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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

HCOOH Decomposition on Sub-Nanometer Pd 6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles

The catalytic properties of a hexagonal boron nitride- (h-BN) supported Pd 6 sub-nanometer cluster in the context of formic acid (HCOOH) decomposition were studied by means of periodic Density Functional Theory (DFT) calculations. The effect of support defectivity – boron (h-B v N) and nitrogen (h-BN v ) monovacancies – on the competition between the formate (HCOO)- and carboxyl (COOH)-mediated decomposition pathways was analyzed. Defects are responsible for charge-transfer leading to a positively or negatively charged cluster, and open new reactive channels in which vacancy-mediated dehydrogenation pathways can occur. Pd 6 cluster reconstructions, induced by the adsorption of reaction intermediates and by the presence of monovacancies in the support, greatly stabilize the formation of CO from COOH, which could drastically decrease the selectivity towards hydrogen production. Here, a simplified descriptor-based analysis, based on selected thermochemical quantities calculated on charged cluster models, suggests that Pd 6 sub-nanometer clusters supported on pristine h-BN and h-BN v can be more selective than Pd 6 supported on defective h-B v N towards HCOOH dehydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magnetic transition behavior in epitaxial Fe 47 Rh 47 Pd 6 films

The properties of Fe–Rh–Pd epitaxial thin films grown on MgO(001) were studied as a function of growth temperature. Films grown above 400°C exhibit a first-order antiferromagnetic to ferromagnetic magnetic phase transition with a transition temperature that decreases as the growth temperature is increased. The chemical order parameter computed from the ratio of intensities of the (001) and (002) diffraction peaks is nearly independent of the growth temperature, while the lattice constants change slightly. A comparison of our structural, magnetic, and electrical transport results with first-principle-based calculations as well as literature results indicates that the transition temperature of Fe–Rh-based alloy films depends sensitively on the lattice parameters and is of electronic origin. The transition temperature and its width can be tuned over a wide range by controlling the crystal structure via growth conditions or postdeposition annealing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(NO)6 by Materials Project

PdN4(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight azanide;palladium molecules and sixteen nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structures and Magnetic Properties of K 2 Pd 4 U 6 S 17 , K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 Synthesized Using the Boron–Chalcogen Mixture Method

A series of A 2 M 4 U 6 S 17 (A = Alkali metal, M = Pd or Pt) compounds, specifically K 2 Pd 4 U 6 S 17 , K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 , were synthesized using the combined Boron-Chalcogen Mixture (BCM) and molten flux crystal growth methods. The formation of the Rb- and Cs- containing analogues resulted from the in-situ alkali polysulfide flux formation formed from the alkali carbonates. The successful synthesis of single crystals of the title compounds allowed for their structural characterization by single crystal X-ray diffraction. The structure determination revealed disorder of the alkali cations in Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 , while the potassium cations in K 2 Pd 4 U 6 S 17 and K 2 Pt 4 U 6 S 17 were fully ordered. Here, magnetic measurements were performed on samples of K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 that contained small amounts of paramagnetic β-US 2 and diamagnetic PtS. Antiferromagnetic order is observed at T N = 9.1 K for K 2 Pt 4 U 6 S 17 . No long-range magnetic order was observed for Rb 2 Pt 4 U 6 S 17 and Cs 2 Pt 4 U 6 S 17 . Uranium moments of 2.5, 2.6, and 2.6 μB were measured for K 2 Pt 4 U 6 S 17 , Rb 2 Pt 4 U 6 S 17 , and Cs 2 Pt 4 U 6 S 17 , respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The [M 6 (S 2 C 2 Ph 2 ) 6 ] (M = Ni, Pd, Pt) Series: Multielectron Reservoirs That Sustain Ligand-Based Oxidations and Metal-Based Reductions

A complete [M 6 (S 2 C 2 R 2 ) 6 ] series (M = Ni (1), Pd (2), Pt (3); R = Ph), the rarest variety among homoleptic dithiolene transition-metal compounds, has been prepared by reaction between [M(S 2 C 2 Ph 2 ) 2 ] and a M 0 source. The platinum member of this set is the first of its type. Diffraction-quality crystals, grown with high reproducibility by evaporation from PhNO 2 solutions, reveal fully reduced [Ph 2 C 2 S 2 ] 2– dianions and an octahedral M 6 core that is reduced to C 2 symmetry by the fusion of a mononuclear D 2h [M(S 2 C 2 Ph 2 ) 2 ] fragment upon a C 4 -symmetric base. The [Ni 6 (S 2 C 2 Ph 2 ) 2 ] 1– monoanion, prepared by Cp* 2 Co reduction, shows only modest structural differences from its neutral counterpart. In CH 2 Cl 2 , 1 and 2 can undergo two reductions and an oxidation, while 3 sustains two reductions and two oxidations. In benzonitrile, 1 sustains three reversible oxidations at potentials that are shifted appreciably to less positive values. The cathodic processes are shown by density functional theory (DFT) calculations to involve an MO largely of metal–sulfur composition that has contributions throughout the C 4 -symmetric pentametallic base of the assembly, while the oxidations are largely ligand-based and confined to the monometallic [M(S 2 C 2 Ph 2 ) 2 ] cap. The absorption spectra are marked by multiple overlapping bands that produce a continuous, tapering absorption profile of unresolved shoulders and swells.

Ligands↗
DOE OSTI2020

Synthesis, Redox, and Spectroscopic Properties of Pd(II) 10,10-Dimethylisocorrole Complexes Prepared via Bromination of Dimethylbiladiene Oligotetrapyrroles

Two brominated 10,10-dimethylisocorrole (10-DMIC) derivatives containing Pd(II) centers have been prepared and characterized. These compounds were prepared via bromination of 10,10-dimethylbiladiene-based oligotetrapyrroles. Bromination of free base 10,10-dimethylbiladiene (DMBil1) followed by metalation with Pd(OAc) 2 , as well as bromination of the corresponding Pd(II) dimethylbiladiene complex (Pd[DMBil1]) provide routes to Pd(II) hexabromo-10,10-dimethyl-5,15-bis(pentafluorophenyl)-isocorrole (Pd[10-DMIC-Br 6 ]) and Pd(II) octabromo-10,10-dimethyl-5,15-bis(pentafluorophenyl)-isocorrole (Pd[10-DMIC-Br 8 ]). The solid-state structures of the two brominated isocorrole complexes are presented, as is that for a new decabrominated dimethylbiladiene derivative (DMBil-Br 10 ). The electronic and spectroscopic properties of the brominated biladiene and isocorrole derivatives were probed using a combination of voltammetric methods and steady-state UV–vis absorption and emission experiments. Data obtained from these experiments allow the properties of the brominated biladiene and isocorrole derivatives to be compared to previously studied biladiene derivatives (i.e., DMBil1 and Pd[DMBil1]). CV and DPV experiments demonstrate that Pd[10-DMIC-Br 6 ] and Pd[10-DMIC-Br 8 ] support well-behaved multielectron redox chemistry, similar to that which has been observed for other nonaromatic tetrapyrroles containing sp 3 -hybridized meso-carbons. Here, spectroscopic experiments reveal that bromination of the dimethylbiladiene core shifts this system’s UV–vis absorption profile to lower energy and that the dimethylisocorrole complexes support panchromatic absorption profiles that extend across the UV–vis and into the near-IR region. Photosensitization experiments demonstrate that unlike previously studied Pd(II) biladiene constructs, DMBil-Br 10 , Pd[10-DMIC-Br 6 ], and Pd[10-DMIC-Br 8 ] support limited triplet excited state chemistry with O 2 , indicating that the novel nonaromatic tetrapyrrole derivatives described in this work may be best suited for applications other than singlet oxygen sensitization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Hyperfine Splitting and Nuclear Spin Polarization in NdPd 5 Al 2 and Nd 3 Pd 20 Ge 6

Here the hyperfine splitting of Nd nuclei in NdPd 5 Al 2 was studied by means of high-resolution neutron spectroscopy. We observed inelastic peaks at ℏω = ±3 µeV and T = 0.3 K, originating from the hyperfine splitting in the magnetically ordered phase owing to the hyperfine interactions between Nd nuclei (I = 7/2) and the 4f electrons with the Γ 6 ground state composed of mainly |±9/2$\rangle$. At very low temperatures, the nuclear spin of Nd is polarized with an increasing occupation probability of low energy levels and contributes to the enhancement of the antiferromagnetic Bragg intensities; the elastic non-spin-flip channel is dominant. As an application of this phenomenon, we determined the Nd moment and hyperfine splitting from the temperature dependence of an antiferromagnetic Bragg intensity for Nd 3 Pd 20 Ge 6 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamic behavior of molecular Pd-acetate trimers and dimers in heterogeneous vinyl acetate synthesis

Vinyl acetate monomer (VAM) is a crucial intermediate in the production of various polymers. While molecular Pd-acetate trimers and dimers, such as Pd 3 (OAc) 6 and K 2 Pd 2 (OAc) 6 , are known to form on potassium acetate (KOAc)-promoted PdAu catalysts during heterogeneous VAM synthesis, their mechanistic role remains unclear. Here, we study the dynamics of different Pd-acetate species by utilizing in situ and operando crystallographic and spectroscopic characterizations combined with computational modeling on monometallic Pd model catalysts. The promoter-free catalyst expectedly shows low catalytic activity and VAM selectivity, corresponding to the complete reduction of Pdn(OAc) 2n species to form Pd 0 and PdC x nanoparticles. Conversely, noticeable quantities of K n Pd 2 (OAc) n+4 species remain on the KOAc-promoted catalyst, leading to smaller nanoparticle formation with 10 times the activity and double the selectivity for VAM. This study reveals that molecular Pd-acetate trimers and dimers are significant indicators of catalytic performance and highlights their structurally dynamic nature in heterogeneous vinyl acetate chemistry.

Jacobs, Hunter P. [Rice Univ., Houston, TX (United↗
DOE OSTI2020

Materials Data on Sn13Pd20 by Materials Project

Pd20Sn13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.99 Å. In the second Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–3.00 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.95 Å. In the third Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.80–2.96 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.96 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.68–2.97 Å. In the sixth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.08 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.98 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.95 Å. In the eighth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.98 Å. In the ninth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.67–2.90 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–3.29 Å. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–3.37 Å. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.82–3.38 Å. In the thirteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.88 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.77–2.92 Å. In the fourteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–2.96 Å. In the fifteenth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are one shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.85 Å. In the sixteenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.93 Å. In the seventeenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.94 Å. In the eighteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.77–2.88 Å. In the nineteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.92 Å. In the twentieth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Sn bond distances ranging from 2.83–2.96 Å. In the twenty-first Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Sn bond distances ranging from 2.80–2.99 Å. In the twenty-second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 3.19–3.25 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to nine Pd atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the thirteenth Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn9Pd13 by Materials Project

Pd13Sn9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.05 Å. There are a spread of Pd–Sn bond distances ranging from 2.79–2.90 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.06 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.94 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–2.93 Å. In the fourth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–2.99 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.06 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.93 Å. In the sixth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. Both Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–3.00 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.90 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.80–3.33 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2010

Highly Siderophile Elements as Tracers for the Subcontinental Mantle Evolution Beneath the Southwestern USA: The San Carlos and Kilbourne Hole Peridotite Xenoliths Revisited

Peridotite xenoliths from San Carlos, Arizona, and Kilbourne Hole, New Mexico, have been studied since the 1970 s to give insights into melting and metasomatism in the subcontinental mantle beneath the southwestern USA. More recently, the highly siderophile elements (HSE; Os, Ir, Ru, Rh, Pt, Pd, and Re) and the included Re-Os isotope system have been established as powerful tools for the study of mantle processes because of their range in compatibility during mantle melting and their siderophile and chalcophile geochemical behavior. Model aluminachron Re-Os ages for San Carlos and Kilbourne Hole, as well as for the nearby Dish Hill and Vulcan's Throne sites, give consistent depletion ages of around 2.2 Ga. This age can be interpreted as a single large scale mantle melting event linked to crustal formation and continental growth under the southwestern USA. Highly siderophile elements, however, may be added to depleted peridotites via melt-rock interaction, especially the more incompatible and hence mobile Pt, Pd, and Re. This may result in overprinting of the signature of melt extraction, thus abating the usefulness of Re-Os mantle extraction model ages. A comprehensive characterization of the suite of mantle xenoliths from the SW USA in terms of HSE concentrations is thus necessary to re-assess the Re-Os system for dating purposes. San Carlos peridotites are depleted to moderately fertile, as indicated by their bulk Al2O3 contents between 0.66 wt% and 3.13 wt%. Bulk Os-187/Os-188 in San Carlos peridotites range from 0.1206 to 0.1357. In contrast, Kilbourne Hole peridotites tend to be more fertile with Al2O3 between 2.11 and 3.78 wt%, excluding one extremely depleted sample with 0.30 wt% Al2O3, and have Os-187/Os-188 between 0.1156 and 0.1272, typical for mantle peridotites. No large fractionation between the more compatible HSE Os, Ir, and Ru are observed. The more incompatible HSE Re, Pd, and to a minor extent, Pt, however, are depleted in a number of samples by factors of up to 4 for Pt, 6 for Pd, and 20 for Re, compared to primitive mantle estimates. This is in agreement with previous studies from the same locales, which demonstrated the presence of different populations of mantle xenoliths having undergone various degrees of melt extraction. The depletion of the more incompatible elements (Re, Pd, and Pt) also suggests that the HSE budgets of the SW USA peridotites were primarily established by extraction of basaltic melt, and reflect only minor influence from later episodes of metasomatism. Model Re-Os ages obtained from San Carlos and Kilbourne Hole xenoliths may thus reflect ages of crustal formation and mantle depletion in the SW USA region.

vanAcken, D.↗
DOE OSTI2020

Materials Data on Rb2Ag4Pd3(NO2)12 by Materials Project

(RbAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one RbAg2(NO2)6 framework. In the RbAg2(NO2)6 framework, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.36 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.52 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.61 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.50+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ag+1.50+, and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag4Pd3(NO2)12 by Materials Project

(KAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.47 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.00 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag+1.50+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, two Ag+1.50+, and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd13Pb9 by Materials Project

Pd13Pb9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–2.99 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.28 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–3.02 Å. In the fourth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.76–3.00 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–2.99 Å. In the sixth Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.13 Å. In the seventh Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.11 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Pd13Pb6 by Materials Project

Pd13Ag3Pb6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, two Ag, and four Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.96–3.14 Å. Both Pd–Ag bond lengths are 2.84 Å. There are a spread of Pd–Pb bond distances ranging from 2.78–2.92 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd, two Ag, and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.11 Å. There are one shorter (2.84 Å) and one longer (3.31 Å) Pd–Ag bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.80–3.28 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, three Ag, and three Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.16 Å. There are a spread of Pd–Ag bond distances ranging from 2.75–2.89 Å. There are a spread of Pd–Pb bond distances ranging from 2.73–2.88 Å. In the fourth Pd site, Pd is bonded to six Pd, two equivalent Ag, and four Pb atoms to form distorted PdAg2Pd6Pb4 cuboctahedra that share corners with two equivalent PdAg2Pd6Pb4 cuboctahedra and faces with four equivalent PdAgPd6Pb5 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.92 Å. There are two shorter (2.94 Å) and two longer (3.00 Å) Pd–Pb bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) Pd–Pb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd, one Ag, and five Pb atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Pd–Pd bond lengths. The Pd–Ag bond length is 2.81 Å. There are a spread of Pd–Pb bond distances ranging from 2.82–3.06 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.75 Å) and two longer (2.86 Å) Pd–Pb bond lengths. In the eighth Pd site, Pd is bonded to six Pd, one Ag, and five Pb atoms to form distorted PdAgPd6Pb5 cuboctahedra that share a cornercorner with one PdAgPd6Pb5 cuboctahedra and faces with four PdAg2Pd6Pb4 cuboctahedra. The Pd–Ag bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.89–3.04 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ag site, Ag is bonded in a 7-coordinate geometry to eight Pd atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 11-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3Pb2 by Materials Project

Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd5 by Materials Project

Pd5Bi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.83 Å. All Pd–Bi bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Pd and six Bi atoms. The Pd–Pd bond length is 2.89 Å. There are three shorter (2.85 Å) and three longer (2.95 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six equivalent Pd atoms. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSbPd2 by Materials Project

Pd2BiSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to two equivalent Pd, three equivalent Bi, and three equivalent Sb atoms. There are one shorter (2.79 Å) and one longer (2.96 Å) Pd–Pd bond lengths. All Pd–Bi bond lengths are 2.85 Å. All Pd–Sb bond lengths are 2.80 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. Sb is bonded in a 6-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗