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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Decoding Active Sites for Highly Efficient Semihydrogenation of Acetylene in Palladium–Copper Nanoalloys

Accurately decoding the three-dimensional atomic structure of surface active sites is essential yet challenging for a rational catalyst design. Here, we used comprehensive techniques combining the pair distribution function and reverse Monte Carlo simulation to reveal the surficial distribution of Pd active sites and adjacent coordination environment in palladium-copper nanoalloys. After the fine-tuning of the atomic arrangement, excellent catalytic performance with 98% ethylene selectivity at complete acetylene conversion was obtained in the Pd 34 Cu 66 nanocatalysts, outperforming most of the reported advanced catalysts. Further, t he quantitative deciphering shows a large number of active sites with a Pd-Pd coordination number of 3 distributed on the surface of Pd 34 Cu 66 nanoalloys, which play a decisive role in highly efficient semihydrogenation. This finding not only opens the way for guiding the precise design of bimetal nanocatalysts from atomic-level insight but also provides a method to resolve the spatial structure of active sites.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ligand-coordinated Ir single-atom catalysts stabilized on oxide supports for ethylene hydrogenation and their evolution under a reductive atmosphere

In this work, we present a novel series of oxide-supported Ir-ligand single-atom catalysts (SACs) for ethylene hydrogenation. The SACs were created by a metal–ligand self-assembly strategy developed by our group, using one of two ligands, either 1,10-phenanthroline-5,6-dione (PDO) or 3,6-Di-2-pyridyl-1,2,4,5-tetrazine (DPTZ), on powder supports of either CeO 2 or MgO. Characterization by XAS, XPS, and CO adsorption proved that Ir exist principally as highly uniform, cationic single-atoms. Ir SACs show significantly higher durability and metal utilization efficiency than Ir nanoparticle (NP) catalysts during ethylene hydrogenation at 100 °C, as well as excellent stability, as no Ir aggregates were detected after >10 h reaction. The activity can be tuned by ligand and support effects: PDO and CeO 2 are superior to DPTZ and MgO, respectively. This tunability is attributed to differences in H 2 activation capability, which results from differences in support reducibility, electron density on Ir, and, potentially, the local coordination environment of Ir. The Ir SACs lose H 2 activation activity either under inert gas or under H 2 . Through XPS and in situ XAS studies, we attributed the former to the reversible loss of Ir hydride, which is the active species for H 2 activation, and the latter to irreversible over-hydrogenation and loss of Ir–O/N coordination. This work presents a new type of Ir hydrogenation SACs that are more durable, efficient, and tunable than supported Ir NPs, while more stable than homogeneous Ir complexes. It also offers fundamental understanding regarding ligand and support effects, as well as the evolution of Ir single-atoms under H 2 , instructing future design of stable, effective hydrogenation SACs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Alkali-Metal Interlocking of 2D V 4 O 10 Sheets Defines Discretized Interlayer Shear Relationships

Low-dimensional materials manifest structural anisotropy, quantum confinement, and tightly bound excitonic states, which make them attractive building blocks that can be assembled within three-dimensional laterally stitched heterostructures, stacked van der Waals solids, and complex moiré superlattices. Ion intercalation in the galleries between layered materials provides a means of modifying interlayer separation and coupling, but it is also known to drive the shearing of the layers. In this article, we explore the distinct ligand coordination environments afforded by vanadyl oxygens of singular [V 4 O 10 ] sheets and examine how the size, polarizability, and stoichiometry of Group I cations sandwiched between such layers determine the interlocking of the sheets in stacked structures. Based on the topochemical insertion of alkali-metal ions into the layered λ-V 2 O 5 , we identify seven types of guest ion coordination sites discretized into four distinct regimes of interlayer shear in units of half octahedral widths. The coordination preferences of intercalated cations govern how they interlock 2D [V 4 O 10 ] sheets and engender specific shear conformations. We present evidence that static and dynamic disorder in guest ion arrangement modulate the magnetic structure of the intercalated compounds based on electrostatic polarization, localization of charge and spin density, and lattice distortion. The results illustrate the use of topochemical ion insertion to modulate stacking relationships and magnetic transition characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Single-Atomic Site Catalyst Enhanced Lateral Flow Immunoassay for Point-of-Care Detection of Herbicide

Point-of-care (POC) detection of herbicides is of great importance due to their impact on the environment and potential risks to human health. Here, we design a single-atomic site catalyst (SASC) with excellent peroxidase-like (POD-like) catalytic activity, which enhances the detection performance of corresponding lateral flow immunoassay (LFIA). The iron single-atomic site catalyst (Fe-SASC) is synthesized from hemin-doped ZIF-8, creating active sites that mimic the Fe active center coordination environment of natural enzyme and their functions. Due to its atomically dispersed iron active sites that result in maximum utilization of active metal atoms, the Fe-SASC exhibits superior POD-like activity, which has great potential to replace its natural counterparts. Also, the catalytic mechanism of Fe-SASC is systematically investigated. Utilizing its outstanding catalytic activity, the Fe-SASC is used as label to construct LFIA (Fe-SASC-LFIA) for herbicide detection. The 2,4-dichlorophenoxyacetic acid (2,4-D) is selected as a target here, since it is a commonly used herbicide as well as a biomarker for herbicide exposure evaluation. A linear detection range of 1-250 ng/mL with a low limit of detection (LOD) of 0.82 ng/mL has been achieved. Meanwhile, excellent specificity and selectivity towards 2,4-D have been obtained. The outstanding detection performance of the Fe-SASC-LFIA has also been demonstrated in the detection of human urine samples, indicating the practicability of this POC detection platform for analyzing the 2,4-D exposure level of a person. We believe this proposed Fe-SASC-LFIA has potential as a portable, rapid, and high-sensitive POC detection strategy for pesticide exposure evaluation.

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

Multiscale investigations of europium(III) complexation with tetra- n -octyl diglycolamide confined in porous solid supports

The microscopic, short-range coordination environments and mesoscopic, long-range structures of Eu 3+ contacted with tetra-n-octyl diglycolamide (TODGA) confined on ordered mesoporous carbon (OMC) nanoparticles and Amberchrom CG 71 resin were probed using Eu L 3 -edge extended X ray absorption fine structure (EXAFS) as well as small-angle and wide-angle X ray scattering, SAXS and WAXS, respectively. A homoleptic Eu(TODGA) 3 3+ coordination complex typical of liquid-liquid extraction (LLE) chemistry is present under low Eu 3+ loading conditions on both solid supports. Deviations from this traditional structure motif appear at hyperstoichiometric Eu 3+ loadings, above the 1:3 Eu 3+ to TODGA mole ratio. Microcrystalline-like domains with multinuclear Eu speciation are templated by use of these high Eu 3+ loading conditions with the functionalized OMC materials, highlighting a major departure of liquid-solid extraction chromatography (EXC) from the coordination chemistry of LLE. No such long-range spatial coherence was observed for analogous polyacrylic resin materials. Furthermore, these results demonstrate both the similarities and differences between multiscale structures in LLE and EXC, underscoring the opportunities for improved separation techniques based on solid supports with long-range spatial coherence (e.g., OMC systems) and without it (e.g., resin materials). Since crystallization was the first approach to adjacent lanthanide separations, the prospect of templating microcrystalline TODGA-lanthanide complexes that are otherwise not prone to crystallization by use of OMC nanoparticles represents a new entry to addressing long-standing issues in purification by liquid-solid phase separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Revealing Structural Evolution of Single Atom Catalysts during Electrochemical CO 2 Reduction by in Situ X-ray Absorption Spectroscopy

Investigating the structural variation of single-atom catalysts (SACs) is crucial to reveal the reaction mechanism under working conditions. Different in situ techniques, especially X-ray absorption spectroscopy (XAS), have been reported to study the structural changes in active sites. However, a systematic study of the relationship between the coordination environment and the catalytic ability of different kinds of SACs is still lacking. Herein, we established isolated transition metal atoms (Fe, Co, Ni, Cu) on N-doped carbon (M-N-C) and employed them in electrocatalytic CO 2 reduction reaction (CO 2 RR). Significantly, Ni-N-C exhibits the highest selectivity (similar to 97.9%) toward CO at -0.8 V vs RHE. In situ XAS characterization discloses the coordination number dependent catalytic performance. Further, the decreased average coordination number of Ni in Ni-N-C at the voltage point with maximum Faradaic efficiency was observed. Density functional theory further provides the possible mechanism of CO 2 -to-CO over the undercoordinated Ni-N-C structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Identifying the speciation of salt-based actinides in the presence of contaminants [Slides]

Molten salt reactors (MSR) present advantages over light water reactors, such as higher safety and energy efficiency, convenient waste processing, and the ability to use more abundant thorium instead of uranium as the fuel source. However, due to the high temperatures associated with these reactors the reactor container corrosion product can have a high influence on the molten salt system, and they are considered as a part of the fuel salt system. It is essential to have a comprehensive understanding of the chemical reactions that are occurring in the molten salt in the presence of contaminants such as nickel, manganese, chromium chlorides and oxides. Because they can change the local structure of these salts and the local structures of these salts govern the thermophysical properties of the molten salts, which would determine the safety and operational parameters of the reactor. This study is focused on identifying f-element materials speciation resulting from reaction with corrosion/degradation products in a molten salt environment to understand the flow of MSR. In this work, f-element chlorides are mixed with alkali and alkali earth metals and corrosion products such as transition metal chlorides are introduced systematically, inside a glovebox. Then these are heated to around 700 ? and slowly cooled to room temperature. Afterwards, these are analyzed using different characterization techniques such as powder X-ray diffraction, UV-vis and Raman spectroscopy and solid-state NMR. The initial work was conducted with lanthanide chlorides as a surrogate for actinides and the acquired data strongly indicates that in the presence of corrosion products new phase formation/ change in coordination environments occurs. This work has been presented at multiple conference presentations. The proposed work would allow to extend this work to actinides (depleted uranium and thorium) and this would assist to identify the speciation of actinide chloride in the presence of corrosion products. Also, this work would open an opportunity to compare the coordination behavior of lanthanides with the actinides.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2025

In situ high-temperature Raman spectroscopy for online EAF slag analysis

Real-time monitoring of slag chemistry is critical for optimizing Electric Arc Furnace (EAF) steelmaking operations, where dynamic variations in slag composition directly influence slag foaming, refractory degradation, and thermal efficiency. Conventional techniques such as X-ray fluorescence (XRF), Fourier-transform infrared (FTIR), and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDS) are commonly used to analyze slag composition, but their offline nature and equipment constraints limit their applicability for online monitoring in harsh industrial environments. To address this challenge, we present an in situ, high-temperature analytical approach that integrates Raman spectroscopy with a custom designed fiber-optic probe for real-time slag characterization at 1550 °C. The system enables non destructive spectral acquisition from molten slags, providing molecular-level insights into silicate polymerization and iron oxidation states. Eight synthetic slag samples were evaluated, and key Raman features—such as Q n silicate units and FeO₄/FeO₆ coordination environments—were identified and quantitatively correlated with slag basicity and Fe₂O₃ content. The results demonstrate agreement between Raman spectral ratios and bulk slag chemistry, validating the method’s capability to track compositional and structural changes under molten temperature. This work establishes the feasibility of deploying fiber-optic Raman probe for online EAF slag monitoring and highlights their potential to support closed-loop control strategies, thereby enhancing process stability, refractory protection, and steel quality in industrial steelmaking applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Bidentate N‐based Ligands for Highly Reusable, Ligand‐coordinated, Supported Pt Hydrosilylation Catalysts

Abstract A significant challenge in designing supported metal‐ligand catalysts for solution‐phase reactions is the stabilization of the metal active sites against leaching into solution. Here, we examine alkene hydrosilylation reactions as model systems to improve the stability of highly dispersed Pt using a metal‐ligand coordination strategy on high surface area oxide supports. By evaluating a series of bidentate N‐based ligands, we demonstrate several design strategies to improve stability of the highly dispersed Pt 2+ centers against leaching, while maintaining a high level of catalytic activity, selectivity, and recyclability for alkene hydrosilylation batch reactions under mild conditions. These involve a bi‐functional approach to ligand design, which considers interaction to the support and a well‐defined coordination environment for the metal active site. Three strategies are reported: modifying ligands for stronger interaction with oxide surfaces, mixing ligands, and pre‐depositing an “anchoring ligand” to the support before loading the metal‐ligand catalyst. Each of these is successful in enhancing Pt recyclability. Particularly, two Pt‐phenanthroline catalysts exhibit excellent reusability for multiple batch reaction cycles, due to high stability of the active Pt species. Addressing the active site leaching problem significantly enhances the utility of ligand‐coordinated supported metal catalysts as highly stable and selective catalysts for solution‐phase reactions.

Chen, Linxiao↗
DOE OSTI2023

Solution Structures of Europium Terpyridyl Complexes with Nitrate and Triflate Counterions in Acetonitrile

Lanthanide–ligand complexes are key components of technological applications, and their properties depend on their structures in the solution phase, which are challenging to resolve experimentally or computationally. The coordination structure of the Eu 3+ ion in different coordination environments in acetonitrile is examined using ab initio molecular dynamics (AIMD) simulations and extended X-ray absorption fine structure (EXAFS) spectroscopy. AIMD simulations are conducted for the solvated Eu 3+ ion in acetonitrile, both with or without a terpyridyl ligand, and in the presence of either triflate or nitrate counterions. EXAFS spectra are calculated directly from AIMD simulations and then compared to experimentally measured EXAFS spectra. In acetonitrile solution, both nitrate and triflate anions are shown to coordinate directly to the Eu 3+ ion forming either ten- or eight-coordinate solvent complexes where the counterions are binding as bidentate or monodentate structures, respectively. Coordination of a terpyridyl ligand to the Eu 3+ ion limits the available binding sites for the solvent and anions. In certain cases, the terpyridyl ligand excludes any solvent binding and limits the number of coordinated anions. The solution structure of the Eu-terpyridyl complex with nitrate counterions is shown to have a similar arrangement of Eu 3+ coordinating molecules as the crystal structure. Finally, this study illustrates how a combination of AIMD and EXAFS can be used to determine how ligands, solvent, and counterions coordinate with the lanthanide ions in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Bioinspired Activation of N 2 on Asymmetrical Coordinated Fe Grafted 1T MoS 2 at Room Temperature

Inspired by the nitrogen fixation process on MoFe nitrogenase, asymmetrical coordinated Fe grafted onto 1T MoS 2 were successfully synthesized. The unique electron -rich structure with asymmetrical coordination made the 1T Fe 0.1 Mo 0.9 S 2 layered material actively react with water and dinitrogen at room temperature and atmosphere pressure. Subsequently, ammonia can be produced with a yield of 800 pmol (NH 4 + ) g -1 (12.5% yield in mole). The activation, fixation and reduction of dinitrogen were confirmed by isotopically labeled experiments. The location and the specific coordination environment of grafted Fe in Fe-Mo-S were further determined by X-ray absorption spectroscopy analysis. Our work demonstrates that the nitrogen fixation and reduction for ammonia at room temperature without any chemical and electrochemical assistance is distinctly different from traditional bionic -inspired nitrogen fixation process. The mechanism of the activation and reduction of N 2 was further investigated by density functional theory calculation and Raman spectra. Compared with 1T MoS 2 , the enriched electron nature and asymmetrical coordination of Fe in Fe-Mo-S materials play a critical role in the bioinspired activation of N 2 at ambient condition.

1T MoS2↗
DOE OSTI2026

Hydrated Metal and Metal-Nitrate Complexes in Water: Full Lanthanide(III) Series plus Miscellaneous Metal Ions

This is a dataset of hydrated metal complexes and metal–nitrate hydrated complexes intended for public use, reproducibility, and downstream structural analysis. A key feature is coverage across the full lanthanide(III) series (La–Lu), enabling systematic comparisons of coordination motifs and bonding trends across the entire lanthanide sequence. In addition to the lanthanides, the dataset also includes other metal ions such as UO2(VI), Fe(II), and Fe(III). The dataset provides optimized geometries for hydrated and nitrate-containing hydrated complexes, together with representative ab initio molecular dynamics (AIMD) trajectories saved in standard XYZ formats. The accompanying NWChem input decks enable reproduction of the reported calculations and provide a starting point for extending the simulations to related coordination environments. Computationally, DFT calculations employ the B3LYP functional with DFT-D3BJ dispersion corrections and a COSMO continuum solvent model (dielectric constant 78.4) to represent solvation beyond the explicitly treated first hydration shell. AIMD simulations are performed with the NWChem qmd module at 298 K, integrating nuclear motion with the velocity-Verlet algorithm and controlling temperature using a Nosé–Hoover thermostat. Trajectories are approximately 4.8 ps in length and are used primarily to assess short-time stability of candidate coordination motifs, including (for lanthanides) differences between 8- versus 9-water coordination and comparisons between nitrate-bound and nitrate-free hydrated complexes.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
DOE OSTI2022

Data-driven design of molecular nanomagnets

Three decades of research in molecular nanomagnets have raised their magnetic memories from liquid helium to liquid nitrogen temperature thanks to a wise choice of the magnetic ion and coordination environment. Still, serendipity and chemical intuition played a main role. In order to establish a powerful framework for statistically driven chemical design, here we collected chemical and physical data for lanthanide-based nanomagnets, catalogued over 1400 published experiments, developed an interactive dashboard (SIMDAVIS) to visualise the dataset, and applied inferential statistical analysis. Our analysis shows that the Arrhenius energy barrier correlates unexpectedly well with the magnetic memory. Furthermore, as both Orbach and Raman processes can be affected by vibronic coupling, chemical design of the coordination scheme may be used to reduce the relaxation rates. Indeed, only bis-phthalocyaninato sandwiches and metallocenes, with rigid ligands, consistently present magnetic memory up to high temperature. Analysing magnetostructural correlations, we offer promising strategies for improvement, in particular for the preparation of pentagonal bipyramids, where even softer complexes are protected against molecular vibrations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Coordination numbers and geometries form a theoretical framework for understanding and predicting materials properties. Algorithms to determine coordination numbers automatically are increasingly used for machine learning and automatic structural analysis. In this work, we introduce MaterialsCoord, a benchmark suite containing 56 experimentally-derived crystal structures (spanning elements, binaries, and ternary compounds) and their corresponding coordination environments as described in the research literature. We also describe CrystalNN, a novel algorithm for determining near neighbors. We compare CrystalNN against 7 existing near-neighbor algorithms on the MaterialsCoord benchmark, finding CrystalNN to perform similarly to several well-established algorithms. For each algorithm, we also assess computational demand and sensitivity towards small perturbations that mimic thermal motion. Finally, we investigate the similarity between bonding algorithms when applied to the Materials Project database. Finally, we expect that this work will aid the development of coordination prediction algorithms as well as improve structural descriptors for machine learning and other applications.

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

Synthesis of an Isostructural Series of 12-Coordinate Lanthanide Nitrate Hybrid Double Perovskites with Cubic Symmetry

In efforts to study the periodic chemical properties of the rare earth elements and their structural chemistry, a hybrid double perovskite phase A 2 B'BX 6 with the formula ((CH 3 ) 4 N) 2 KLn(NO 3 ) 6 (Ln = La–Lu, Y ex. Pm) was synthesized that crystallizes in the cubic space group, $Fm$$\bar{3}$$m$. This series was obtained via evaporative crystallization from a mixture of Ln(NO 3 ) 3 , KNO 3 , and (CH 3 ) 4 N·NO 3 in a 1:1:2 ratio from either H 2 O or 4.0 M HNO 3 . In this double perovskite structure, the B site containing the lanthanide ion is coordinated by six bidentate nitrate ligands, with the distal N$=$O oxygen atoms coordinating the potassium on the B' site in an octahedral six-coordinate environment. The two-remaining charge-compensating (CH 3 ) 4 N + cations occupy the interstitial voids in the lattice on the A site. This periodic series was characterized via single-crystal X-ray diffraction, powder X-ray diffraction, IR, and Raman spectroscopy. Emission spectra of the Eu complex indicate a phase transition to trigonal symmetry upon cooling. In conclusion, this series is unique as it represents a rare isostructural series spanning the entirety of the rare earth elements excluding promethium with homoleptic 12-coordinate rare earth metal ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Single-Site Metal Organic Complexes on Oxide Supports for Selective Alkane Functionalization

High levels of reaction selectivity for heterogeneous catalysis are generally difficult to achieve with traditional metal nanoparticle catalysts, due to the variety of metal binding sites available. In this project, we have developed a metal-ligand coordination strategy to form transition metal single-sites on high surface area supports as heterogeneous single-site catalysts. Metal centers can be atomically dispersed in the binding pockets of organic ligands on oxide supports. The systems have to be carefully designed so that tendencies for metal cluster formation or binding to surface defect sites are overcome by the attractive coordination environment provided by the organic ligand. This was confirmed by a comprehensive set of characterization methods, including XAS, XPS, XRD, TEM, and CO adsorption. Design and tuning of metal-support and support-ligand interactions were crucial for high structural uniformity. We demonstrate that supported metal-ligand SSCs are effective, recyclable catalysts for alkene hydrosilylation reactions. Compared with commercial homogeneous catalysts, they exhibit improved yield and selectivity, less metal aggregation and side reactions, and stronger tolerance with functionalized substrates. These results give some preliminary indication that coordination with organic ligands can improve activity and selectivity in metal/oxide heterogeneous catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Data for "Relative Reactivity and Bioavailability of Mercury Sorbed to or Coprecipitated with Aged Iron Sulfides"

The potential for inorganic mercury (Hg) to be converted to methylmercury depends, in part, on the chemical form of Hg and its bioavailability to anaerobic microorganisms that can methylate Hg. In anaerobic settings, Hg can be associated with sulfide phases, including ferrous iron sulfide (FeS), which can sorb or coprecipitated with Hg. The objective of this study was to determine if the aging state of FeS alters the Hg coordination environment as well as the reactivity and bioavailability of sorbed and coprecipitated Hg species. FeS particles were synthesized with and without Hg2+ and aged in anaerobic conditions for multiple time frames spanning from 1 hour to 1 month. For FeS particles synthesized without Hg, Hg2+ was subsequently sorbed to the FeS for 1 day. Analysis of Hg speciation of these materials by X-ray absorption near edge spectroscopy revealed a predominance of 4-coodinate Hg-S species in the sorbed Hg-FeS solids and a mixture of 2- and 4-coordinate Hg-S in the coprecipitated Hg-FeS. The leaching potential of the Hg was assessed by exposing the particles to a solution of dissolved glutathione (a thiolate-based Hg chelator). As expected, the sorbed Hg-FeS released more soluble Hg compared to the co-precipitated Hg-FeS. However, when these particles were exposed to Desulfovibrio desulfuricans ND132 (a known Hg methylator), more Hg was methylated from the co-precipitated Hg-FeS than the sorbed Hg-FeS, consistent with expectations from the Hg-S coordination state and inconsistent with the selective leaching results. Overall, these results suggest that the bioavailability of particulate Hg cannot be easily discerned by leaching potential into bulk solution. Rather, bioavailability entails more subtle interactions at particle-cell interfaces and perhaps correlates with the local Hg-S coordination state in the particles. This data package contains data shown in the referenced publication, including all figures. Each figure is available in the respective *.csv file and a summary of all files are also included in the the xlsx file. Additional formatted data include X-ray diffraction data of the FeS solids are also available in a HPF format (Panalytical software), X-ray absorption spectroscopy data as *.prj files (Athena), and X-ray fluorescence data in its raw data form.

54 ENVIRONMENTAL SCIENCES↗