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All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Responses of Florida Scrub Vegetation to Water Additions from a Groundwater Treatment Project and to Hurricane Disturbance

Florida scrub is a fire-maintained shrub vegetation of well-drained, sandy soils; dominant species include several species of Quercus and Serenoa repens. In a remediation project, treated groundwater was distributed through an exfiltration gallery into intact scrub. We established eight permanent line-intercept transects (15 m length) in the site in April 2002, four close to the exfiltration gallery and four more distant from it. We sampled vegetation, < 0.5 m and ≥ 0.5 m, along each transect and measured vegetation height at four points (0, 5, 10, 15 m) annually through 2019. The initial phase of the project operated from October 2002 to early March 2004 (494 days) and distributed 1.74 x 10^8 L of water. The final phase of the project occurred from March 2005 through August 2008 (1251 days) and distributed 1.90 x 10^8 L of water. Pumping raised the water table near the exfiltration gallery. Vegetation height did not differ between the near and far transects initially. Vegetation height increased in the near transects by 2004 with the greatest percent change in 2003 and 2004 as did total cover ≥ 0.5 m. Total cover < 0.5 m and bare ground were similar initially in the near and far transects and declined in the near transects by 2004. Scrub species, particularly the dominant scrub oaks, increased height and cover in response to water additions with no loss of dominant scrub species and no establishment of mesophytes. Hurricane Frances (September 2004) reduced cover ≥ 0.5 m the following year. Hurricane Matthew (October 2016) and Hurricane Irma (September 2017) caused greater damage including breaking limbs as reflected in reduced height and total cover ≥ 0.5 m probably because the older, taller scrub was more vulnerable to wind damage.

Florida scrub↗
DOE OSTI2021

Implosion mediated gas-puff hybrid X-pinch

Imploding gas-puff z-pinches are efficient sources of intense X-rays. However, the unpredictable size, number, and location of hot-spots along the pinch axis make them unsuitable for applications such as point-projection radiography. Crossed wire or hybrid X-pinches on the other hand provide small, localized sources but require fast current rise times and must be reloaded after each pulse. In this letter, we present the first experimental demonstration of an implosion mediated gas-puff hybrid x-pinch in which an annular gas-puff implosion is shaped and focused onto pair of conical electrodes separated by a small gap. Here, this setup produces an intense X-ray source with controllable timing that can be operated with or without a central wire. Because the gas-puff implosion time determines the formation of the pinch, this configuration can continue to operate efficiently as a point X-ray source for longer current pulses than conventional x-pinches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2024

X-57 Maxwell High Lift Motor Controller Electromagnetic Interference Test Results

During research and development for NASA’s X-57 Maxwell all-electric aircraft project, the efficiency and power density requirements of its electric propulsion subsystem components were met, but aspects of integrating its powertrain subsystems proved problematic. Electromagnetic interference (EMI) from the cruise motor controller (CMC) was a significant challenge for the project. This problem was exacerbated by the lack of EMI requirements imposed on subsystem powertrain components. This report presents the results of EMI testing of the X-57 high lift motor controller (HLMC) at the NASA Glenn Research Center’s EMI Laboratory. For reference, the conducted emissions are compared to DO–160G and MIL–STD–61G conducted emissions limits. After the EMI test, mitigation of the conducted emissions using lightweight EMI chokes produced at NASA Glenn was evaluated using the Fast Fourier Transform (FFT) capability of an oscilloscope in the hardware development laboratory. This process can contribute to the rapid prototyping of electric powertrain components and EMI filters and improve the likelihood of successful EMI qualification at the component and system levels.

Silicon carbide↗
DOE OSTI2019

Enhanced Capabilities of TROPOMI NO 2 : Estimating NO X from North American Cities and Power Plants

The TROPOspheric Monitoring Instrument (TROPOMI) is used to derive top-down NO X emissions for two large power plants and three megacities in North America. We first re-process the vertical column NO 2 with an improved air mass factor to correct for a known systematic low bias in the operational retrieval near urban centers. For the two power plants, top-down NO X emissions agree to within 10% of the emissions reported by the power plants. We then derive top-down NO X emissions rates for New York City, Chicago, and Toronto, and compare them to projected bottom-up emissions inventories. In this analysis of 2018 NO X emissions, we find a +22% overestimate for New York City, a –21% underestimate in Toronto, and good agreement in Chicago in the projected bottom-up inventories when compared to the top-down emissions. Top-down NO X emissions also capture intraseasonal variability, such as the weekday versus weekend effect (emissions are +45% larger on weekdays versus weekends in Chicago). Finally, we demonstrate the enhanced capabilities of TROPOMI, which allow us to derive a NO X emissions rate for Chicago using a single overpass on July 7, 2018. We report the large signal-to-noise ratio of TROPOMI is well-suited for estimating NO X emissions from relatively small sources and for sub-seasonal timeframes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Reduction in the intensity of solar X-ray emission in the 2- to 15-keV photon energy range and heating of the solar corona

The time profiles of the energy spectra of low-intensity flares and the structure of the thermal background of the soft X-ray component of solar corona emission over the period of January-February, 2003, are investigated using the data of the RHESSI project. A reduction in the intensity of X-ray emission of the solar flares and the corona thermal background in the 2- to 15-keV photon energy range is revealed. The RHESSI data are compared with the data from the Interball-Geotail project. A new mechanism of solar corona heating is proposed on the basis of the results obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2011

Standards and Specifications for Ground Processing of Space Vehicles: From an Aviation-Based Shuttle Project to Global Application

Proprietary or unique designs and operations are expected early in any industry's development, and often provide a competitive early market advantage. However, there comes a time when a product or industry requires standardization for the whole industry to advance...or survive. For the space industry, that time has come. Here, we will focus on standardization of ground processing for space vehicles and their ground systems. With the retirement of the Space Shuttle, and emergence of a new global space race, affordability and sustainability are more important now than ever. The growing commercialization of the space industry and current global economic environment are driving greater need for efficiencies to save time and money. More RLV's (Reusable Launch Vehicles) are being developed for the gains of reusability not achievable with traditional ELV's (Expendable Launch Vehicles). More crew/passenger vehicles are also being developed. All of this calls for more attention needed for ground processing-repeatedly before launch and after landing/recovery. RLV's should provide more efficiencies than ELV's, as long as MRO (Maintenance, Repair, and Overhaul) is well-planned-even for the unplanned problems. NASA's Space Shuttle is a primary example of an RLV which was supposed to thrive on reusability savings with efficient ground operations, but lessons learned show that costs were (and still are) much greater than expected. International standards and specifications can provide the commonality needed to simplify design and manufacturing as well as to improve safety, quality, maintenance, and operability. There are standards organizations engaged in the space industry, but ground processing is one of the areas least addressed. Challenges are encountered due to various factors often not considered during development. Multiple vehicle elements, sites, customers, and contractors pose various functional and integration difficulties. Resulting technical publication structures and methods are incongruent. Some processing products are still done on paper, some electronic, and many being converted in between. Business systems then are not fully compatible, and paper as well as electronic conversions are time-consuming and costly. NASA and its Shuttle contractors setup rules and systems to handle what has produced over 130 RLV launches, but they have had many challenges. Attempts have been made to apply aviation industry specifications to make the Shuttle more efficient with its ground processing. One efficiency project example was to make a Shuttle Maintenance Manual (SMM) based on the commercial ATA (Air Transport Association of America) Spec 100 for technical publications. This industry standard, along with others, has been a foundation for efficient global MRO of commercial airlines for years. A modified version was also made for some military aircraft. The SMM project found many similarities in Spec 100 which apply to the Shuttle, and room for expansion for space systems/structures not in aircraft. The SMM project team met with the ATA and representatives from NASA's X-33 and X-34 programs to discuss collaboration on a national space standard based on Spec 100. A pilot project was enabled for a subset of Shuttle systems. Full implementation was not yet achieved, X-33 and X-34 were cancelled, and the Shuttles were then designated for retirement. Nonetheless, we can learn from this project how to expand this concept to all space vehicle products. Since then, ATA has joined with ASD (AeroSpace and Defence Industries Association of Europe) and AIA (Aerospace Industries Association) to form a much-enhanced and expanded international specification: Sl000D, International Specification for Technical Publications. It includes air, land, and sea vehicles, missiles, support equipment, ordnance, and communications. It is used by a growing number of countries for commercial and government products. Its modular design is supported by a Common Source Dabase (CSDB), and COTS (commercial off-the-shelf) software is available for production of IETP's (Interactive Electronic Technical Publications). A few space industry products in Europe have begun to apply Sl000D already. Also, there are other related standards/specifications which have global implications. We have an opportunity to adapt Sl000D and possibly other standards for use with space vehicles and ground systems. Sl000D has plenty of flexibility to apply to any product needed. To successfully grow the viability of the space industry, all members, commercial and government, will need to engage cooperatively in developing and applying standards to move toward interoperability. If we leverage and combine the best existing space standards and specifications, develop new ones to address known gaps, and adapt the best applicable features from other industries, we can establish an infrastructure to not only accelerate current development, but also build longevity for a more cohesive international space community.

Ingalls, John↗
DOE OSTI2015

WE-EF-207-09: Single-Scan Dual-Energy CT Using Primary Modulation

Purpose: Compared with conventional CT, dual energy CT (DECT) provides better material differentiation but requires projection data with two different effective x-ray spectra. Current DECT scanners use either a two-scan setting or costly imaging components, which are not feasible or available on open-gantry cone-beam CT systems. We propose a hardware-based method which utilizes primary modulation to enable single-scan DECT on a conventional CT scanner. The CT imaging geometry of primary modulation is identical to that used in our previous method for scatter removal, making it possible for future combination with effective scatter correction on the same CT scanner. Methods: We insert an attenuation sheet with a spatially-varying pattern - primary modulator-between the x-ray source and the imaged object. During the CT scan, the modulator selectively hardens the x-ray beam at specific detector locations. Thus, the proposed method simultaneously acquires high and low energy data. High and low energy CT images are then reconstructed from projections with missing data via an iterative CT reconstruction algorithm with gradient weighting. Proof-of-concept studies are performed using a copper modulator on a cone-beam CT system. Results: Our preliminary results on the Catphan(c) 600 phantom indicate that the proposed method for single-scan DECT is able to successfully generate high-quality high and low energy CT images and distinguish different materials through basis material decomposition. By applying correction algorithms and using all of the acquired projection data, we can reconstruct a single CT image of comparable image quality to conventional CT images, i.e., without primary modulation. Conclusion: This work shows great promise in using a primary modulator to perform high-quality single-scan DECT imaging. Future studies will test method performance on anthropomorphic phantoms and perform quantitative analyses on image qualities and DECT decomposition accuracy. We will use simulations to optimize the modulator material and geometry parameters.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1991

Effect of initial conditions on secondary vortex structure in mixing layers

An experimental research project aimed at obtaining quantitative data on the behavior of the secondary vortex structure in a turbulent mixing layer at moderate Reynolds numbers (Re(sub delta) = 2.9 x 10(exp 4)) is discussed. This project was terminated before all the contemplated measurements could be made, and data were obtained only on the spatially stationary part of the secondary structure. Nonetheless, these data reveal some interesting facets of mixing layer behavior which are discussed.

Bell, J. H.↗
DOE OSTI2025

Examples of X-Ray Characterization Techniques in Energy Storage Research

Lithium-ion batteries have revolutionized the portable electronics and transportation sectors. Their performance is often critically dependent on the crystal structures of the anode and cathode electrode materials, which must enable the transport and reversible storage of lithium ions into and out of the lattice. Because lithium is a low-Z element, characterization of materials for lithium-ion batteries can be particularly challenging. Regardless, X-ray techniques enable analysis of material structures to better understand how battery materials perform and degrade, particularly when combined with other materials characterization and electrochemical characterization techniques. While X-ray techniques are most often used in battery research for phase identification of crystal structures, X-ray characterization techniques are also used for a wide variety of other purposes. I will discuss several examples from my research with various collaborators on several projects that highlight the impact that X-ray characterization techniques can have on battery research. The first example will focus on low-temperature microwave-assisted solvothermal synthesis of vanadium-doped LiFePO4 cathode materials for lithium-ion batteries. (1,2) Through a combination of electrochemical and materials characterization, we determined that low temperature synthesis resulted in metastable phases that enabled incorporation of higher dopant levels than resulting from high-temperature synthesis of thermodynamically stable phases. Rietveld refinement of X-ray diffraction data enabled understanding of how lattice parameters changed with doping levels and synthesis temperature. X-ray absorption near edge spectroscopy enabled understanding of the vanadium and iron oxidation states to confirm how vacancies in the structure caused by doping were charge compensated. This was important to understand because the literature suggests doping can improve LiFePO4 electrical conductivity, which improves battery charge and discharge rates. The second example will focus on understanding residual strain in lithium metal anodes. Lithium-ion batteries typically use graphite anodes, but the charge-storage capacity can be theoretically improved ~10x by using lithium metal as the anode material instead. However, lithium anodes suffer from growth of high-aspect-ratio features, such as dendrites, that can pierce nanoporous polymer separators and lead to short circuits and fires. External pressure is commonly applied to cells to enable better morphological control. We hypothesized that applied pressure may promote strain and possibly work hardening during electrochemical cycling, which motivated us to look for evidence of residual strain in lithium metal cycled under applied pressure using X-ray diffraction and sin2(..psi..) analysis. We found that lithium electrodeposited under high pressure exhibited in-plane compressive strain and that that lithium electrodeposited under low pressure did not. (3) The residual strain that accompanies electrodeposition under high pressure may lead to work hardening, which may explain how a soft metal like lithium can puncture separators and why higher pressure does not always decrease short circuits. (4-6) References: 1) Harrison, K. L.; Manthiram, A. Microwave-Assisted Solvothermal Synthesis and Characterization of Metastable LiFe1- x (VO) x PO4 Cathodes. Inorganic chemistry 2011, 50(8), 3613-3620. 2) Harrison, K. L.; Bridges, C. A.; Paranthaman, M. P.; Segre, C. U.; Katsoudas, J.; Maroni, V. A.; Idrobo, J. C.; Goodenough, J. B.; Manthiram, A. Temperature Dependence of Aliovalent-Vanadium Doping in LiFePO4 Cathodes. Chemistry of Materials 2013, 25(5), 768-781. 3) Rodriguez, M. A.; Harrison, K. L.; Goriparti, S.; Griego, J. J.; Boyce, B. L.; Perdue, B. R. Use of a Be-Dome Holder for Texture and Strain Characterization of Li Metal Thin Films via Sin2 (..psi..) Methodology. Powder Diffraction 2020, 35(2), 89-97. 4) Jungjohann, K. L.; Gannon, R. N.; Goriparti, S.; Randolph, S. J.; Merrill, L. C.; Johnson, D. C.; Zavadil, K. R.; Harris, S. J.; Harrison, K. L. Cryogenic Laser Ablation Reveals Short-Circuit Mechanism in Lithium Metal Batteries. ACS Energy Letters 2021, 6(6), 2138-2144. 5) Harrison, K. L.; Merrill, L. C.; Long, D. M.; Randolph, S. J.; Goriparti, S.; Christian, J.; Warren, B.; Roberts, S. A.; Harris, S. J.; Perry, D. L. Cryogenic Electron Microscopy Reveals That Applied Pressure Promotes Short Circuits in Li Batteries. Iscience 2021, 24(12). 6) Harrison, K. L.; Goriparti, S.; Merrill, L. C.; Long, D. M.; Warren, B.; Roberts, S. A.; Perdue, B. R.; Casias, Z.; Cuillier, P.; Boyce, B. L. Effects of Applied Interfacial Pressure on Li-Metal Cycling Performance and Morphology in 4 M LiFSI in DME. ACS Applied Materials & Interfaces 2021, 13(27), 31668-31679.

batteries↗
NASA NTRS2012

Hyper-X/X-43A: Dryden's Role

The presentation will provide a brief overview of the project with specific focus on Dryden's role and capabilities exercised during X-43A.

Grindle, Laurie↗
DOE OSTI2025

Fundamental Studies of Soiling and Cementation of PV Cover Glass Materials: Addressing Reliability with Advanced X-ray Scattering/Spectroscopy and First Principles Modeling (Final Technical Report)

Accumulation of soils and other particulate matter on the front cover glass of solar photovoltaic (PV) modules results in transmission losses that detrimentally affect the power output of PV installations. The conventional solution to this problem is manual abrasive scrubbing of modules, which entails significant water usage and manpower. To further combat this issue, there is a concerted effort within the PV industry to develop anti-soiling (AS) coatings to mitigate power losses due to soiling of PV modules, which can exceed 35% in some cases. However, relatively little is known about the fundamental physical and chemical mechanisms that enable anti-soiling behavior. In this project, a combination of advanced X-ray analysis tools and first principles computational modeling has employed to understand the physical and chemical interactions between environmental soils and PV cover glass materials. The specific objectives were: 1) investigate soiling interactions and cementation behavior of relevant PV materials, including bare glass, conventional antireflective (AR) coatings, and a commercial AS coating, using a library of representative particulate soils, and 2) utilize first principles computational spectroscopy modeling to interpret the experimental X-ray spectroscopy measurements and determine the detailed surface chemistry changes that occur on these surfaces in the presence of soiling and cementation.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on LiEu4C3(IN2)3 by Materials Project

LiI3Eu4(CN2)3 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of one LiI3 ribbon oriented in the (0, 0, 1) direction and one Eu4(CN2)3 framework. In the LiI3 ribbon, Li1+ is bonded to six equivalent I1- atoms to form face-sharing LiI6 octahedra. All Li–I bond lengths are 2.98 Å. I1- is bonded in a 4-coordinate geometry to two equivalent Li1+ atoms. In the Eu4(CN2)3 framework, there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Eu–N bond lengths are 2.65 Å. In the second Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Eu–N bond lengths are 2.59 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three Eu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10Bi(Pb3O10)3 by Materials Project

Ti10Bi(Pb3O10)3 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.50 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.49 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.51 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.50 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.50 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.50 Å. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.85 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.83 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.87 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.85 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.90+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–O bond distances ranging from 1.99–2.44 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2Nb2(PbO3)5 by Materials Project

MgTi2Nb2(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mg–O bond distances ranging from 2.06–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.42 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Nb–O bond distances ranging from 1.95–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.19 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.93 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on HfTi4(PbO3)5 by Materials Project

HfTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Hf–O bond distances ranging from 1.98–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(PbO3)2 by Materials Project

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.98 Å) and four longer (2.09 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.76–2.36 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.90 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2H10Cl6O5 by Materials Project

FeCl4FeCl2(H2O)4H2O is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four 13478-10-9 molecules, four tetrachloroiron molecules, and four water molecules.

36 MATERIALS SCIENCE↗