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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Woody Feedstock 2022 State of Technology Report

The U.S. Department of Energy promotes production of advanced liquid transportation fuels from lignocellulosic biomass by funding fundamental and applied research that advances the state of technology (SOT). As part of its involvement in this mission, Idaho National Laboratory completes an annual SOT report for n th -plant and 1 st -plant woody biomass feedstock logistics. The purpose of the SOT is to provide the status of feedstock supply system technology development for woody biomass to biofuels relative to technical targets and cost goals from specific design cases, based on data and experimental results. Conventional feedstock supply systems need to be modified to meet the demands of conversion pathways, specifically to have the ability to adjust the quality of the raw biomass materials. Advanced systems incorporate innovative methods of material handling, preprocessing and supply chain configuration. In advanced designs, variability of the raw biomass can be reduced to produce feedstocks of a uniform format, moving toward biomass commoditization. Against this backdrop, the 2022 Woody SOT for low-ash woody feedstocks utilizes feedstock fractionation by incorporating technologies that can separate the biomass into its anatomical fractions (wood, bark, needle, and extrinsic ash) to reduce impurities and attempt to maximize the retention of usable fractions that satisfy downstream quality considerations. By using a series of air classification steps, this strategy can reduce the extrinsic ash in forest residues, separate out a majority of the incoming needles (which can be supplied to alternate markets), and maximize the retention of whitewood in the usable fraction. The fractionated forest residues are then mixed with clean-pine chips in a 50-50 blend to prepare the feedstock for the desired conversion pathway. The n th -plant analysis estimated the delivered cost for the feedstock at $\$$69.23/dry ton (2016$\$$) which represents a $\$$6.64/dry ton decrease compared to the cost estimate of the 2021 Woody SOT supply system for low-ash woody feedstocks. The quality requirements in the 2022 Woody SOT were identical to those of the 2021 Woody SOT at = 1.00 wt % ash and = 50.51 wt% carbon. The cost savings derive primarily from reductions in dry matter losses during air classification. The GHG emissions for the n th -plant analysis were estimated at 178.39 kg CO2e/dry ton compared to 178.71 kg CO 2 e/dry ton in the 2021 Woody SOT, a decrease of 0.32 kg CO2e/dry ton. The small change stems from an increase in emissions attributed to preprocessing and slightly larger savings in emissions from transportation. In the 1 st -plant analysis of the 2022 Woody SOT system, the average throughput was estimated to be approximately 2,128 dry tons/day or 96.51% of the name plate capacity. During the simulation the daily throughput ranged from 1,090 dry tons/day to 2,200 dry tons/day, or 49.43% to 99.75% of the daily nameplate capacity. After the year of operation 722,403 tons of processed feedstock were produced in total without regard to quality considerations (99.64% of the annual nameplate capacity). The variability in throughput was primarily caused by equipment failures in the system. Regular failures, downtime caused by routine maintenance per manufacturer guidelines, contributed to a majority 62.50% of failures and 62.60% of downtime. Failures due to wear were the other cause of disruption within the system, impacting the rotary shear and orbital screen and accounting for 37.50% of the failures and 37.40% of the total downtime. Ultimately the system was on stream for 87.84% during the simulation period, which is only 2.16 percentage points below the nth-plant assumption for on-stream time. The production cost of the system averaged $\$$71.66/dry ton. The costs ranged from a minimum of $\$$71.23/dry ton to a maximum of $\$$2,115.30/dry ton. When dry matter losses (disposed low-quality fractions as well as other losses such as in grinders) were considered the costs increased to an average of $\$$75.11/dry ton with a minimum of $\$$74.69/dry ton and a maximum of $\$$2,136.86/dry ton...

09 BIOMASS FUELS↗
DOE OSTI2026

Harvesting Isotopically Pure Ac-225 from Ra-225 Produced in Thorium Target Spallation Reaction

A method for isolating Ra-225 from linear accelerator irradiated Th metal chemical processing waste streams has been established. Separating Ra-225 from the complex matrix following proton irradiation of Th metal provides a source of isotopically pure Ac-225 free of the Ac-227 impurity that is present in accelerator-produced Ac-225. Ra isotopes are first separated from the irradiated Th target via cation exchange methods. Importantly, the Ra-containing fraction is cleaned from residual citrate via dilute nitric acid washes (0.5 M) on AG50W-X8 resin. The mixed Ra isotopes are then further purified from Ba-140 impurity using a Sr resin column. Ra elutes through the resin with successive washes of 2.5 M HNO 3 while Ba-140 is retained. Ac-225 is then harvested by loading the Ra content onto an AG50W-X8 cation exchange column where the Ra-225 parent is eluted with 2.5 M HNO 3 before the Ac-225 daughter is eluted with 8 M HNO 3 .

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Adiabatic Longitudinal Island Formation Due to Phase Modulation Using BLonD

The studies of adiabatic island generation through tracking near the quarter integer resonance and separately, through phase modulation was conducted using the accelerator code BLonD. Parameters from the Hadron Storage Ring (HSR) were used in the model. The demonstration of resonance island formation through phase modulation will help to understand this possible source of beam dilution during the store and further control of the bunch shaping. In this document, an algorithm to calculate the 5 th , 7 th , and N th order resonances is given, tracking results are presented, and the stable fixed point calculations with comparison to Poincaré contours are given.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

An Electron-scattering Time Delay in Black Hole Accretion Disks

Abstract Universal to black hole X-ray binaries, the high-frequency soft lag gets longer during the hard-to-intermediate state transition, evolving from ≲1 to ∼10 ms. The soft lag production mechanism is thermal disk reprocessing of nonthermal coronal irradiation. X-ray reverberation models account for the light-travel time delay external to the disk, but assume instantaneous reprocessing of the irradiation inside the electron-scattering-dominated disk atmosphere. We model this neglected scattering time delay as a random walk within an α -disk atmosphere, with approximate opacities. To explain soft lag trends, we consider a limiting case of the scattering time delay that we dub the thermalization time delay, t th ; this is the time for irradiation to scatter its way down to the effective photosphere, where it gets thermalized, and then scatter its way back out. We demonstrate that t th plausibly evolves from being inconsequential for low mass accretion rates m ̇ characteristic of the hard state, to rivaling or exceeding the light-travel time delay for m ̇ characteristic of the intermediate state. However, our crude model confines t th to a narrow annulus near peak accretion power dissipation, so cannot yet explain in detail the anomalously long-duration soft lags associated with larger disk radii. We call for time-dependent models with accurate opacities to assess the potential relevance of a scattering delay.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Project Phase 1 Report: Reducing Data Center Peak Cooling Demand and Energy Costs With Cold Underground Thermal Energy Storage (Cold UTES)

Cold Underground Thermal Energy Storage (Cold UTES) is an ultra-long duration grid energy storage technology. With Cold-UTES, low-cost grid power is converted to cold thermal energy and stored in the native subsurface rock at the point of use. Cold UTES is one approach within the general category of engineered geothermal systems. Cold UTES for peak-hour cooling of data centers (DCs) was studied for deployment in Maricopa County, Arizona and Loudoun County, Virgina using thermal storage capacities from 4 GWh-th to over 1,000 GWh-th (>1 Terawatt-hour). The two sites have different power and transmission systems, available grid energy resources, daily and seasonal load profiles, weather conditions, and grid regulatory requirements. The study results indicate high value for both locations and because of this, likely indicates value across most of the US and the world. The basis of the study was a 1,000 MW-e hourly electric use of DC computing and auxiliary loads, which was modeled as 1 GW-th of thermal load to a dry cooled heat rejection system - i.e. a cooling system that does not consume water. The electric power required for cooling the DC varies as the air temperature changes. In cold weather only the dry-coolers are used, with an electrical load for cooling load as low as 10 MW-e. In hot summer hours, chillers and dry- coolers are required, which raises the electrical load for cooling load to as much as 300 MW-e. The continuous and peak cooling electrical loads result in a grid interconnection requirement of no less than 1,300 MW-e. From both a grid and thermal design modeling perspective the 1.3 GW-e could either be a single facility or result from the total load at multiple sites.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Accelerated Coupled Monte Carlo-Thermal Hydraulic Calculations using a Hybrid GTF-Diffusion-based Prediction Block: First Results

Accurate predictions of spatial power and temperature distributions require the coupling of a neutron transport solver with a thermal-hydraulic (TH) feedback. Nowadays, Monte Carlo (MC) codes are widely coupled to TH solvers, typically via a Picard iteration (PI) method, due to the higher fidelity that such frameworks can produce. To speed up a PI, a prediction step can produce an improved initial guess for a source distribution and feed it to the MC code. Recent work [1, 2] investigated a prediction step that uses generalized transfer functions (GTFs) to predict the macroscopic cross sections’ variations following a perturbation in TH properties, such as coolant density. The previous method also relied on first order perturbation (FOP) theory to predict perturbed power profiles, rather than using an expensive MC iterate. The implemented FOP method relied on generating a fission matrix from which the forward and adjoint eigenmodes were extracted and later used to for power calculations. The generation of the fission matrix can introduce a significant computational overhead, therefore undermining the performance of the proposed hybrid technique when applied to high-dimensional problems, e.g., full core calculations. This work attempts to improve the GTF-FOP prediction step by replacing the FOP solver with a nodal diffusion solver, thus eliminating the need to calculate a fission matrix. The GTF-diffusion step was tested for various moderator density perturbations. In each case, the predicted power distribution showed good agreement with the reference case. The latter is attributed to the generally good prediction of most spatially distributed macroscopic cross sections, except the transport cross section, which will become the focus of future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Comprehensive Baseline Environmental Monitoring of an Interim Legacy Waste Store in Arid Zone Australia - 20062

Radionuclide containing soil and rubble from the clean-up of a former uranium, thorium and rare earth minerals processing research facility carried out in the early 50's and 60's is currently stored at the Woomera Test Range in South Australia awaiting final disposal. Prior to developing a final disposal pathway commensurate with waste acceptance criteria, a comprehensive baseline environmental monitoring has been carried out to establish the background radiation levels. The survey included in situ gamma scanning of the surface soil ({sup 238}U, {sup 232}Th, {sup 40}K), a laboratory analysis of 86 soil samples (from 0-20 cm depth), which involved XRF measurements (U, Th, and rare earth metals) and spectroscopic analysis ({sup 238}U, {sup 232}Th, {sup 226}Ra and daughter nuclides). A time series of radon concentration measurements in air was established, while soil radon ({sup 222}Rn) and thoron ({sup 220}Rn) flux measurements were undertaken at 18 different locations. The 2018 comprehensive baseline survey demonstrated radiation levels in the immediate vicinity of the Woomera interim waste store are typical background values of soil and rock. No contamination was detected. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Systems and methods for separating radium from lead, bismuth, and thorium

Methods for separating Ra from Pb, Bi, and Th are provided, the methods can include: providing a first mixture comprising Ra, Pb, Bi, and/or Th; providing a system that can include: a first vessel housing a first media; a second vessel in fluid communication with the first vessel, the second vessel housing a second media; and a third vessel in fluid communication with the second vessel, the third vessel housing a third media; and exposing the first mixture to the first media within the first vessel then, through the fluid communication, exposing the first remainder to the second media in the second vessel, then, through fluid communication, exposing the next remainder to the third media in the third vessel, the exposing separating the Th and Bi from the Ra and Pb, and the Ra from the Pb. Methods for separating Ra from being associated with a media are also provided. The methods can include: exposing the Ra and media to a chelating agent to form a mixture comprising the Ra complexed with the chelating agent.

O'Hara, Matthew J.↗
DOE OSTI2020

Materials Data on ThPS by Materials Project

ThPS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent P2- and five equivalent S2- atoms. All Th–P bond lengths are 2.96 Å. There are four shorter (2.92 Å) and one longer (3.00 Å) Th–S bond lengths. P2- is bonded in a 8-coordinate geometry to four equivalent Th4+ atoms. S2- is bonded to five equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTh2Se5 by Materials Project

SrTh2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.11–3.47 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.86–3.06 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share corners with six SeSr2Th3 square pyramids, corners with six SeTh4 trigonal pyramids, edges with three SeSr2Th3 square pyramids, and an edgeedge with one SeTh4 trigonal pyramid. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Th4+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Sr2+ and three Th4+ atoms to form distorted SeSr2Th3 square pyramids that share corners with four equivalent SeSr2Th3 square pyramids, corners with eight SeSr2Th2 trigonal pyramids, edges with three SeSr2Th3 square pyramids, edges with two SeTh4 trigonal pyramids, and a faceface with one SeSr2Th3 square pyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three Th4+ atoms to form distorted SeSr2Th3 square pyramids that share corners with eight SeSr2Th3 square pyramids, corners with four SeTh4 trigonal pyramids, an edgeedge with one SeSr2Th3 square pyramid, edges with four SeSr2Th2 trigonal pyramids, and a faceface with one SeSr2Th3 square pyramid. In the fifth Se2- site, Se2- is bonded to two equivalent Sr2+ and two equivalent Th4+ atoms to form distorted SeSr2Th2 trigonal pyramids that share corners with six SeSr2Th3 square pyramids, corners with six SeTh4 trigonal pyramids, edges with three SeSr2Th3 square pyramids, and an edgeedge with one SeSr2Th2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaTh2O6 by Materials Project

K3NaTh2O6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.70 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of K–O bond distances ranging from 2.76–2.97 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are four shorter (2.64 Å) and two longer (2.65 Å) Na–O bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Th–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ThN2 by Materials Project

Li2ThN2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six ThN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three ThN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–N bond distances ranging from 2.05–2.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Th–N bond lengths are 2.48 Å. In the second Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Th–N bond lengths. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNCl by Materials Project

ThNCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent N3- and five equivalent Cl1- atoms. All Th–N bond lengths are 2.35 Å. There are one shorter (3.24 Å) and four longer (3.26 Å) Th–Cl bond lengths. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThBrN by Materials Project

ThNBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ThNBr sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Br1- atoms. All Th–N bond lengths are 2.34 Å. All Th–Br bond lengths are 3.36 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIN by Materials Project

ThNI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ThNI sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent I1- atoms. All Th–N bond lengths are 2.35 Å. All Th–I bond lengths are 3.54 Å. N3- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing NTh4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th11(Ru2C3)6 by Materials Project

Th11Ru12C18 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two thorium molecules and one Th5(Ru2C3)3 framework. In the Th5(Ru2C3)3 framework, there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing ThC6 pentagonal pyramids. There are three shorter (2.74 Å) and three longer (2.88 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight C4- atoms. There are four shorter (2.63 Å) and four longer (2.80 Å) Th–C bond lengths. Ru+2.33+ is bonded in a trigonal non-coplanar geometry to three C4- atoms. There are two shorter (1.98 Å) and one longer (2.10 Å) Ru–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 7-coordinate geometry to four equivalent Th4+, two equivalent Ru+2.33+, and one C4- atom. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four Th4+ and two equivalent Ru+2.33+ atoms to form a mixture of edge and corner-sharing CTh4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZrF8 by Materials Project

ThZrF8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.44 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.50 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Th4+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to one Th4+ and one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCN by Materials Project

NCTh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 7-coordinate geometry to three equivalent C2- and four equivalent N2- atoms. There are two shorter (2.82 Å) and one longer (2.85 Å) Th–C bond lengths. There are a spread of Th–N bond distances ranging from 2.36–2.39 Å. C2- is bonded in a rectangular see-saw-like geometry to three equivalent Th4+ and one C2- atom. The C–C bond length is 1.26 Å. N2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing NTh4 tetrahedra.

36 MATERIALS SCIENCE↗