoms. All Pd–Bi bond lengths are 2.91 Å. Bi is bonded in a 6-coordinate geometry to three equivalent Pt and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Volcano‐like Activity Trends in Au@Pd Catalysts: The Role of Pd Loading and Nanoparticle Size

The addition of palladium (Pd) to preformed gold nanoparticles (Au NPs) enables the formation of core‐shell structures with enhanced catalytic performance in oxidation reactions. However, predicting the precise palladium content required to achieve maximum catalytic activity remains difficult based on current understanding. Herein, Pd was systematically introduced onto titania‐supported Au NPs (2, 6, and 10 nm) to evaluate their performance in benzyl alcohol oxidation. A volcano‐like trend in catalytic activity was observed, where activity increased with Pd addition, peaked, and then declined. The Pd loading required for maximum activity depended on Au NP size: ≈40 at% Pd/Au for 2.6 nm, ≈20 at% Pd/Au for 6.4 nm, and ≈12.5 at% Pd/Au for 10.6 nm. For Au NPs > 6 nm, peak activity aligned with monolayer Pd coverage, while for smaller NPs (2–3 nm), optimal Pd content was below monolayer predictions. X‐ray absorption spectroscopy revealed a core‐shell structure at low Pd content, but higher Pd loadings led to Pd diffusion into the Au core. This structural transformation likely caused activity decline, indicating that AuPd alloying negatively impacts catalysis. These results highlight that core‐shell Au@Pd catalysts outperform AuPd alloys and provide crucial insights for designing highly active bimetallic catalysts.

X-ray absorption spectroscopy↗