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DOE OSTI2020

Modeling Aerial Gamma-Ray Backgrounds Using Non-negative Matrix Factorization

Airborne gamma-ray surveys are useful for many applications, ranging from geology and mining to public health and nuclear security. In all these contexts, the ability to decompose a measured spectrum into a linear combination of background source terms can provide useful insights into the data and lead to improvements in the techniques that use spectral energy windows. Multiple methods for the linear decomposition of spectra exist but are subject to various drawbacks, such as allowing negative photon fluxes or requiring detailed Monte Carlo modeling. In this work, we propose using non-negative matrix factorization (NMF) as a data-driven approach to spectral decomposition. Using aerial surveys that include flights over water, we demonstrate that the mathematical approach of NMF finds physically relevant structure in the aerial gamma-ray background, namely, that measured spectra can be expressed as the sum of nearby terrestrial emission, distant terrestrial emission, and radon and cosmic emission. Furthermore, these NMF background components are compared with the background components obtained by noise-adjusted singular value decomposition (NASVD), which contain negative photon fluxes and, thus, do not represent the emission spectra in as straightforward a way. Finally, we comment on the potential areas of research that are enabled by NMF decompositions, such as new approaches to spectral anomaly detection and data fusion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1998

A New and Fast Method for Smoothing Spectral Imaging Data

The Airborne Visible Infrared Imaging Spectrometer (AVIRIS) acquires spectral imaging data covering the 0.4 - 2.5 micron wavelength range in 224 10-nm-wide channels from a NASA ER-2 aircraft at 20 km. More than half of the spectral region is affected by atmospheric gaseous absorption. Over the past decade, several techniques have been used to remove atmospheric effects from AVIRIS data for the derivation of surface reflectance spectra. An operational atmosphere removal algorithm (ATREM), which is based on theoretical modeling of atmospheric absorption and scattering effects, has been developed and updated for deriving surface reflectance spectra from AVIRIS data. Due to small errors in assumed wavelengths and errors in line parameters compiled on the HITRAN database, small spikes (particularly near the centers of the 0.94- and 1.14-micron water vapor bands) are present in this spectrum. Similar small spikes are systematically present in entire ATREM output cubes. These spikes have distracted geologists who are interested in studying surface mineral features. A method based on the "global" fitting of spectra with low order polynomials or other functions for removing these weak spikes has recently been developed by Boardman (this volume). In this paper, we describe another technique, which fits spectra "locally" based on cubic spline smoothing, for quick post processing of ATREM apparent reflectance spectra derived from AVIRIS data. Results from our analysis of AVIRIS data acquired over Cuprite mining district in Nevada in June of 1995 are given. Comparisons between our smoothed spectra and those derived with the empirical line method are presented.

Gao, Bo-Cai↗

NASA NTRSDate not supplied

Propulsive Trajectory Optimization to Minimize Surface Contamination

Descent retroburns using hydrazine thrusters will generate contaminants in their exhaust that can alter underlying samples, such as water-rich surfaces coinciding with possible life signatures or other science measurements of interest. We present an optimization technique that aims to autonomously minimize contamination during surface approach and landing for propulsive vehicles. In addition to short-range hoppers, the optimization technique is also fully applicable to traditional orbit-to-surface landers. This study addresses scenarios where surface alterations from propulsion events are counterproductive or hazardous to the mission objectives. This is of interest for landers (whether human or robotic), that may rely on pristine soils collected in the immediate vicinity of landing sites to accomplish science investigations, mining, or In Situ Resource Utilization (ISRU) surface operations. Such missions are averse to various surface-plume interactions such as thermal scoring, physical agitation, and contamination. The capability can be applied with minimal impact to the baseline concept.

Plume↗

DOE OSTI2021

Aquifer Injection Modeling (AIM) Toolbox User Guide

The Aquifer Injection Modeling Toolbox (“AIM Toolbox”) software was developed by the Pacific Northwest National Laboratory (PNNL) for the U.S. Environmental Protection Agency’s (EPA) to provide a collection of analytical solutions suitable for evaluating the potential extent of the area impacted by subsurface injection operations. Subsurface injection operations are regulated under the EPA’s Underground Injection Control (UIC) program and are typically related to oil/gas development, waste disposal, or subsurface mining or storage. The analytical algorithms provided in the AIM Toolbox each have different approaches/assumptions/focus with respect to the nature and processes in subsurface and the nature of the injection operations. Collectively the set of analysis algorithms provides a broader evaluation of the area that can potentially be impacted by an injection operation. By providing estimates for the injectate plume extent, the software supports technical aspects of planning, evaluation, and overseeing injection activities. That is, the results help assess when further regulatory controls (e.g., monitoring, reporting) may be required and, in the case of disposal into an underground source of drinking water, the extent of the impacted area would require exemption from protection under the Safe Drinking Water Act. The AIM Toolbox software is available as a single-page web application, providing an interface to provide the necessary inputs, and both chart and map panes for visualizing the results. This User Guide describes the AIM Toolbox software, information required, user interactions, and the underlying basis of the calculations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Aquifer Injection Modeling (AIM) Toolbox User Guide

58 GEOSCIENCES↗

DOE OSTI2021

Strategic Petroleum Reserve Cavern Leaching Monitoring CY20

The U.S. Strategic Petroleum Reserve is a crude oil storage system run by the U.S. Department of Energy. The reserve consists of 60 active storage caverns spread across four sites in Louisiana and Texas, near the Gulf of Mexico. Beginning in 2016, the SPR began executing U.S. congressionally mandated oil sales. The configuration of the reserve, with a total capacity of greater than 700 MMB, requires raw water to be used instead of saturated brine for oil withdrawals such as for sales. All sales will produce leaching within the caverns used for oil delivery. Twenty-five caverns had a combined total of over 39 MMB of water injected in CY 20 as part of the Exchange for Storage program; oil was withdrawn in the same manner as for congressionally mandated sales. Leaching effects were monitored in these caverns to understand how the oil withdrawals may impact the long-term integrity of the caverns. While frequent sonars are the best way to monitor changes in cavern shape, they can be resource intensive for the number of caverns involved in sales and exchanges. An intermediate option is to model the leaching effects and see if any concerning features develop. The leaching effects were modeled here using the Sandia Solution Mining Code (SANSMIC) . The results indicate that leaching induced features are not of concern in the majority of the caverns, 19 of 25. Six caverns, BH-107, BH-113, BH-114, BM-4, BM-106, and WH-114 have features that may grow with additional leaching and should be monitored as leaching continues in those caverns. Ten caverns had post sale sonars that were compared with SANSMIC results. SANSMIC was able to capture the leaching well , particularly the formation of shelves and flares. A deviation in the SANSMIC and sonar cavern shapes was observed near the cavern floor in caverns with significant floor rise, a process not captured by SANSMIC. These results suggest SANSMIC is a useful tool for monitoring changes in cavern shape due to leaching effects related to sales and exchanges.

02 PETROLEUM↗

DOE OSTI2026

Rare earth element potential in coal and coal ash in the U.S. Gulf Coast

United States heavy reliance on imports of critical minerals (CMs), including rare earth elements (REEs), underscores the importance of development of domestic sources. The study objective was to quantify CM and REE concentrations in coal and coal ash in the US Gulf Coast region. CM and REE concentrations were measured for 118 samples from outcrops and 14 mines in the Gulf Coast. Results show that total REE + Yttrium (REY) concentrations (dry coal basis) are comparable to those of the upper continental crust (UCC) with localized hot spots, such as the Texas Gibbons Creek mine (REY ≤ ~ 2860 ppm). When normalized to UCC REY concentration (169 ppm, dry coal basis), REY to UCC ratios for Gulf Coast coal samples range from 0.1 to 17 (median ratio 0.6). REE extractability from lignites is high (median: 63%–93%) using environmentally benign weak acid. In addition to raw coal, coal ash from power plants could also serve as an REE source with a median ratio of REY in ash relative to coal of 4; however, extractability from coal ash is generally much lower (≤ 5% using the same weak acid as in coal). The median basket price for extracted REY as oxides from coal, assuming 70% extractability, is $\$3.2$ per tonne of coal and $\$186$ billion based on 58 billion metric tonnes of dry coal in the Gulf Coast. REEs important for magnets (Pr + Nd + Tb + Dy) account for ~ 80% of the total value. The corresponding median basket price for extracted REY as oxides from coal ash, assuming ~ 30% extractability, is ~$\$4.4$ per tonne of ash and $\$1.2$ billion based on 258 million tonnes of ash. REE production from coal would likely require co-products, such as activated carbon or humic acids, to attain economic viability. Production of REEs from coal ash could offset remediation costs related to potential water contamination. This reconnaissance study shows the potential for REE production from coal and coal ash in the Gulf Coast; however, carbon coproducts and/or societal benefits would likely be required for socioeconomic viability.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRS1972

Geographic applications of ERTS-A imagery to rural landscape change

There are no author-identified significant results in this report. The study area, centered on Knoxville, Tennessee, encompasses nearly 20,000 square miles. The Knoxville Test Site, an 11 x 21 mile area over the city of Knoxville and the western portion of Knox County, has been chosen for the analysis of landscape change detection associated with urban growth. The second area, the Cumberland Plateau Test Site, exhibits landscape change through forest alterations and landform disturbances associated with strip mining in the area and was so chosen for its sharp contrasts in physical and human phenomena as well as its change dynamics. Accomplishments since reception of ERTS-1 imagery include: (1) basic cataloging and classifying of the data into a filling system; (2) a densitometer analysis; (3) first look analysis; and (4) preparation of results from the project. Examples of all four bands of the MSS have been received and analyses reveal distinctive positive and negative reactions. Band 5 has been found to be best for landscape analysis of contrasts between urban and rural landscapes, and band 7 for topographic features and water surfaces. Preliminary results are summarized.

Rehder, J. B.↗

NASA NTRS2011

Carbon Nanotube Based Nanotechnology for NASA Mission Needs and Societal Applications

Carbon nanotubes (CNT) exhibit extraordinary mechanical properties and unique electronic properties and therefore, have received much attention for more than a decade now for a variety of applications ranging from nanoelectronics, composites to meeting needs in energy, environmental and other sectors. In this talk, we focus on some near term potential of CNT applications for both NASA and other Agency/societal needs. The most promising and successful application to date is a nano chem sensor at TRL 6 that uses a 16-256 sensor array in the construction of an electronic nose. Pristine, doped, functionalized and metal-loaded SWCNTs are used as conducting materials to provide chemical variation across the individual elements of the sensor array. This miniaturized sensor has been incorporated in an iPhone for homeland security applications. Gases and vapors relevant to leak detection in crew vehicles, biomedical, mining, chemical threats, industrial spills and others have been demonstrated. SWCNTs also respond to radiation exposure via a change in conductivity and therefore, a similar strategy is being pursued to construct a radiation nose to identify radiation sources (gamma, protons, neutrons, X-ray, etc.) with their energy levels. Carbon nanofibers (CNFs) grown using plasma enhanced CVD typically are vertical, individual, freestanding structures and therefore, are ideal for construction of nanoelectrodes. A nanoelectrode array (NEA) can be the basis for an affinity-based biosensor to meet the needs in applications such as lab-on-a-chip, environmental monitoring, cancer diagnostics, biothreat monitoring, water and food safety and others. A couple of demonstrations including detection of e-coli and ricin will be discussed. The NEA is also useful for implantation in the brain for deep brain stimulation and neuroengineering applications. Miniaturization of payload such as science instrumentation and power sources is critical to reduce launch costs. High current density (greater than 100 mA/per square centimeters) field emission capabilities of CNTs can be exploited for construction of electron gun for electron microscopy and X-ray tubes for spectrometers and baggage screening. A CNT pillar array configuration has been demonstrated, not only meeting the high current density needs but more importantly providing long term emitter stability. Finally, supercapacitors hold the promise to combine the high energy density of a battery with the high power density of capacitors. Traditional graphite electrodes have not delivered this promise yet. A novel design and processing approach using MWCNTs has shown a record 550 F/g capacitance along with significant device endurance. This supercapacitor is suitable for railgun launch application for NASA, powering rovers and robots, consumer electronics and future hybrid vehicles.

Li, Jing↗

NASA NTRS2005

Challenges in Predicting Planetary Granular Mechanics

Through the course of human history, our needs in agriculture, habitat construction, and resource extraction have driven us to gain more experience working with the granular materials of planet Earth than with any other type of substance in nature, with the possible exception being water. Furthermore, throughout the past two centuries we have seen a dramatic and ever growing interest among scientists and engineers to understand and predict both its static and rheological properties. Ironically, however, despite this wealth of experience we still do not have a fundamental understanding of the complex physical phenomena that emerge even as just ordinary sand is shaken, squeezed or poured. As humanity is now reaching outward through the solar system, not only robotic ally but also with our immediate human presence, the need to understand and predict granular mechanics has taken on a new dimension. We must learn to farm, build and mine the regoliths of other planets where the environmental conditions are different than on Earth, and we are rapidly discovering that the effects of these environmental conditions are not trivial. Some of the relevant environmental features include the regolith formation processes throughout a planet's geologic and hydrologic history, the unknown mixtures of volatiles residing within the soil, the relative strength of gravitation, ~d the atm9spheric pressure and its seasonal variations. The need to work with soils outside our terrestrial experience base provides us with both a challenge and an opportunity. The challenge is to learn how to extrapolate our experience into these new planetary conditions, enabling the engineering decisions that are needed right now as we take the next few steps in solar system exploration. The opportunity is to use these new planetary environments as laboratories that will help us to see granular mechanics in new ways, to challenge our assumptions, and to help us finally unravel the elusive physics that lie behind complex granular phenomena. Toward these goals, a workshop was held recently at NASA's John F. Kennedy Space Center, attracting over a hundred scientists and engineers from around the world and from a broad crosssection of scientific and engineering disciplines. This talk will provide an out-briefing from that workshop, communicating some of its early findings in regard to lunar and Martian exploration: (1) the requirements for working with granular materials, (2) the challenges that granular materials will pose, (3) the environmental conditions that affect granular mechanics, (4) instruments and measurements that are needed on the Moon and Mars to support granular material research, and (5) some of the possible research avenues that should be pursued.

Metzger, Philip T.↗

NASA NTRSDate not supplied

Recent Discoveries in Simulant Behavior and Regolith Handling

The past few years have seen an exciting increase in visibility for the use of in-situ resources to achieve sustainability at the Moon and Mars. This visibility and inclusion in the mission architectures has led to an explosion in the research and development of mining and processing of regolith at the Moon. However, there are still many fundamental issues regarding digging, transporting, and processing of lunar and Mars regolith that may slow the progress by multiple teams who need to understand these issues before proceeding with hardware development. The objective of this project is to utilize the same team of soil and thermal experts and unique facilities to allow for efficient and fast generation of fundamental data and dissemination of critical results to the larger community. The capability gaps being addressed include how to dig up hard, frozen resources, transport to the processing site, lifting/depositing into a hopper or reactor, and extracting the water, all without losing the primary product to the environment. Soil Seals: Much attention has been focused on the challenges with regolith inlet/outlet valves that must seal in process gases after being repeatedly ex-posed to abrasive regolith and dust particles. One possible solution that has been proposed is to design the inlet hopper or duct such that the bulk of regolith pro-vides sufficient sealing of the reactor. Tests are planned to parametrically measure the maximum del-ta-pressure that can be maintained across a column of soil before ‘blow-out’ occurs. Variables to be examined include column height and width, simulant type, and compaction.

Simulant↗

DOE OSTI2023

A Thermodynamic Model for Nd(III)–Sulfate Interaction at High Ionic Strengths and Elevated Temperatures: Applications to Rare Earth Element Extraction

Neodymium (Nd), a rare earth element (REE), is critical to numerous industries. Neodymium can be extracted from ore concentrates, waste materials, or recycled materials such as recycled Nd-Fe-B permanent magnets. In a standard process, concentrated sulfuric acid (H 2 SO 4 ) is used as an extraction/leaching agent. Therefore, knowledge of Nd(III)–sulfate interaction at high ionic strengths is important for optimization of the extraction process. In addition, sulfate is also a major species in natural surface waters and present in nuclear waste streams. Nd(III) has been used a chemical analog to trivalent actinides in nuclear waste research and development. Consequently, knowledge of Nd(III)-sulfate interactions is also impactful to the field of nuclear waste management. Here, in this study, we have developed a thermodynamic model that can describe the interaction of Nd(III) with sulfate to ionic strengths up to ~ 16.5 mol·kg –1 and to temperatures up to 100 °C. The model adopts the Pitzer formulation to describe activity coefficients of aqueous species. This model can be used to design and optimize a chemical process for REE recovery from ore concentrates, recycled materials, and acid mine drainage (AMD) and to understand the mobility of REEs and actinides in the environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Microbiological and geochemical characterization of As-bearing tailings and underlying sediments

Over the past 100 years, extensive oxidation of As-bearing sulfide-rich tailings from the abandoned Long Lake Gold Mine (Canada) has resulted in the formation of acid mine drainage (pH 2.0-3.9) containing high concentrations of dissolved As (similar to 400 mg L -1 ), SO 4 2- , Fe and other metals. Dissolved As is predominantly present as As(III), with increased As(V) near the tailings surface. Pore-gas O 2 is depleted to < 1 vol% in the upper 30-80 cm of the tailings profile. The primary sulfides, pyrite and arsenopyrite, are highly oxidized in the upper portions of the tailings. Elevated proportions of sulfide-oxidizing prokaryotes are present in this zone (mean 32.3% of total reads). The tailings are underlain by sediments rich in organic C. Enrichment in δ 34 S-SO 4 in pore-water samples in the organic C-rich zone is consistent with dissimilatory sulfate reduction. Synchrotron-based spectroscopy indicates an abundance of ferric arsenate phases near the impoundment surface and the presence of secondary arsenic sulfides in the organic-C beneath the tailings. The persistence of elevated As concentrations beneath the tailings indicates precipitation of secondary As sulfides is not sufficient to completely remove dissolved As. The oxidation of sulfides and release of As is expected to continue for decades. The findings will inform future remediation efforts and provide a foundation for the long-term monitoring of the effectiveness of the remediation program.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

CONVERSION OF COAL WASTES AND MUNICIPAL SOLIDS MIXTURES BY PYROLYSIS TORREFACTION AND ENTRAINED FLOW GASIFICATION

Hundreds of millions of tons of underutilized high-ash, low-energy-density bituminous and anthracite waste coal can be found in the U.S. These stockpiles contribute to water pollution from leaching that is harmful to waterways downstream of the piles. Conventional circulating fluidized combustion power plants use this coal to generate energy but emit toxic trace metals into groundwater (e.g., lead, mercury, arsenic). In addition, refuse-derived fuel (RDF) including municipal solid waste (MSW), biomass, waste plastics, and industrial waste are an enormous and untapped resource that is currently filling landfills or incinerated for low-quality energy with poor emissions. Mainstream Engineering has developed a combined pyrolysis torrefaction entrained flow gasification (PT-EFG) process that utilizes combined waste coal and RDF to create an alternative energy source, increasing energy independence and security and reducing the environmental burden from coal mines and processing facilities. Mainstream’s self-sustaining PT process converts RDF into feedstocks that can be pulverized and handled like conventional coal, enabling combined RDF-waste coal co-feeding into an EFG. The EFG operates at temperatures high enough to slag the ash completely, destroying any residual polycyclic aromatic hydrocarbons (PAHs), converting ash into nonporous vitrified slag or non-leachable ash, and generating high-hydrogen syngas for power generation or liquid fuels. During Phase II, Mainstream successfully demonstrated PT of biomass and MSW into a coal-like feedstock, which was co-gasified with waste coal in an EFG in a combined PT EFG process

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Unlocking Solutions: Innovative Approaches to Identifying and Mitigating the Environmental Impacts of Undocumented Orphan Wells in the United States

In the United States, hundreds of thousands of undocumented orphan wells have been abandoned, leaving the burden of managing environmental hazards to governmental agencies or the public. These wells, a result of over a century of fossil fuel extraction without adequate regulation, lack basic information like location and depth, emit greenhouse gases, and leak toxic substances into groundwater. For most of these wells, basic information such as well location and depth is unknown or unverified. Addressing this issue necessitates innovative and interdisciplinary approaches for locating, characterizing, and mitigating their environmental impacts. Our survey of the United States revealed the need for tools to identify well locations and assess conditions, prompting the development of technologies including machine learning to automatically extract information from old records (95%+ accuracy), remote sensing technologies like aero-magnetometers to find buried wells, and cost-effective methods for estimating methane emissions. Notably, fixed-wing drones equipped with magnetometers have emerged as cost-effective and efficient for discovering unknown wells, offering advantages over helicopters and quadcopters. Efforts also involved leveraging local knowledge through outreach to state and tribal governments as well as citizen science initiatives. These initiatives aim to significantly contribute to environmental sustainability by reducing greenhouse gases and improving air and water quality.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1995

Initial vegetation species and senescience/stress indicator mapping in the San Luis Valley, Colorado using imaging spectrometer data

We analyzed AVIRIS data obtained over agricultural areas in the San Luis Valley of Colorado. The data were acquired on September 3, 1993. A combined method of radiative transfer modeling and ground calibration site reflectance was used to correct the flight data to surface reflectance. This method, called Radiative Transfer Ground Calibration, or RTGC, corrects for variable water vapor in the atmosphere and produces spectra free of artifacts with spectral channel to channel noise approaching the signal to noise of the raw data. The calibration site soil samples were obtained on the day of the overflight and measured on our laboratory spectrometer. The site was near the center of the AVIRIS scene and the spectra of the soil is spectrally bland, especially in the region of the chlorophyll absorption in the visible portion of the spectrum. The center of the scene is located at approximately 106 deg 03' longitude, 37 deg 23' latitude, and the scene covers about 92 square kilometers. This scene is one of 28 in the area for a general project to study the Summitville abandoned mine site, located in the mountains west of the San Luis Valley, and its effects on the surrounding environment.

Clark, Roger N.↗

DOE OSTI2022

Improving Rare-Earth Mineral Separation with Insights from Molecular Recognition: Functionalized Hydroxamic Acid Adsorption onto Bastnäsite and Calcite

Enhancing the separation of rare-earth elements (REEs) from gangue materials in mined ores requires an understanding of the fundamental interactions driving the adsorption of collector ligands onto mineral interfaces. In this work, we examine five functionalized hydroxamic acid ligands as potential collectors for the REE-containing bastnäsite mineral in froth flotation using density functional theory calculations and a suite of surface-sensitive analytical spectroscopies. These include vibrational sum frequency generation, attenuated total reflectance Fourier transform infrared, Raman, and X-ray photoelectron spectroscopies. Differences in the chemical makeup of these ligands on well-defined bastnäsite and calcite surfaces allow for a systematic relationship connecting the structure to adsorption activity to be framed in the context of interfacial molecular recognition. Here we show how the intramolecular hydrogen bonding of adsorbed ligands requires the inclusion of explicit water solvent molecules to correctly map energetic and structural trends measured by experiments. We anticipate that the results and insights from this work will motivate and inform the design of improved flotation collectors for REE ores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Hydroxylpyromorphite, a mineral important to lead remediation: Modern description and characterization

Abstract Hydroxylpyromorphite, Pb5(PO4)3(OH), has been documented in the literature as a synthetic and naturally occurring phase for some time but has not previously been formally described as a mineral. It is fully described here for the first time using crystals collected underground in the Copps mine, Gogebic County, Michigan. Hydroxylpyromorphite occurs as aggregates of randomly oriented hexagonal prisms, primarily between about 20–35 μm in length and 6–10 μm in diameter. The mineral is colorless and translucent with vitreous luster and white streak. The Mohs hardness is ~3½–4; the tenacity is brittle, the fracture is irregular, and indistinct cleavage was observed on {001}. Electron microprobe analyses provided the empirical formula Pb4.97(PO4)3(OH0.69F0.33Cl0.06)Σ1.08. The calculated density using the measured composition is 7.32 g/cm3. Powder X-ray diffraction data for the type material is compared to data previously reported for hydroxylpyromorphite from the talc mine at Rabenwald, Austria, and from Whytes Cleuch, Wanlockhead, Scotland. Hydroxylpyromorphite is hexagonal, P63/m, at 100 K, a = 9.7872(14), c = 7.3070(10) Å, V = 606.16(19) Å3, and Z = 2. The structure [R1 = 0.0181 for 494 F>4σ(F) reflections] reveals that hydroxylpyromorphite adopts a column anion arrangement distinct from other members of the apatite supergroup due to the presence of fluorine and steric constraints imposed by stereoactive lone-pair electrons of Pb2+ cations. The F– anion sites are displaced slightly from hydroxyl oxygen anions, which allows for stronger hydrogen-bonding interactions that may in turn stabilize the observed column-anion arrangement and overall structure. Our modern characterization of hydroxylpyromorphite provides deeper understanding to a mineral useful for remediation of lead-contaminated water.

Geochemistry & Geophysics↗