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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La20Os12C13 by Materials Project

La20Os12C13 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to two equivalent Os2- and three C+2.77- atoms. Both La–Os bond lengths are 3.26 Å. There are a spread of La–C bond distances ranging from 2.71–3.00 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Os2- and two C+2.77- atoms. Both La–Os bond lengths are 3.24 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) La–C bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to two Os2- and two C+2.77- atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) La–Os bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) La–C bond lengths. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to two Os2- and three C+2.77- atoms. There are one shorter (3.23 Å) and one longer (3.24 Å) La–Os bond lengths. There are a spread of La–C bond distances ranging from 2.72–3.02 Å. In the fifth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) La–C bond lengths. In the sixth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. All La–C bond lengths are 2.66 Å. In the seventh La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. All La–C bond lengths are 2.65 Å. In the eighth La3+ site, La3+ is bonded in a trigonal planar geometry to three C+2.77- atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) La–C bond lengths. There are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two C+2.77- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. In the second Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two C+2.77- atoms. Both Os–C bond lengths are 1.93 Å. In the third Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two C+2.77- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Os–C bond length. In the fourth Os2- site, Os2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two C+2.77- atoms. Both Os–C bond lengths are 1.92 Å. There are seven inequivalent C+2.77- sites. In the first C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. In the third C+2.77- site, C+2.77- is bonded to four La3+ and two Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. In the fourth C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth C+2.77- site, C+2.77- is bonded to four La3+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth C+2.77- site, C+2.77- is bonded to four La3+ and two Os2- atoms to form a mixture of edge and corner-sharing CLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh C+2.77- site, C+2.77- is bonded to six La3+ atoms to form corner-sharing CLa6 octahedra. The corner-sharing octahedra tilt angles range from 1–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Os(Se2Cl)2 by Materials Project

Re2Os(Se2Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Os(Se2Cl)2 sheet oriented in the (1, -1, 0) direction. there are four inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2- and five Se2- atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Os bond lengths. There are one shorter (2.53 Å) and three longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.49 Å. In the third Re6+ site, Re6+ is bonded in a 5-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.50–2.58 Å. The Re–Cl bond length is 2.51 Å. In the fourth Re6+ site, Re6+ is bonded in a 1-coordinate geometry to two equivalent Os2-, four Se2-, and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Os bond lengths. There are a spread of Re–Se bond distances ranging from 2.52–2.56 Å. The Re–Cl bond length is 2.37 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.37 Å. In the second Os2- site, Os2- is bonded in a 1-coordinate geometry to four Re6+, four Se2-, and one Cl1- atom. There are a spread of Os–Se bond distances ranging from 2.51–2.53 Å. The Os–Cl bond length is 2.37 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to two Re6+ and one Os2- atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re6+ and one Os2- atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+ and one Os2- atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Re6+ and one Os2- atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+ and one Os2- atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re6+ and one Os2- atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re6+ and one Os2- atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re6+, one Os2-, and one Cl1- atom. The Se–Cl bond length is 3.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re6+ atoms.

36 MATERIALS SCIENCE↗
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 OSTI2026

Multisite Field Evaluation of Oil Accumulation and Agronomic Performance in Grain and Sweet Sorghums Engineered for Lipid Hyperaccumulation

Oil sorghum (OS) has been developed by engineering grain (TX430) and sweet (Ramada) genetic backgrounds to accumulate triacylglycerols (TAG) in vegetative tissues as an energy-dense feedstock for sustainable aviation fuel (SAF) and other biofuels. This study evaluated two TX430 OS lines (TxHO-2, TxHO-3) and two Ramada OS lines (RmHO-1, RmHO-2) alongside wild-type (WT) lines in NE and IL over 2 years (2023–2024) to quantify genotype × environment effects on agronomic performance and TAG accumulation. Across four environments, TX430 OS lines showed average TAG concentrations of 15.0 g kg −1 in leaves and 12.8 g kg −1 in stems, approximately 19-fold higher than WT. Ramada OS lines accumulated 26.1 g kg −1 in leaves and 12.3 g kg −1 in stems, approximately 25-fold and 13-fold increases over WT, respectively. OS lines in TX430 exhibited an 18% reduction in biomass (8.4 vs. 9.9 Mg ha −1 for WT), while Ramada OS lines had similar WT biomass (18.3 vs. 19.9 Mg ha −1 for WT). Among TX430 OS lines, TxHO-2 achieved the highest TAG yield (190 kg ha −1 ), while RmHO-1 led the Ramada lines (335 kg ha −1 ) due to higher biomass and similar TAG concentration. Enhanced TAG accumulation increased N, P, and K removal in TX430 lines but not in Ramada lines. Structural carbohydrate and ash concentration were unaffected. Overall, results confirm vegetative lipid accumulation as a viable strategy for high-biomass sorghum, supporting its potential as a dual-purpose feedstock for SAF. Future work should focus on minimizing biomass yield penalties and improving nutrient use efficiency in oil sorghum systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Prediction of Research/Motor Octane Number and Octane Sensitivity Using Artificial Neural Networks

Octane sensitivity (OS), dfined as the research octane number (RON) minus the motor octane number (MON) of a given fuel, has gained interest among researchers due to its apparent ffect on knocking conditions in internal combustion engines. Compounds with a high OS enable higher efficiencies, especially with respect to advanced compression ignition engines. RON/MON must be experimentally tested to determine OS; however, the experimental methods utilized require a substantial amount of time, a significant monetary investment, and specialized equipment. To this end, predictive computational models trained with existing experimental data and molecular properties would allow for the preemptive screening of compounds prior to performing these experiments. The present work proposes two methods for predicting the OS of a given compound: using artficial neural networks (ANNs) trained with quantitative structure-property relationship (QSPR) descriptors to predict RON and MON individually to compute OS from RON/MON predictions (derived octane sensitivity, dOS), and using an ANN trained with QSPR descriptors to directly predict OS. ANNs trained to predict RON and MON achieved test set root-mean-square errors (RMSEs) of 10.499 and 7.551 respectively. dOS calculations were found to have a test set RMSE of 6.432 while predicting OS directly resulted in a test set RMSE of 7.019, showing it is more bene cial to obtain OS from RON/MON predictions than predicting it directly. Furthermore, relationships between individual QSPR descriptors and RON/MON/OS are discussed, highlighting correlations between specfic molecular features and these properties.

09 BIOMASS FUELS↗
NASA NTRS2020

Dynamic Modeling, Simulation, and Analysis of Orbiting Sample Capture for Potential Mars Sample Return

The current notional architecture for the Mars Sample Return (MSR) campaign would require autonomous on-orbit rendezvous and capture of a sample container after it has been delivered to Mars orbit by a preceding MSR mission. As part of the complete orbital payload known as the Capture, Contain, and Return System (CCRS), a concept has been developed for autonomously sensing and capturing this Orbiting Sample (OS) container. The concept, comprised of a capture mechanism and multiple optical break-beam arrays, would detect and enclose the OS into CCRS, and engage a dust-tight seal to prevent the escape of the OS or other unsterilized particles. A challenging goal for the system is to close the lid prior to the OS coming into physical contact after entering CCRS in order to reduce the risk of unsterilized Mars particles on the surface of the OS from contaminating the outside of the spacecraft. The mechanical and sensor performance requirements were driven by the broader architecture of CCRS, OS rendezvous parameters, and Planetary Protection requirements regarding the interaction and handling of the OS. The mechanism and break-beam array concepts were designed accordingly, and kinematic simulations of the mechanism’s behavior, combined with a Monte-Carlo simulation of OS rendezvous/collision behaviors and corresponding breakbeam sensor responses verify compliance.

Ishigo, Alyssa↗
DOE OSTI2020

Materials Data on Os2(CO)7 by Materials Project

Os(CO)3Os(CO)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.57+ atoms. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. There are three inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- 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+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.57+ atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Os–C bond length. There are four inequivalent C+2.57+ sites. In the first C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.57+ site, C+2.57+ is bonded in a distorted single-bond geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.57+ site, C+2.57+ is bonded in a linear geometry to one Os2- 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+2.57+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6OsI10 by Materials Project

Y6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing YOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Os bond length is 2.70 Å. There are a spread of Y–I bond distances ranging from 3.11–3.37 Å. In the second Y site, Y is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing YOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Os bond length is 2.70 Å. There are a spread of Y–I bond distances ranging from 3.06–3.40 Å. In the third Y site, Y is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing YOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Os bond length is 2.78 Å. There are a spread of Y–I bond distances ranging from 3.03–3.32 Å. Os is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os3(CO)10 by Materials Project

H2Os3(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two OsH(CO)3 clusters. In each Os(CO)4 cluster, Os2- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Os–C bond length. 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 Os2- 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 Os2- 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 Os2- 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 Os2- 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 OsH(CO)3 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.86 Å. In the second Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. There are six inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os2- 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 Os2- 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 Os2- 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 Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. There are six 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Os3 by Materials Project

Th7Os3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Os atoms. Both Th–Os bond lengths are 2.87 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are two shorter (2.89 Å) and one longer (3.05 Å) Th–Os bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Os atoms. All Th–Os bond lengths are 2.95 Å. Os is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3OsI3 by Materials Project

Pr3I3Os crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Os and four I atoms to form distorted PrOs2I4 octahedra that share corners with four equivalent PrOs3I3 octahedra and edges with eight PrOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. Both Pr–Os bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Os and five I atoms. The Pr–Os bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Os and three I atoms to form a mixture of distorted edge and corner-sharing PrOs3I3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Pr–Os bond lengths are 2.92 Å. There are one shorter (3.50 Å) and two longer (3.61 Å) Pr–I bond lengths. Os is bonded to six Pr atoms to form OsPr6 octahedra that share corners with four equivalent IPr5 trigonal bipyramids, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. There are three inequivalent I sites. In the first I site, I is bonded to five Pr atoms to form distorted IPr5 trigonal bipyramids that share corners with four equivalent OsPr6 octahedra, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO7 by Materials Project

Na2OsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. Os is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Os–O bond distances ranging from 1.75–1.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Os atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na and one Os atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Os atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a water-like geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsXe2O3F14 by Materials Project

Xe2OsO3F14 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Xe2OsO3F14 clusters. Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.44 Å. Os is bonded in a distorted octahedral geometry to three O and three F atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are one shorter (2.00 Å) and two longer (2.09 Å) Os–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Os atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Os atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2OsO8 by Materials Project

Na2OsO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent OsO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent OsO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Os is bonded to five O atoms to form OsO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.91 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Os atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Os atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Os atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Os atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB6(Os2Rh)3 by Materials Project

Ti2FeB6(Os2Rh)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 2-coordinate geometry to eight Os2- and four B1- atoms. There are a spread of Ti–Os bond distances ranging from 2.76–2.82 Å. There are a spread of Ti–B bond distances ranging from 2.36–2.67 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.74 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to four equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.73 Å. There are two shorter (2.21 Å) and one longer (2.42 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.71 Å. There are two shorter (2.21 Å) and one longer (2.40 Å) Os–B bond lengths. Fe3+ is bonded in a distorted L-shaped geometry to four B1- atoms. There are two shorter (2.09 Å) and two longer (2.71 Å) Fe–B bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six B1- atoms. There are two shorter (2.21 Å) and four longer (2.31 Å) Rh–B bond lengths. In the second Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four Os2- and six B1- atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.45 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, six Os2-, and one Fe3+ atom. In the second B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Os2-, two equivalent Fe3+, four equivalent Rh3+, and one B1- atom. The B–B bond length is 2.07 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, two Os2-, four Rh3+, and one B1- atom. The B–B bond length is 1.89 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to six Rh3+ and three B1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7Ir2Os by Materials Project

OsIr2Sn7 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are six shorter (2.78 Å) and two longer (2.79 Å) Os–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.79–2.81 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.78–2.83 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Os, one Ir, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.85–3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to three Ir and four Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to one Os, two Ir, and four Sn atoms. There are one shorter (2.85 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Os and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Os7N19 by Materials Project

K15Os7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four OsN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.71–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.83 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two OsN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.73–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.01 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.65–3.45 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.29 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.25 Å. In the fourteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.59–2.97 Å. In the fifteenth K1+ site, K1+ is bonded to eight N3- atoms to form distorted KN8 hexagonal bipyramids that share corners with two equivalent OsN4 tetrahedra and edges with six OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.49 Å. In the sixteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.33 Å. There are seven inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.79–1.99 Å. In the second Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with three OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.92 Å. In the third Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN8 hexagonal bipyramid, corners with three OsN4 tetrahedra, and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.77–2.01 Å. In the fourth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.89 Å. In the fifth Os6+ site, Os6+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.77–1.96 Å. In the sixth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There is two shorter (1.82 Å) and two longer (1.87 Å) Os–N bond length. In the seventh Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.81–1.88 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two Os6+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three K1+ and two Os6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Os6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Os6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five K1+ and one Os6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Os6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four K1+ and one Os6+ atom. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four K1+ and two Os6+ atoms. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and two Os6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Os6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6OsI10 by Materials Project

Tb6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.04–3.37 Å. In the second Tb site, Tb is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.71 Å. There are a spread of Tb–I bond distances ranging from 3.05–3.40 Å. In the third Tb site, Tb is bonded to one Os and five I atoms to form a mixture of edge and corner-sharing TbOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tb–Os bond length is 2.74 Å. There are a spread of Tb–I bond distances ranging from 3.11–3.35 Å. Os is bonded in an octahedral geometry to six Tb atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Tb atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Tb atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Tb atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.

36 MATERIALS SCIENCE↗