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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Ultraviolet light curves of galactic and extra-galactic classical CNO novae: PW Vul, OS, and LMC 1988 no. 1 and no. 2

In order to determine the comparative energy budgets of novae in outburst, the ultraviolet light curves for a number of novae are determined. The low dispersion IUE (International Ultraviolet Explorer) spectra of PW Vul 1984, OS And 1986, LMC 1988 number 1 and number 2 and obtained values for the integrated energy emitted in the wavelength interval from 1200 to 3400 A, not including the geocoronal Lyman-alpha emission line are re-examined. The light curves show that the brightness of the nova declines much more slowly in the ultraviolet than the optical, that the maximum brightness of the nova occurs much later in the ultraviolet than in the optical, and the peak luminosity is super Eddington for LMC 1988 number 2.

Austin, S.↗
NASA NTRS2007

Os-186 and Os-187 Enrichments and High-He-3/He-4 sources in the Earth's Mantle: Evidence from Icelandic Picrites

Picrites from the neovolcanic zones in Iceland display a range in Os-187/Os-188O from 0.1297 to 0.1381 ((gamma)Os = 0.0 to 6.5) and uniform Os-186/Os-188 of 0.1198375+/-32 (2 (sigma)). The value for Os-186/Os-188 is within uncertainty of the present-day value for the primitive upper mantle of 0.1198398+/-16. These Os isotope systematics are best explained by ancient recycled crust or melt enrichment in the mantle source region. If so, then the coupled enrichments displayed in Os-186/Os-188 and Os-187/Os-188 from lavas of other plume systems must result from an independent process, the most viable candidate at present remains core-mantle interaction. While some plumes with high He-3/He-4, such as Hawaii, appear to have been subjected to detectable addition of Os (and possibly He) from the outer core, others such as Iceland do not. A positive correlation between Os-187/Os-188 and He-3/He-4 from 9.6 to 19 RA in Iceland picrites is best modeled as mixtures of 500 Ma or older ancient recycled crust mixed with primitive mantle, creating a hybrid source region that subsequently mixes with the convecting MORB mantle during ascent and melting. This multistage mechanism to explain these isotope systematics is consistent with ancient recycled crust juxtaposed with more primitive, relatively He-rich mantle, in convective isolation from the upper mantle, most likely in the lowermost mantle. This is inconsistent with models that propose random mixing between heterogeneities in the convecting upper mantle as a mechanism to explain the observed isotopic variation in oceanic lavas or models that produce a high He-3/He-4 signature in melt depleted and strongly outgassed, He-poor mantle. Instead these systematics require a deep mantle source to explain the 3He/4He signature in Iceland lavas. The He-3/He-4 of lavas derived from the Iceland plume changed over time, from a maximum of 50 RA at 60 Ma, to approximately 25-27 RA at present. The changes are coupled with distinct compositional gaps between the different aged lavas when H-3/He-4 is plotted versus various geochemical parameters such as Nd-143/Nd-144 and La/Sm. These relationships can be interpreted as an increase in the proportion of ancient recycled crust in the upwelling plume over this time period.

Brandon, Alan D.↗
DOE OSTI2020

Materials Data on Sn17Os4 by Materials Project

Os4Sn17 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Os–Sn bond distances ranging from 2.77–3.07 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Os–Sn bond distances ranging from 2.71–2.90 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the eighth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the tenth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the eleventh Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2018

An Orbiting Sample Capture and Orientation System Architecture for Potential Mars Sample Return

An orbiting sample capture and orientation system architecture for a Rendezvous and Orbiting Sample Capture System (ROCS) concept was developed to enable spacecraft based, in-orbit capture, orientation, and transfer of a Mars sample container into a containment vessel as part of a potential Mars Sample Return (MSR) campaign. An analysis of the system functions, requirements, interactions, and constraints was performed. A trade study was carried out on relevant technologies, and a set of evaluation criteria was developed to help determine the most feasible concepts for implementation. The Mars Capture and Re-orientation for the potential Next Mars Orbiter (MACARONE) concept is proposed as a promising system architecture for the ROCS Capture and Orient Module (COM). The concept uses a sliding trap door for Orbiting Sample (OS) capture, a Motorized Cups Mechanism for OS orientation, and a 2 DOF Turret Arm with a paddle for transferring the OS into a containment vessel. This approach facilitates modularity, development flexibility, test-ability in a 1G environment, analyze-ability without the need to simulate or test for 0G contact dynamics, ability to encapsulate potential dust surrounding the OS, and ability to be ejected to reduce the probability of Earth exposure to non-sterilized Mars material.

Lalla, Karan↗
NASA NTRS2010

GN and C Design Overview and Flight Test Results from NASA's Max Launch Abort System (MLAS)

The National Aeronautics and Space Administration (NASA) Engineering and Safety Center (NESC) designed, developed and flew the alternative Max Launch Abort System (MLAS) as risk mitigation for the baseline Orion spacecraft launch abort system (LAS) already in development. The NESC was tasked with both formulating a conceptual objective system (OS) design of this alternative MLAS as well as demonstrating this concept with a simulated pad abort flight test. The goal was to obtain sufficient flight test data to assess performance, validate models/tools, and to reduce the design and development risks for a MLAS OS. Less than 2 years after Project start the MLAS simulated pad abort flight test was successfully conducted from Wallops Island on July 8, 2009. The entire flight test duration was 88 seconds during which time multiple staging events were performed and nine separate critically timed parachute deployments occurred as scheduled. Overall, the as-flown flight performance was as predicted prior to launch. This paper provides an overview of the guidance navigation and control (GN&C) technical approaches employed on this rapid prototyping activity. This paper describes the methodology used to design the MLAS flight test vehicle (FTV). Lessons that were learned during this rapid prototyping project are also summarized.

Dennehy, Cornelius J.↗
DOE OSTI2020

Materials Data on Os2Pt(CO)10 by Materials Project

(Os(CO)4)2Pt(CO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and two Pt(CO)2 clusters. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Pt(CO)2 cluster, Pt2- is bonded in a distorted water-like geometry to two C+2.40+ atoms. Both Pt–C bond lengths are 1.91 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2OsC6(OF2)6 by Materials Project

Os(CO)6(SbF6)2 is Fluorite structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Os(CO)6 clusters and four SbF6 clusters. In each Os(CO)6 cluster, Os2- is bonded in an octahedral geometry to six C4+ atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Os–C bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each SbF6 cluster, Sb1+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pr10Os2I17 by Materials Project

Cs2Pr10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrOsI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.56 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form PrOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrOsI5 octahedra, edges with six PrOsI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Pr–Os bond length is 2.87 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.50 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrOs2I4 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–10°. The Pr–Os bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.51 Å. In the third Pr site, Pr is bonded to two equivalent Os and four I atoms to form PrOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrOsI5 octahedra, and edges with eight PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.87 Å) and one longer (2.95 Å) Pr–Os bond lengths. There are a spread of Pr–I bond distances ranging from 3.36–3.49 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form distorted PrOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrOsI5 octahedra, edges with five PrOsI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Pr–Os bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.50 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a distorted square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Os2 by Materials Project

Os2Ge3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Os sites. In the first Os site, Os is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.46–2.65 Å. In the second Os site, Os is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.42 Å) and two longer (2.71 Å) Os–Ge bond lengths. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.53 Å) and four longer (2.73 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Os atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Os3O10 by Materials Project

Os3Tl3O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Os+5.67+ sites. In the first Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Os–O bond distances ranging from 1.95–2.00 Å. In the second Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There is two shorter (1.94 Å) and four longer (1.99 Å) Os–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.42–2.74 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.67+ and two Tl1+ atoms. In the third O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Impact of Structural Distortions on the Magnetism of Double Perovskites Containing 5d 1 Transition-Metal Ions

Five double perovskites, each containing a transition-metal ion with a 5d 1 configuration, have been studied to better understand the surprising diversity of magnetic ground states seen in these isoelectronic compounds. Ba 2 ZnReO 6 adopts the cubic double perovskite structure and magnetically orders below 16 K, with a canted ferromagnetic structure and a saturated magnetization of ~0.24 μ B /Re. X-ray magnetic circular dichroism indicates a substantial orbital moment of approximately 0.4 μ B /Re that opposes the spin moment. The structures of Ba 2 NaOsO 6 (canted ferromagnet, T C = 7 K) and Ba 2 LiOsO 6 (antiferromagnet, T N = 8 K) are reinvestigated using time-of-flight neutron powder diffraction and found to crystallize with the cubic double perovskite structure. No evidence for a structural distortion can be found in either compound down to 10 K. Ba 2 CdReO 6 is also cubic at room temperature but undergoes a structural transition upon cooling below ~180 K to a tetragonal structure with I4/m symmetry that involves compression of the Re–O bonds that are parallel to the c-axis. Sr 2 LiOsO 6 shows a similar tetragonal distortion at room temperature and maintains that structure down to 10 K. Surprisingly, the Os-centered octahedron in Sr 2 LiOsO 6 is distorted in the opposite direction, exhibiting an elongation of the Os–O bonds along the c-axis. Differences in the distortions of the octahedra lead to different magnetic ground states, antiferromagnetic (T N = 4 K) for Ba 2 CdReO 6 and spin glass (T g = 30 K) for Sr 2 LiOsO 6 . Theoretical modeling shows that the varied magnetic behaviors of double perovskites containing 5d 1 ions are closely tied to crystallographic distortions. Furthermore, these distortions remove the degeneracy of the 5d t 2g orbitals, leading to changes in orbital occupation that ultimately determine which of the several competing magnetic ground states is favored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Engineered bone marrow as a clinically relevant ex vivo model for primary bone cancer research and drug screening

Osteosarcoma (OS) is the most common primary malignant bone cancer in children and adolescents. While numerous other cancers now have promising therapeutic advances, treatment options for OS have remained unchanged since the advent of standard chemotherapeutics and offer less than a 25% 5-y survival rate for those with metastatic disease. This dearth of clinical progress underscores a lack of understanding of OS progression and necessitates the study of this disease in an innovative system. Here, we adapt a previously described engineered bone marrow (eBM) construct for use as a three-dimensional platform to study how microenvironmental and immune factors affect OS tumor progression. We form eBM by implanting acellular bone-forming materials in mice and explanting the cellularized constructs after 8 wk for study. We interrogate the influence of the anatomical implantation site on eBM tissue quality, test ex vivo stability under normoxic (5% O 2 ) and standard (21% O 2 ) culture conditions, culture OS cells within these constructs, and compare them to human OS samples. We show that eBM stably recapitulates the composition of native bone marrow. OS cells exhibit differential behavior dependent on metastatic potential when cultured in eBM, thus mimicking in vivo conditions. Furthermore, we highlight the clinical applicability of eBM as a drug-screening platform through doxorubicin treatment and show that eBM confers a protective effect on OS cells that parallel clinical responses. Combined, this work presents eBM as a cellular construct that mimics the complex bone marrow environment that is useful for mechanistic bone cancer research and drug screening.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Al13Os4 by Materials Project

Al13Os4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.72 Å. In the second Os site, Os is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Os–Al bond distances ranging from 2.48–2.87 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Os and one Al atom. The Al–Al bond length is 2.63 Å. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three Os and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Os and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to three equivalent Os and one Al atom. The Al–Al bond length is 2.94 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to four Os and seven Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be46Os7 by Materials Project

Be46Os7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.54 Å. All Be–Os bond lengths are 2.51 Å. In the second Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.36–2.50 Å. All Be–Os bond lengths are 2.55 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.35–2.49 Å. All Be–Os bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.33–2.52 Å. All Be–Os bond lengths are 2.53 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.35–2.50 Å. All Be–Os bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.51 Å. All Be–Os bond lengths are 2.53 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of distorted edge and face-sharing BeBe9Os3 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Os atoms to form a mixture of distorted edge and face-sharing BeBe9Os3 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.46 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Os atoms to form distorted BeBe9Os3 cuboctahedra that share corners with six equivalent BeBe10Os2 cuboctahedra, edges with six equivalent BeBe9Os3 cuboctahedra, and faces with ten BeBe10Os2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Os bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Os bond lengths are 2.51 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.32 Å. Both Be–Os bond lengths are 2.44 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Os atoms. There are a spread of Be–Be bond distances ranging from 2.03–2.37 Å. There are one shorter (2.41 Å) and two longer (2.44 Å) Be–Os bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.32 Å. Both Be–Os bond lengths are 2.45 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Os atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.36 Å. There are one shorter (2.40 Å) and two longer (2.45 Å) Be–Os bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Os atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.35 Å. Both Be–Os bond lengths are 2.49 Å. In the nineteenth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Be bond length is 2.12 Å. The Be–Os bond length is 2.32 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Be bond length is 2.10 Å. The Be–Os bond length is 2.26 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Os atoms. The Be–Be bond length is 2.01 Å. There are one shorter (2.35 Å) and three longer (2.62 Å) Be–Os bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Os bond length is 2.26 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Os atoms. There are one shorter (2.36 Å) and three longer (2.62 Å) Be–Os bond lengths. In the twenty-fourth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Os atom. The Be–Os bond length is 2.30 Å. In the twenty-fifth Be site, Be is bonded in a 12-coordinate geometry to ten Be and two Os atoms. There are two shorter (2.04 Å) and two longer (2.16 Å) Be–Be bond lengths. There are one shorter (2.41 Å) and one longer (2.44 Å) Be–Os bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Os atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Os2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.15 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Be–Os bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Os atoms to form a mixture of distorted corner, edge, and face-sharing BeBe10Os2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.15 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.43 Å) Be–Os bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Os sites. In the first Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Os site, Os is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Os site, Os is bonded in a 12-coordinate geometry to twelve Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Elucidating Gas Reduction Effects of Organosilicon Additives in Lithium-Ion Batteries

Lithium-ion batteries (LIBs) with nonaqueous liquid electrolytes are prone to gas generation at elevated voltages and temperatures, degrading battery performance and posing serious safety risks. Organosilicon (OS) additives are an emerging candidate solution for gassing problems in LIBs, but a detailed understanding of their functional mechanisms remains elusive. In this work, we present a combined computational and experimental study to elucidate the gasreducing effects of OS additives. Cell volume measurements and gas chromatography–mass spectrometry reveal that OS additives can substantially reduce gas evolution in LIBs, particularly CO 2 regardless of source. Through density functional theory calculations, we identify multiple plausible pathways for CO 2 evolution, including (1) nucleophile-induced ring-opening of ethylene carbonate (EC) and the subsequent electro-oxidation and (2) direct electro-oxidation of lithium carbonate (Li 2 CO 3 ). Correspondingly, we find that OS additives function via two primary mechanisms: (1) scavenging of nucleophiles such as superoxide (O 2 •– ), peroxide (O 2 2– ), and carbonate ion (CO 3 2– ); (2) oligomerization with ethylene carbonate oxide ion and ethylene dicarbonate ion. Moreover, we discover that OS additives possess strong lithium coordination affinity, which helps further reduce the nucleophilic reaction energies and hence increases their nucleophile-scavenging efficiency. Finally, we provide a mechanistic interpretation for the enhanced gasreduction effects observed with fluorinated OS compounds, corroborated by surface analysis results from X-ray photoelectron spectroscopy. Our study offers the first molecular-level insights into how OS additives contribute to reduced gas formation in LIBs, paving the way for improved safety and performance of LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Ta3Os2 by Materials Project

Ta3Os2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and seven Os atoms. There are two shorter (2.74 Å) and one longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.92–3.29 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to three Ta and eight Os atoms. There are two shorter (2.75 Å) and one longer (2.84 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–3.19 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.86 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four Os atoms. There are a spread of Ta–Os bond distances ranging from 2.79–2.85 Å. In the fifth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Ta–Ta bond lengths. There are a spread of Ta–Os bond distances ranging from 2.85–2.90 Å. In the sixth Ta site, Ta is bonded in a 2-coordinate geometry to seven Os atoms. There are a spread of Ta–Os bond distances ranging from 2.53–2.89 Å. In the seventh Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Ta and five Os atoms. There are a spread of Ta–Os bond distances ranging from 2.84–2.90 Å. There are five inequivalent Os sites. In the first Os site, Os is bonded to six Ta and six Os atoms to form distorted OsTa6Os6 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa6Os6 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. There are four shorter (2.63 Å) and two longer (2.81 Å) Os–Os bond lengths. In the second Os site, Os is bonded to eight Ta and four equivalent Os atoms to form OsTa8Os4 cuboctahedra that share corners with sixteen OsTa9Os3 cuboctahedra, edges with two equivalent OsTa8Os4 cuboctahedra, and faces with four equivalent OsTa9Os3 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the third Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa8Os4 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa6Os6 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.86 Å) Os–Os bond lengths. In the fourth Os site, Os is bonded to nine Ta and three Os atoms to form distorted OsTa9Os3 cuboctahedra that share corners with eleven OsTa6Os6 cuboctahedra, edges with three equivalent OsTa9Os3 cuboctahedra, and faces with seven OsTa8Os4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.84 Å) Os–Os bond lengths. In the fifth Os site, Os is bonded in a distorted linear geometry to five Ta and five Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Os(CO)12 by Materials Project

Os(Fe(CO)3)2(CO)6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules, four osmium molecules, and eight Fe(CO)3 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In six of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Beta decay of the axially asymmetric ground state of 192 Re

The β decay of 192 75 Re 117 , which lies near the boundary between the regions of predicted prolate and oblate deformations, has been investigated using the KEK Isotope Separation System (KISS) in RIKEN Nishina Center. This is the first case in which a low-energy beam of rhenium isotope has been successfully extracted from an argon gas-stopping cell using a laser-ionization technique, following production via multi-nucleon transfer between heavy ions. The ground state of 192 Re has been assigned J π = (0⁻) based on the observed β feedings and deduced logft values towards the 0⁺ and 2⁺ states in 192 Os, which is known as a typical γ-soft nucleus. Furthermore, the shape transition from axial symmetry to axial asymmetry in the Re isotopes is discussed from the viewpoint of single-particle structure using the nuclear Skyrme-Hartree-Fock model.

192Re↗