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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Geological study of an outburst flood event in the upper Yangtze River and risk of similar extreme events

Here, outburst flood sediments are studied on the upper course of the Yangtze River (known as the Jinsha River) where is a key region for the development of hydroelectric power. As the history and magnitude of outburst flooding in this stretch of the Jinsha River during historic times has remained largely undocumented, we have endeavored as part of this study to conduct field investigations into, and provide numerical dating (using OSL and 14 C dating techniques) of outburst flood evidence found in the First Bend area of the Yangtze River. Carbonized nutshells and charcoal from the ancient settlement yielded 14 C ages that precisely pinpointed an outburst flood event ~1200–1300 cal yr BP, during China's Tang Dynasty (618–907 CE). However, OSL ages using the minimum age model for all outburst flood samples ranged from 9.1 to 1.8 ka, which was ~0.5–7.8 ka older than the 14 C-dated outburst flood. This discrepancy suggests a potential overestimation of quartz age when dating outburst flood sediments from the Holocene period. Furthermore, using 2D hydraulic modeling, we estimated the magnitude of the aforementioned outburst flood, revealing a reconstructed peak flow discharge of 51,000–55,300 m 3 /s. This discharge was three times greater than the 10,000-year flood for the hydroelectric power station nearest to the study area. Our study underscores the significant role of combining archaeological and geological evidence in enhancing paleoflood hydrology research. Through a multidisciplinary approach, our findings emphasize the importance of paleoflood hydrology studies in comprehending both the latent and catastrophic flood risks in alpine mountain areas amid the context of global warming.

14C dating↗
DOE OSTI2023

Short Communication: Observation of Initial Burst Release of Fission Gas from High-Burnup UO 2 Nuclear Fuel During Thermal Transient

A system was developed and tested to provide a deeper understanding of the fission gas release kinetics from nuclear fuel during thermal transients. Pressure, temperature, spectral data, and optical images were simultaneously collected during resistive sample heating, and all released gases were collected in liquid nitrogen-cooled charcoal traps. Standup testing was performed with a high-burnup nuclear fuel segment from rod section with an average local burnup of 77 GWd/tU. During heating, the segment released approximately 6 ± 2% of generated fission gas inventory after ramp heating to 460°C. Here, heating ceased when the sample ejected from the holder, as observed by constant imaging.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Thermochemical Transformation of Calcium during Biomass Burning and the Effects on Postfire Aqueous Dissolution of Macronutrients

Calcium is commonly the most abundant element in fire residues and its speciation largely determines the geochemical properties of fire residues and their effects on postfire soil chemistry. To explore the effects of biomass composition and fire conditions on ash Ca speciation, this study characterizes the speciation of Ca in charcoal and ash samples that were derived from different plant compartments and thermal conditions, using Ca K-edge X-ray absorption near edge spectroscopy. Results showed that biomass contains abundant organic Ca complexes, which were mineralized into fairchildite and calcite after heating at 450 to 600 °C and then CaO, as temperature increased to 750 °C. Apatite could be an abundant Ca species in fire residues if the Ca/P molar ratio of the biomass is small (<2). The mineralization of organic Ca to the identified Ca minerals during burning was negligibly affected by the oxygen level. Calcium speciation in prescribed fire residues resembled that of biomass ash burned at 550 °C with similar Ca/P molar ratios. Batch experiments showed that macronutrients (Ca, Mg, K, and P) were differentially released, as a result of different solubility of minerals in ashes and reprecipitation of minerals. The aqueous solubility of Ca, Mg, and P decreased as pH increased from 5 to 9, while K showed no pH dependency and was almost completely soluble. Results from this study improve our understanding of the chemistry of fire residues and their geochemical behaviors, which can help evaluate the impact of fire on postfire soil properties and macronutrient cycling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A new hypothesis for the origin of Amazonian Dark Earths

Amazonian Dark Earths (ADEs) are unusually fertile soils characterised by elevated concentrations of microscopic charcoal particles, which confer their distinctive colouration. Frequent occurrences of pre-Columbian artefacts at ADE sites led to their ubiquitous classification as Anthrosols (soils of anthropic origin). However, it remains unclear how indigenous peoples created areas of high fertility in one of the most nutrient-impoverished environments on Earth. Here, we report new data from a well-studied ADE site in the Brazilian Amazon, which compel us to reconsider its anthropic origin. The amounts of phosphorus and calcium—two of the least abundant macronutrients in the region—are orders of magnitude higher in ADE profiles than in the surrounding soil. The elevated levels of phosphorus and calcium, which are often interpreted as evidence of human activity at other sites, correlate spatially with trace elements that indicate exogenous mineral sources rather than in situ deposition. Stable isotope ratios of neodymium, strontium, and radiocarbon activity of microcharcoal particles also indicate exogenous inputs from alluvial deposition of carbon and mineral elements to ADE profiles, beginning several thousands of years before the earliest evidence of soil management for plant cultivation in the region. Our data suggest that indigenous peoples harnessed natural processes of landscape formation, which led to the unique properties of ADEs, but were not responsible for their genesis. If corroborated elsewhere, this hypothesis would transform our understanding of human influence in Amazonia, opening new frontiers for the sustainable use of tropical landscapes going forward.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A neotropical perspective on the uniqueness of the Holocene among interglacials

Abstract Understanding how tropical systems have responded to large-scale climate change, such as glacial-interglacial oscillations, and how human impacts have altered those responses is key to current and future ecology. A sedimentary record recovered from Lake Junín, in the Peruvian Andes (4085 m elevation) spans the last 670,000 years and represents the longest continuous and empirically-dated record of tropical vegetation change to date. Spanning seven glacial-interglacial oscillations, fossil pollen and charcoal recovered from the core showed the general dominance of grasslands, although during the warmest times some Andean forest trees grew above their modern limits near the lake. Fire was very rare until the last 12,000 years, when humans were in the landscape. Here we show that, due to human activity, our present interglacial, the Holocene, has a distinctive vegetation composition and ecological trajectory compared with six previous interglacials. Our data reinforce the view that modern vegetation assemblages of high Andean grasslands and the presence of a defined tree line are aspects of a human-modified landscape.

Science & Technology - Other Topics↗
DOE OSTI2022

Understanding the structure and composition of recalcitrant oligosaccharides in hydrolysate using high-throughput biotin-based glycome profiling and mass spectrometry

Novel Immunological and Mass Spectrometry Methods for Comprehensive Analysis of Recalcitrant Oligosaccharides in AFEX Pretreated Corn Stover. Lignocellulosic biomass is a sustainable alternative to fossil fuel and is extensively used for developing bio-based technologies to produce products such as food, feed, fuel, and chemicals. The key to these technologies is to develop cost competitive processes to convert complex carbohydrates present in plant cell wall to simple sugars such as glucose, xylose, and arabinose. Since lignocellulosic biomass is highly recalcitrant, it must undergo a combination of thermochemical treatment such as Ammonia Fiber Expansion (AFEX), dilute acid (DA), Ionic Liquid (IL) and biological treatment such as enzyme hydrolysis and microbial fermentation to produce desired products. However, when using commercial fungal enzymes during hydrolysis, only 75–85% of the soluble sugars generated are monomeric sugars, while the remaining 15–25% are soluble recalcitrant oligosaccharides that cannot be easily utilized by microorganisms. Previously, we successfully separated and purified the soluble recalcitrant oligosaccharides using a combination of charcoal and celite-based separation followed by size exclusion chromatography and studies their inhibitory properties on enzymes. We discovered that the oligosaccharides with higher degree of polymerization (DP) containing methylated uronic acid substitutions were more recalcitrant towards commercial enzyme mixtures than lower DP and neutral oligosaccharides. Here, we report the use of several complementary techniques that include glycome profiling using plant biomass glycan specific monoclonal antibodies (mAbs) to characterize sugar linkages in plant cell walls and enzymatic hydrolysate, matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) using structurally-informative diagnostic peaks offered by negative ion post-secondary decay spectra, gas chromatography followed by mass spectrometry (GC–MS) to characterize oligosaccharide sugar linkages with and without derivatization. Since oligosaccharides (DP 4–20) are small, it is challenging to mobilize these molecules for mAbs binding and characterization. To overcome this problem, we have applied a new biotin-coupling based oligosaccharide immobilization method that successfully tagged most of the low DP soluble oligosaccharides on to a micro-plate surface followed by specific linkage analysis using mAbs in a high-throughput system. This new approach will help develop more advanced versions of future high throughput glycome profiling methods that can be used to separate and characterize oligosaccharides present in biomarkers for diagnostic applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Demonstrating a butylamine-based deconstruction method for poplar biomass and conversion by diverse microbial strains

Low-boiling alkylamines such as butylamine offer promise as effective biomass pretreatment solvents that can be readily recovered and recycled; however, their capability to support microbial conversion of nutrients present in hydrolysates represents an important area for investigation. Here we employed butylamine to pretreat poplar biomass and characterize its effects on the release of fermentable sugars after solvent removal and enzymatic hydrolysis, as well as the biocompatibility of the produced hydrolysates with three organisms commonly used as bioconversion hosts. We observed that residual butylamine and the derivative butylacetamide were present in high enough concentrations to exert toxicity to strains of Aspergillus niger, Pseudomonas putida, and Rhodosporidium toruloides that produce malic acid, isoprenol and bisabolene, respectively. Removal of the toxic compounds by charcoal filtration and nutrient supplementation resulted in a hydrolysate containing >100 g L −1 of sugars that enabled strong growth, substrate consumption and bioproduct accumulation, outperforming defined cultivation media. This is the first demonstration of a butylamine-based deconstruction process for poplar biomass at a pilot-scale to achieve conversion of high sugar concentrations to valuable bioproducts with engineered microbes.

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

Design of Muon Campus full flow purifier for varying operational conditions and horizontal shipping

Constant ingress of impurities in Muon Campus g-2 experiment at Fermilab has resulted in reduction of efficiency of cryogenic expanders and occasional undesired downtime to flush the impurities. Due to insufficiency of current 0.06 kg/s mobile purifier, a full flow purifier is designed to be used in Muon Campus which purifies 0.24 kg/s of Helium throughput of 4 compressors through charcoal bed at 80 K and returns ambient Helium back to the system. The purifier is designed to be operated near liquid Nitrogen temperature during cold operations and up to 400 K during regeneration. Both warm and cold operational range of the purifier has required use of appropriate clearances in design due to expansion and contraction. The vessel of around 5.5 m height which is designed to be operated vertically is to be shipped horizontally. The asymmetrical position of heavy stainless steel heat exchanger in the purifier support frame and 5g vertical load design consideration for shipping has required use of shipping supports and heat exchanger rotational stops to comply with design requirements. FEA of purifier system is performed in cold, warm and shipping cases to verify that the purifier satisfies the design requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Evaluation of the EarthSHAB Stratospheric Solar Hot Air Balloon Flight Prediction Model Using Balloon Trajectory Data

Abstract The heliotrope is a solar balloon design which is constructed out of painter’s plastic, and the exterior is coated in charcoal powder. Darkening the plastic gives the balloon a high solar absorptance, which allows it to ascend into the lower stratosphere and float for hours at a time. The balloons have previously been used to lift scientific instruments into the stratosphere to study chemical explosions, earthquakes, and stratospheric aerosols. They have also been proposed as a platform for planetary exploration. Flight predictions are crucial to preflight planning to reduce safety risks and meet flight objectives. However, there exists a wide range of possible flight paths due to varying environmental conditions and solar balloon configurations. EarthSHAB is one such software that was designed to support flight planning using the weather forecasts and balloon properties to predict the flight path of a solar balloon. We compare EarthSHAB-simulated flight paths to a set of observed flight paths for the 3.5-m diameter heliotrope design called the “Cloudskimmer.” Using the criteria that the modeled paths must fall within 5% of the observations to be considered successful, we found that EarthSHAB successfully predicted the Cloudskimmer ascent rate and average float altitude 10% and 90% of the time, respectively. We also found that the average difference in the observed and predicted landing locations was 97 km and landing times were 54 ± 38 min. Significant deviations between the observed and predicted ascent rates and excursions at float were found to be associated with heavy payloads and convective cloud development, respectively. Significance Statement Solar balloons are used to lift scientific instruments into the lower stratosphere for hours at a time to study chemical explosions, earthquakes, stratospheric aerosols, and more. The flight paths of solar balloons can be difficult to predict due to variability in their design and surrounding environment. We evaluate the accuracy of EarthSHAB, a software that predicts the altitude profile and horizontal trajectory of a solar balloon using inputs such as the weather, balloon size, and balloon mass. Our results suggest that for the balloon design used in this study, EarthSHAB is best suited for modeling the behavior of balloons with lightweight payloads that do not fly within or directly above clouds.

Lien, Jessica M. [Sandia National Laboratories, Al↗
DOE OSTI2022

Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems

This is a final technical report for the project: Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems (EGS). The goal is to demonstrate the feasibility of foam fracturing in EGS applications. The project, led by Oak Ridge National Laboratory (ORNL), was conducted in collaboration with Temple University. The report describes the research activities with Task 1 at ORNL: foam fracturing testing system development and experimental study on foam fracturing, and Task 2 at Temple University: foam testing and foam characterization. Main findings are: 1. A foam fracturing test system has been developed at ORNL, which can be used to perform foam fracturing under pressure up to 6,000 psi. The system monitors foam density during fracturing online and is capable of testing materials in both monotonic and cyclic (up to 50 Hz) injections. 2. Foam fracturing tests were carried out on Charcoal black granite specimens with a blind borehole to the middle length. Two diameters of blind borehole were tested; G2 series: 9.53 mm and G3 series: 4.76 mm. N2-in-water foam was used with AOS as a surfactant. 3. There was a hole-size effect on fracture initiation pressure. The effect is smaller in the case of foam, which was influenced by the high penetrability of gas in foam. Breakdown pressure showed a behavior just as that of fracture pressure; namely an increased value for small hole samples, while the effect in water fracture was more impressive than in foam fracture. 4. Water mass was reduced in foam fracturing within similar range of breakdown pressures. In G2 series, it was decreased from 10.44 g for water fracturing to 5.17 g, representing more than 50% water reduction. Therefore, there is the potential to reduce water use in EGS stimulation through foam fracturing. 5. Use of cyclic injection has the potential to reduce the breakdown pressure and seismicity in EGS application. Experiments using 4-s cycle period found that specimens can be fractured with a low number of cycles. The fatigue pressure was approximately 64 - 77% of monotonic breakdown pressure for water fracturing and 58 - 94% of the breakdown pressure for foam fracturing. 6. A foam stability testing system has been developed that can test foam at 220 Deg C to 2,000 psi. Tested components of candidate foams included two gases: N2 and CO2; 4 surfactants: AOS, SDS, NP-40 and CTAC; 5 stabilizing agents: guar, bentonite clay, borate salt, silica NPs, and GO. 7. N2 and AOS provided the most stable performance over the tested ranges. Furthermore, the AOS foam with stabilizing agents of guar and borate salt (crosslinker) offered the highest half-life of 20 minutes at 200 Deg C and 1,000 psi. 8. Arrhenius equation and modified power law have been demonstrated to fit well the half-time vs. temperature and pressure data, respectively. These relations can be useful to provide the suggestion for future foam stability study. This submission contains the supporting data developed during the project: 1) A final technical report 2) Granite fracturing data in monotonic and cyclic injections with water and N2 foam Foam performance data in various temperatures and pressures, including half-time, is submitted separately.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Materials Data on Pr3PbC by Materials Project

Pr3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Pr3Pb framework. In the Pr3Pb framework, Pr is bonded in a linear geometry to two equivalent Pb atoms. Both Pr–Pb bond lengths are 2.97 Å. Pb is bonded to six equivalent Pr atoms to form corner-sharing PbPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3SnC by Materials Project

Pr3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one medicinal charcoal molecule and one Pr3Sn framework. In the Pr3Sn framework, Pr is bonded in a linear geometry to two equivalent Sn atoms. Both Pr–Sn bond lengths are 2.93 Å. Sn is bonded to six equivalent Pr atoms to form corner-sharing SnPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C15S4 by Materials Project

(C)15(S)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of two hundred and forty medicinal charcoal molecules and eight octasulfur molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH21C7S4N(O3F)2 by Materials Project

(CH3)3SnC4H12(SO)2(FSO2)2N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqyjp molecules, six medicinal charcoal molecules, and two SnC4H12(SO)2 clusters. In each SnC4H12(SO)2 cluster, Sn2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Sn–O bond lengths. There are four inequivalent C+0.29+ sites. In the first C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the third C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fourth C+0.29+ site, C+0.29+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.29+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two C+0.29+ and one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two C+0.29+ and one O2- atom. The S–O bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18PbC6S4N2O9 by Materials Project

CH3PbC5N2H15S4O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two medicinal charcoal molecules and one PbC5N2H15S4O9 sheet oriented in the (0, 0, 1) direction. In the PbC5N2H15S4O9 sheet, Pb2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.58–2.88 Å. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the third C2+ site, C2+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two S2- atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) N–S bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the fourth S2- site, S2- is bonded to one C2+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCO3 by Materials Project

LiNaCO3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of two medicinal charcoal molecules; one NaCO3 ribbon oriented in the (0, 0, 1) direction; and one Na2Li3O6 framework. In the NaCO3 ribbon, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a single-bond geometry to two equivalent Na1+ and one C4+ atom. In the Na2Li3O6 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.13 Å) Na–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru4C14O13 by Materials Project

(Ru)4C(CO)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six formaldehyde molecules, two medicinal charcoal molecules, and eight rutenio molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH20C2S2NO14 by Materials Project

(CH3)2AlH12(SO7)2NH2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two ammonia molecules, four medicinal charcoal molecules, and one AlH12(SO7)2 framework. In the AlH12(SO7)2 framework, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.

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