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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiB(HO2)2 by Materials Project

LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded to two equivalent Li, one B, and one H atom to form distorted corner-sharing OLi2BH tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(H4N)2 by Materials Project

LiB(NH4)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two LiB(NH4)2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.92–2.12 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrochemical leaching of spent LIBs: Kinetics, novel reactor, and modeling

The use of electrons as main reagent for the recovery and recycling of critical metals from spent lithium-ion batteries (LIBs) is a process electrification strategy that can be used to close the life-cycle loop of LIBs through more sustainable methods. Electrochemical leaching, a process that uses a reductant that is constantly regenerated electrochemically for the leaching of lithium-ion battery black mass (LIBBM), has shown high extraction efficiencies and sustainable scores. However, slow kinetics, reactor design challenges and lack of deeper understanding of the underlying processes are barriers to the optimization, scale-up, and market adoption of this technology. In this paper, a kinetic study and mathematical model for dissolving LIBBM is presented to better understand the underlying mechanisms aiming to reduce the processing time and make predictions for future design and scale-up. The effect of acid and electrochemically mediated reductant concentrations, LIBBM loading, and cathode/reactor designs were explored. As a result, the leaching time was reduced from 7h to under 1h at a pulp density of 73 g/L, without external heating. A novel reactor with parallel baffle electrodes (PBE) was developed, which significantly reduced the leaching time by improving convection in a stirred slurry electrochemical reactor. Dimensionless numbers were deduced from an unsteady state model, which can be used in dimensional analysis for future process design and scale-up.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydrogen isotope analysis in W-tiles using fs-LIBS

Abstract Laser-Induced Breakdown Spectroscopy (LIBS) is a promising technology for in-situ analysis of Plasma-Facing Components in magnetic confinement fusion facilities. It is of major interest to monitor the hydrogen isotope retention i.e. tritium and deuterium over many operation hours to guarantee safety and availability of the future reactor. In our studies we use ultraviolet femtosecond laser pulses to analyze tungsten (W) tiles that were exposed to a deuterium plasma in the linear plasma device PSI-2, which mimics conditions at the first wall. A high-resolution spectrometer is used to detect the Balmer- $$\alpha$$ α transition of the surface from implanted hydrogen isotopes (H and D). We use Calibration Free CF-LIBS to quantify the amount of deuterium stored in W. This proof-of-principle study shows the applicability of femtosecond lasers for the detection of low deuterium concentration as present in first wall material of prevailing fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Approach to using 3D laser-induced breakdown spectroscopy (LIBS) data to explore the interaction of FLiNaK and FLiBe molten salts with nuclear-grade graphite

Nuclear graphite has historically been a key component of many nuclear reactor designs and has emerged as key to numerous advanced nuclear reactor design concepts. Molten salt reactors (MSRs) are one broad group of advanced reactor designs currently being pursued by industry for commercialization. Several MSR designs under consideration use graphitic materials that directly interface with a molten salt, whether it is a fuel salt, coolant salt, or both. Therefore, the interaction of graphite materials with molten salts must be understood. To gain this required understanding, a range of data is needed including porosity, strength, and composition as a function of different salt exposure parameters. In this study, a laser-induced breakdown spectroscopy (LIBS) measurement and data analysis methodology was developed to obtain spatially resolved elemental composition information for graphite samples exposed to a molten fluoride salt. Traditional univariate emission line analysis of atomic, ionic, and molecular optical emission signals was coupled via correlation analysis with spectral decomposition of the data using principal component analysis. Elemental depth profiling and elemental mapping were also performed to visualize salt–graphite interactions. LIBS was demonstrated to be useful for measuring key analytes such as fluorine and hydrogen, which are troublesome for other analysis techniques. Evidence for complex behavior was found, thereby demonstrating the usefulness of the developed approach for future systematic studies.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Classification of gaseous UF 6 assay by femtosecond LIBS in the 424.4 nm spectral region using numerical HOGSVD-DTW features

This technical note presents experimental results using numerical features of fs-LIBS data to classify the assay value of a gaseous UF 6 material. Here, the data-driven feature vectors are computed by Higher Order Generalized Singular Value Decomposition (HOGSVD) and Dynamic Time Warp (DTW). The method achieves 96.97% accuracy in spectral classification testing with fs-LIBS samples obtained from a UF 6 material with five known assay values ranging from 0.287% to 61.740%, with 100% accuracy for the four largest assay values ranging from 4.615% to 61.740%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Investigating the Impact of Thickness, Calendering and Channel Structures of Printed Electrodes on the Energy Density of LIBs - 3D Simulation and Validation

Current lithium ion batteries (LIBs) are expensive and bulky, limited by relatively low charging rates. To increase the rate of charging and reduce weight, thin electrodes with high energy density are required. The increase in energy density can be achieved by several techniques including boosting electrolyte transport, high loading/utilization of active material, employing high conductive electrolytes and electrodes with advanced architectures, and increasing cell temperature. In this paper, a 3D physics-based electrochemical model of LIBs is developed in COMSOL simulation software for different thickness, calendering steps as well as channel structures (conical, cylindrical) to optimize the electrode design and in turn maximize volumetric energy density. The simulation results demonstrated that calendering the electrodes with high initial porosity increases the volumetric energy density of the cell. In addition, cylindrical channel structures with relatively lower edge-to-edge distance also results in increased volumetric energy density. The simulation results of the 3D model was validated by comparing it with experimental results.

improving volumetric energy density↗
NASA NTRS2016

Calibration of the Fluorine, Chlorine and Hydrogen Content of Apatites With the ChemCam LIBS Instrument

Determining the composition of apatites is important to understand the behavior of volatiles during planetary differentiation. Apatite is an ubiquitous magmatic mineral in the SNC meteorites. It is a significant reservoir of halogens in these meteorites and has been used to estimate the halogen budget of Mars. Apatites have been identified in sandstones and pebbles at Gale crater by ChemCam, a Laser-Induced Breakdown Spectroscometer (LIBS) instrument onboard the Curiosity rover. Their presence was inferred from correlations between calcium, fluorine (using the CaF molecular band centered near 603 nm, whose detection limit is much lower that atomic or ionic lines and, in some cases, phosphorus (whose detection limit is much larger). An initial quantification of fluorine, based on fluorite (CaF2)/basalt mixtures and obtained at the LANL laboratory, indicated that the excess of F/Ca (compared to the stoichiometry of pure fluorapatites) found on Mars in some cases could be explained by the presence of fluorite. Chlorine was not detected in these targets, at least above a detection limit of 0.6 wt% estimated from. Fluorapatite was later also detected by X-ray diffraction (with CheMin) at a level of approx.1wt% in the Windjana drill sample (Kimberley area), and several points analyzed by ChemCam in this area also revealed a correlation between Ca and F. The in situ detection of F-rich, Cl-poor apatites contrasts with the Cl-rich, F-poor compositions of apatites found in basaltic shergottites and in gabbroic clasts from the martian meteorite NWA 7034, which were also found to be more Cl-rich than apatites from basalts on Earth, the Moon, or Vesta. The in situ observations could call into question one of the few possible explanations brought forward to explain the SNC results, namely that Mars may be highly depleted in fluorine. The purpose of the present study is to refine the calibration of the F, Cl, OH and P signals measured by the ChemCam LIBS instrument, initiated for F, for Cl in soils, for P, and estimate their limit of detection. For this purpose, different types of apatites and mixtures of basalt powder and apatites were analyzed using ChemCam Engineering Qualification Model (EQM) at IRAP, Toulouse. The present abstract presents the initial results from the laboratory analyses. Differences between the response function of the EQM and the Flight Model of ChemCam are still to be refined to apply these new results to the Martian dataset.

Meslin, P.-Y.↗
DOE OSTI2021

Improving ChemCam LIBS long-distance elemental compositions using empirical abundance trends

The ChemCam instrument on the Curiosity rover provides chemical compositions of Martian rocks and soils using remote laser-induced breakdown spectroscopy (LIBS). The elemental calibration is stable as a function of distance for Ti, Fe, Mg, and Ca. The calibration shows small, systematically increasing abundance trends as a function of distance for Al, Na, K, and to some extent, Si. The distance effect is known to be due to a dependence with distance on the relative strengths of atomic transition lines. Emission lines representing transitions from relatively low energy levels remain intense at longer distances while emission lines representing transitions from higher energy levels decrease in intensity more rapidly as a function of distance. The multivariate algorithms used to determine elemental compositions rely on a large number of emission lines in many cases, so rather than trying to correct all emission lines, a study was made of the predicted compositions as a function of distance, in order to determine an empirical correction. Abundance trends can be well approximated by a linear trend with distance within the ranges of abundances and distances observed up to ~6 m. Data from 11 distinct geological members and data groups of the Murray formation in Gale crater, Mars, were used to form the model, selecting the members and data groups yielding the best statistics. The model was tested using data from several targets observed from two different distances, and using data from the Kimberley formation, the composition of which is significantly different from the Murray formation, showing that the model works on other compositions beyond those used to build the model. For long-distance observations up to ~6 m, corrections can be made back to an equivalent composition at the median distance of ChemCam observations (2.6 m). Finally, the model has been validated up to 6.2 m, although ChemCam is able to observe bedrock targets to >7 m, and iron meteorites to distances of >9 m.

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

Monitoring Noble Gases (Xe and Kr) and Aerosols (Cs and Rb) in a Molten Salt Reactor Surrogate Off-Gas Stream Using Laser-Induced Breakdown Spectroscopy (LIBS)

In this study with surrogate materials we show that laser-induced breakdown spectroscopy (LIBS) is a robust tool with promising capability toward monitoring gaseous (Xe and Kr) and aerosol (Cs and Rb) species in an off-gas stream from a molten salt reactor (MSR). MSRs will continually evolve fission products into the cover gas flowing across the reactor headspace. The cover gas entrains Xe and Kr gases, along with aerosol particles, before passing into an off-gas treatment system. Univariate models of Xe and Kr peaks showed a strong correlation to concentration indicated by their coefficients of determination of 0.983 and 0.997, respectively. Multivariate models were built for all four analytes using partial least squares regression coupled with preprocessing steps including normalization, trimming, and/or genetic algorithm derived filters. The models were evaluated by predicting the concentrations of the analytes in four validation samples, in which all calibration models were successfully validated at a confidence interval of 99.9%. Finally, pressure controllers were used to regulate the mass flow rate of Kr flowing into the measurement cell in sinusoidal and stepwise waveforms to test the real-time monitoring capabilities of the regression models. Both univariate and partial least squares Kr models were able to successfully quantify the gas concentration in the real-time evaluation. The root mean squared error of prediction (RMSEP) values for these real-time tests were calculated to be 0.051, 0.060, and 0.121 mol% demonstrating the measurement systems’ capability to perform online monitoring with acceptable accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Materials Data on LiB by Materials Project

LiB crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded to six equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing LiB6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.21 Å) and four longer (2.52 Å) Li–B bond lengths. B is bonded in a 8-coordinate geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(HO)4 by Materials Project

LiB(OH)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(CO2)4 by Materials Project

LiB(C2O4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB by Materials Project

LiB crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent B atoms. All Li–B bond lengths are 2.44 Å. B is bonded in a body-centered cubic geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(S2O7)2 by Materials Project

LiB(S2O7)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.34 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of S–O bond distances ranging from 1.42–1.64 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB(SO4)2 by Materials Project

LiB(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.54 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.55 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB by Materials Project

LiB crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded to six equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing LiB6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.21 Å) and four longer (2.53 Å) Li–B bond lengths. B is bonded in a 8-coordinate geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Photon counting with intensified charge coupled device (ICCD) – II. Laser induced breakdown spectroscopy (LIBS) spectral measurement

This study explores the application of photon counting (PC) to enhance the resolution of spectra acquired by an intensified charge-coupled device (ICCD) detector, with a focus on analytical atomic emission spectrometry using laser-induced breakdown spectroscopy (LIBS) as a use-case example. It demonstrates that, for spectra obtained with the same spectrometer–ICCD system, PC provides higher spectral resolution compared to conventional analog detector readout. This enhancement is particularly evident in the line wings of spectral peaks, facilitating better discrimination of isotopic peaks in the measured spectra. Although PC does not improve the resolution of an optical spectrometer directly, it rectifies the resolution lost caused by signal spreading in conventional ICCD analog measurement. However, similar to other counting techniques, excessive photons compromise detector linearity due to signal pileup. A correction model is proposed to mitigate the pileup effect, resulting in improved linearity and dynamic range in PC measurements. Additionally, the study reveals unexpected periodic structures in the flatfield image of the ICCD, which cause non-uniform detector gain in conventional analog as well as PC measurement modes and must be addressed for high-precision measurements.

47 OTHER INSTRUMENTATION↗