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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Temperature dependence of uranium and thorium partitioning in igneous zircons

Zircon is a key mineral in geochronology because of its chemical and physical durability and tendency to incorporate radioactive trace elements such as U and Th. Quantifying the partitioning of the actinide elements is critical to constrain initial non-secular equilibrium amounts of 230 Th in zircon. An excess or deficit of 206 Pb will be produced from such an initial excess/deficit of 230 Th from the secular equilibrium condition, which influences the calculated 206 Pb/ 238 U age (Schärer, 1984, Mattinson, 1973). However, there is no standard way to calculate Th/U partitioning ratios when applying age corrections to young igneous zircon, making uncertainties hard to estimate. To better understand U and Th partitioning of zircon/melt that is the cornerstone of the secular disequilibrium correction, zircon was synthesized in one-atmosphere experiments using basaltic andesite, andesite, and rhyolite starting materials, doped with Zr, U, and Th. Different experimental temperatures and oxygen fugacity conditions (ΔQFM−4 to ΔQFM+4) were explored to examine their effects on U and Th partitioning. In addition, we specifically quantify the effects of sector zoning, fractional crystallization, and melt composition on U and Th partitioning. By combining experimental and natural zircon data, we find that temperature has the primary control on the partitioning of U and Th in the zircon and calibrate an inverse relationship between these partition coefficients and crystallization temperatures. The calibrated equation can be applied to the 230 Th correction for an improvement in the accuracy of Th-corrected 206 Pb/ 238 U dates when the zircon crystallization temperature is known.

206Pb/238U dating↗
DOE OSTI2022

Quantile-specific heritability of plasma fibrinogen concentrations

Fibrinogen is a moderately heritable blood protein showing different genetic effects by sex, race, smoking status, pollution exposure, and disease status. These interactions may be explained in part by “quantile-dependent expressivity”, where the effect size of a genetic variant depends upon whether the phenotype (e.g. plasma fibrinogen concentration) is high or low relative to its distribution. Determine whether fibrinogen heritability (h 2 ) is quantile-specific, and whether quantile-specific h 2 could account for fibrinogen gene-environment interactions. Plasma fibrinogen concentrations from 5689 offspring-parent pairs and 1932 sibships from the Framingham Heart Study were analyzed. Quantile-specific heritability from offspring-parent (β OP , h 2 = 2β OP /(1+r spouse )) and full-sib regression slopes (β FS , h 2 = {(1+8r spouse β FS ) 0.05 –1}/(2r spouse )) were robustly estimated by quantile regression with nonparametric significance assigned from 1000 bootstrap samples. Quantile-specific h 2 (±SE) increased with increasing percentiles of the offspring’s age- and sex-adjusted fibrinogen distribution when estimated from β OP (P trend = 5.5x10 -6 ): 0.30±0.05 at the 10 th , 0.37±0.04 at the 25 th , 0.48±0.05 at the 50 th , 0.61±0.06 at the 75 th , and 0.65±0.08 at the 90 th percentile, and when estimated from β FS (P trend = 0.008): 0.28±0.04 at the 10 th , 0.31±0.04 at the 25 th , 0.36±0.03 at the 50 th , 0.41±0.05 at the 75 th , and 0.50±0.06 at the 90 th percentile. The larger genetic effect at higher average fibrinogen concentrations may contribute to fibrinogen’s greater heritability in women than men and in Blacks than Whites, and greater increase from smoking and air pollution for the FGB -455G>A A-allele. It may also explain greater fibrinogen differences between: 1) FGB -455G>A genotypes during acute phase reactions than usual conditions, 2) GTSM1 and IL-6 -572C>G genotypes in smokers than nonsmokers, 3) FGB -148C>T genotypes in untreated than treated diabetics, and LPL PvuII genotypes in macroalbuminuric than normoalbuminuric patients. Fibrinogen heritability is quantile specific, which may explain or contribute to its gene-environment interactions. The analyses do not disprove the traditional gene-environment interpretations of these examples, rather quantile-dependent expressivity provides an alternative explanation that warrants consideration.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Functional Volume Assessment of an Early Version of the Mars Transit Habitat

During the summer of 2020, the NASA Mars Architecture Team (MAT) conducted a functional volume assessment of the Transit Habitat (TH). The TH has evolved substantially since that time and the current TH does not share the same internal configuration, but the insights gained from the assessment remain relevant. In virtually all architectures involving chemical, electric, or nuclear propulsion, the majority of the crew mission is spent aboard the TH. The Earth to Mars transit durations may vary from architecture to architecture, but all are on the order of hundreds of days, regardless of whether an opposition or conjunction class trajectory is selected, and regardless of whether the propulsion system is chemical, electric, or nuclear. Thus, the TH must provide capabilities appropriate to a very long duration. So, despite significant changes in the current Mars architecture over the past few years, this evaluation still provides useful recommendations in the form of habitability guidance that can be applied to current and future TH concepts. This assessment had six primary objectives: provide a sanity check to the BOC-derived TH layout; understand if we can fit the hardware and functional tasks in the volume; provide a high-level assessment of how aggressive the layout is; generate a list of challenges or assumptions necessary to make it work; generate a list of future work to refine understanding; and identify proposed requirements. All of this information is critical to drive habitat sizing studies and key architecture decisions. It was clear that a human-in-the-loop (HITL) evaluation of some kind would be necessary, but several challenges were immediately identified. The most information could be gleaned from a Desert Research and Technology Studies (DRATS) type of mission operations test (MOT), but the TH concept was too low fidelity to construct the type of prototype necessary to conduct a MOT, nor were their financial resources to do so. The next best option – and really the one most appropriate for the BOC’s stage of maturity – is a Virtual Reality (VR) walk-through evaluation. However, NASA was in a shutdown state due to the COVID-19 pandemic and the VR labs were inaccessible. As a result, a tabletop evaluation was created, using .jpg imagery from the ECM CAD model along with Excel-based datasheets. High-level crew living and working functions within the habitat were identified for evaluation. Questionnaires using Likert scales assessed acceptability of habitat functions and sim quality – the degree to which the function was represented in CAD. This enabled the evaluation to be conducted by personnel working remotely. Each function was evaluated individually along with several overarching habitability parameters and vehicle subsystems. The results of this evaluation are discussed, including methodological challenges and rating challenges. Acceptability results are discussed for functions that the participants were able to rate and participant comments for functions that could not be related are also described. Final conclusions are described, including challenges or assumptions needed to make the TH design acceptable, future work needed to refine understanding of the TH, and proposed habitat requirements based on test data.

Transit Habitat↗
NASA NTRS2022

Moon to Mars (M2M) Habitation Considerations: A Snap Shot As of January 2022

The following NASA Technical Memorandum (TM) is intended to provide a snapshot in time of NASA’s current considerations (ground rules and assumptions, functional allocations, logistics) for habitation systems for the lunar surface (non-roving) and Mars transits. As NASA continues to refine the reference designs to meet the needs of an evolving architecture, it is expected that this information will also be updated as a result. Where appropriate, relevant publicly released documents will be referenced to provide further detail. NASA’s human lunar exploration plan under the Artemis program calls for achieving the goal of sending the first woman and first person of color to the surface of the Moon in the mid- 2020s and working toward sustainable exploration by the end of the decade. Working with both commercial and international partners, NASA will establish a permanent human presence on the Moon to uncover new scientific discoveries and lay the foundation for private companies to build a lunar economy. Longer duration missions on the lunar surface and in lunar orbit will also serve as a test bed for technologies to support future Mars exploration campaigns. The agency will use what we learn on the Moon to prepare for humanity's next giant leap – sending astronauts to Mars. NASA intends to establish a sustained lunar presence with the development of the Artemis Base Camp to prove technologies and capabilities that will one day enable humans to live and work on Mars, beginning with core elements including the Lunar Terrain Vehicle (LTV), the Pressurized Rover (PR), the lunar Surface Habitat (SH), power systems, and in-situ resource utilization (ISRU) systems. For in space operations and eventual transport of humans to Mars, NASA will utilize a Mars Transit Habitat (TH). Following deployment, the TH will complete a series of longer duration missions and shakedown testing while docked at Gateway, leveraging Gateway’s habitation redundancy for safety measures. Proposed Gateway-TH missions will far exceed the longest duration cislunar human missions to date. They will be the first operational readiness tests of our long-duration deep space systems, and of the split crew (two crew on the surface, two crew in space) operations that are vital to the approach for the first human Mars mission. Both the SH and TH are major architectural elements of NASA’s Moon to Mars (M2M) approach, each with very different concepts of operation. The SH is intended for use on the lunar surface as a home for astronauts, surface operations base, science facility, hub for communications, extravehicular activity (EVA) equipment repair site, waste processing facility, and supply hub. It serves as an enabler for a sustained surface presence and preparation for partial gravity operations during Mars missions. The SH will be designed to be self-sufficient for operations on the lunar surface. The SH will independently provide several functions, including its own power generation, energy storage capability, sleep quarters, hygiene areas, work areas, and dining areas. It will be capable of communicating with surface assets, orbital assets, and directly with Earth ground stations. It is planned to operate with two crew in the habitat for ~28- day stays with crew swap-outs in which the PR crew of two trades places with the habitat crew. During the swap-out, the habitat will nominally support four crew for a short period of time. For contingency scenarios, the habitat must also be capable of supporting four crew for up to 7 days. The TH will be designed to be capable of up to ~1,200-day Mars missions with the ability to carry all food and supplies needed to support a crew of four for this duration. An assumed Mars mission profile for the TH is to carry crew and supplies for ~850-day roundtrips between Earth and Mars orbit that allows 30-day stays on the Martian surface. To test the systems for this long journey, the TH will be used to extend the duration of missions at Gateway, enabling the orbiting outpost to be used as a Mars analog. These analog missions will be accomplished by attaching the TH to Gateway and conducting lunar surface operations from the TH. The TH may also need to perform free-flying shakedown missions to test out all systems prior to leaving for Mars. The habitat provides many critical functions including: a contingency airlock, crew quarters, galley, hygiene areas, safe haven capability, and science equipment. It can receive docked items from either axial end or on a radial port.

Habitat↗
DOE OSTI2020

Materials Data on Th2Co17 by Materials Project

Th2Co17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Th–Co bond distances ranging from 3.01–3.24 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Th and ten Co atoms to form distorted CoTh2Co10 cuboctahedra that share corners with fourteen CoTh2Co10 cuboctahedra, edges with six CoTh3Co9 cuboctahedra, and faces with ten CoTh2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. In the second Co site, Co is bonded to two equivalent Th and ten Co atoms to form distorted CoTh2Co10 cuboctahedra that share corners with fourteen CoTh2Co10 cuboctahedra, edges with six CoTh3Co9 cuboctahedra, and faces with ten CoTh2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.57 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Th and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.64 Å. In the fourth Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of corner, edge, and face-sharing CoTh3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.60 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Th and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.66 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Th and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.60 Å. In the seventh Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of corner, edge, and face-sharing CoTh3Co9 cuboctahedra. The Co–Co bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGa by Materials Project

ThGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Th–Ga bond distances ranging from 3.13–3.31 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Th–Ga bond distances ranging from 3.12–3.31 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Th and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Th and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5Sn4 by Materials Project

Th5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing ThSn7 pentagonal bipyramids. There are a spread of Th–Sn bond distances ranging from 3.17–3.44 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Th–Sn bond lengths are 3.45 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Th atoms. In the second Sn site, Sn is bonded to six equivalent Th atoms to form distorted face-sharing SnTh6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThPd3 by Materials Project

ThPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with six equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent PdTh4Pd8 cuboctahedra, and faces with eight ThPd12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Th–Pd bond lengths. In the second Th site, Th is bonded to twelve Pd atoms to form ThPd12 cuboctahedra that share corners with twelve equivalent ThPd12 cuboctahedra, edges with twelve equivalent PdTh4Pd8 cuboctahedra, faces with six equivalent ThPd12 cuboctahedra, and faces with six equivalent PdTh4Pd8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Th–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Th and eight Pd atoms to form distorted PdTh4Pd8 cuboctahedra that share corners with twelve equivalent PdTh4Pd8 cuboctahedra, edges with eight ThPd12 cuboctahedra, edges with eight equivalent PdTh4Pd8 cuboctahedra, faces with four ThPd12 cuboctahedra, and faces with four equivalent PdTh4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–3.08 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Th and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNi by Materials Project

ThNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.91–3.05 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.91–3.06 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Th and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Th and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbThRe4 by Materials Project

ThTbRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Tb, and twelve Re atoms. All Th–Th bond lengths are 3.33 Å. The Th–Tb bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Tb is bonded in a 12-coordinate geometry to one Th, three equivalent Tb, and twelve Re atoms. All Tb–Tb bond lengths are 3.33 Å. All Tb–Re bond lengths are 3.18 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form ReTb6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTb6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Tb, and six Re atoms to form ReTb3Th3Re6 cuboctahedra that share corners with eighteen ReTb6Re6 cuboctahedra, edges with six equivalent ReTb3Th3Re6 cuboctahedra, and faces with eighteen ReTb6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSe(IO7)2 by Materials Project

ThSe(O7I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThSe(O7I)2 sheet oriented in the (1, 0, 0) direction. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.71 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.77 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Se and one I atom. The O–I bond length is 2.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.89 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThRe4 by Materials Project

ThErRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Er, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Er bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.16–3.30 Å. Er is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Er–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form ReEr6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReEr6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.72 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Er, and six Re atoms to form ReEr3Th3Re6 cuboctahedra that share corners with eighteen ReEr6Re6 cuboctahedra, edges with six equivalent ReEr3Th3Re6 cuboctahedra, and faces with eighteen ReEr6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThRe4 by Materials Project

ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Mn12P7 by Materials Project

Th2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.94 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to six equivalent P atoms. All Th–P bond lengths are 2.93 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.35–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.21–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.39–2.59 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCl3O8 by Materials Project

ThO8Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ThO8Cl3 ribbon oriented in the (1, 0, 0) direction. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.13–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent Th atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.58 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThRe4 by Materials Project

ThDyRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Dy, and twelve Re atoms. All Th–Th bond lengths are 3.32 Å. The Th–Dy bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Dy is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Dy–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Dy and six equivalent Re atoms to form ReDy6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReDy6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.73 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReDy3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReDy6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Dy, and six Re atoms to form ReDy3Th3Re6 cuboctahedra that share corners with eighteen ReDy6Re6 cuboctahedra, edges with six equivalent ReDy3Th3Re6 cuboctahedra, and faces with eighteen ReDy6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4C3 by Materials Project

Th4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.64 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.49 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second C site, C is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Al3Ni2)5 by Materials Project

Th2Ni10Al15 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Th–Ni bond distances ranging from 3.05–3.38 Å. There are a spread of Th–Al bond distances ranging from 3.18–3.43 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Th, one Ni, and six Al atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Al bond distances ranging from 2.40–2.51 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Th and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.65 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Ni, and two equivalent Al atoms. Both Ni–Al bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.65 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Th and four Ni atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Al–Al bond lengths are 2.48 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Ni and seven Al atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to one Th, four Ni, and two Al atoms.

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