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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbMgSn by Materials Project

TbMgSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg, four equivalent Tb, and four equivalent Sn atoms to form distorted MgTb4Mg4Sn4 cuboctahedra that share corners with four equivalent MgTb4Mg4Sn4 cuboctahedra, corners with four equivalent TbMg4Sn5 square pyramids, edges with eight equivalent TbMg4Sn5 square pyramids, faces with eight equivalent MgTb4Mg4Sn4 cuboctahedra, and faces with four equivalent TbMg4Sn5 square pyramids. All Mg–Mg bond lengths are 3.12 Å. All Mg–Tb bond lengths are 3.46 Å. All Mg–Sn bond lengths are 3.09 Å. Tb is bonded to four equivalent Mg and five equivalent Sn atoms to form distorted TbMg4Sn5 square pyramids that share corners with four equivalent MgTb4Mg4Sn4 cuboctahedra, corners with eight equivalent TbMg4Sn5 square pyramids, edges with eight equivalent MgTb4Mg4Sn4 cuboctahedra, edges with four equivalent TbMg4Sn5 square pyramids, faces with four equivalent MgTb4Mg4Sn4 cuboctahedra, and faces with five equivalent TbMg4Sn5 square pyramids. All Tb–Sn bond lengths are 3.16 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMn3 by Materials Project

TbMn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve Mn atoms to form a mixture of face and corner-sharing TbMn12 cuboctahedra. All Tb–Mn bond lengths are 2.98 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Tb and eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.66–3.29 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Tb and eight Mn atoms. All Mn–Mn bond lengths are 2.76 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Tb and eight Mn atoms. There are one shorter (2.66 Å) and one longer (3.29 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2CuIr by Materials Project

Tb2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cu atoms. All Tb–Ir bond lengths are 3.00 Å. All Tb–Cu bond lengths are 3.00 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2IrAu by Materials Project

Tb2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Tb–Ir bond lengths are 3.06 Å. All Tb–Au bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPu3 by Materials Project

Pu3Tb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.40–3.53 Å. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve equivalent PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. Tb is bonded to twelve Pu atoms to form TbPu12 cuboctahedra that share corners with six equivalent TbPu12 cuboctahedra, corners with twelve PuTb4Pu8 cuboctahedra, edges with eighteen PuTb4Pu8 cuboctahedra, faces with eight equivalent TbPu12 cuboctahedra, and faces with twelve PuTb4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbZn12 by Materials Project

TbZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to twenty Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Tb and ten Zn atoms to form a mixture of corner, edge, and face-sharing ZnTb2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.72 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.95 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Tb and nine Zn atoms. The Zn–Zn bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2CuAg by Materials Project

Tb2AgCu is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cu atoms. All Tb–Ag bond lengths are 3.16 Å. All Tb–Cu bond lengths are 3.03 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ge13Ir4 by Materials Project

Tb3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Tb–Ir bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.25 Å) Tb–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Tb, two equivalent Ir, and two Ge atoms. There are one shorter (2.65 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al3Co by Materials Project

Tb2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three equivalent Co and nine equivalent Al atoms. All Tb–Co bond lengths are 3.22 Å. There are three shorter (3.12 Å) and six longer (3.20 Å) Tb–Al bond lengths. Co is bonded to six equivalent Tb and six equivalent Al atoms to form CoTb6Al6 cuboctahedra that share corners with six equivalent CoTb6Al6 cuboctahedra, corners with twelve equivalent AlTb6Al4Co2 cuboctahedra, edges with six equivalent CoTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Tb, two equivalent Co, and four equivalent Al atoms to form distorted AlTb6Al4Co2 cuboctahedra that share corners with four equivalent CoTb6Al6 cuboctahedra, corners with fourteen equivalent AlTb6Al4Co2 cuboctahedra, edges with six equivalent AlTb6Al4Co2 cuboctahedra, faces with six equivalent CoTb6Al6 cuboctahedra, and faces with twelve equivalent AlTb6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCu2Ni3 by Materials Project

TbNi3Cu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Cu atoms. All Tb–Ni bond lengths are 3.17 Å. All Tb–Cu bond lengths are 2.85 Å. Ni is bonded to four equivalent Tb, four equivalent Ni, and four equivalent Cu atoms to form a mixture of edge, corner, and face-sharing NiTb4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Cu bond lengths are 2.44 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2AlCu by Materials Project

Tb2CuAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Tb–Cu bond lengths are 3.03 Å. All Tb–Al bond lengths are 3.13 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding Europium and Terbium Speciation and Ion Pairing in Carbonate Complexes Using Advanced Spectroscopy Techniques

Lanthanide (Ln) elements are critical materials that are typically extracted/mined together. Their separation by solvent extraction from acidic media is well known; however, there are few studies in basic media with carbonate anions. We investigated the complexation of Eu(III) and Tb(III) carbonates as solids and solutions in alkaline K2CO3, wherein we sought to access a Tb(IV) carbonate complex through ozonolysis. L3-edge XANES of Eu and Tb carbonate solids, colorless solutions, and a red-hued Tb solution (obtained by ozonolysis) all showed Ln(III) cations. The absence of evidence for a Tb(IV) complex was confirmed through XAS and EPR analyses, despite the solution exhibiting a deep red color. For solids and solutions, EXAFS results indicate molecular Ln(III)-carbonato anions. In terms of the Eu(III) carbonate coordination number, the coordination does not change upon dissolution of the solid sample. Furthermore, EXAFS for the solutions revealed evidence for the association of potassium cations with the Ln(III)-carbonato anions. Furthermore, this direct observation of contact ion pairing by EXAFS at room temperature is rare. The insights into Ln(III) carbonate complexation and solution speciation afforded by XANES-EXAFS, FT-IR, and EPR provides perspectives that serve as benchmarks for future computational and experimental efforts focused on caustic-side solvent extraction of Ln(III) ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tre-DST: A Drug Susceptibility Test for Mycobacterium tuberculosis Using Solvatochromic Trehalose Probes

In 2024, an estimated 10 million people developed Tuberculosis (TB), nearly half a million of whom were infected with drug-resistant tuberculosis (DR-TB). Early detection of infection and drug resistance enables rapid engagement in effective care. Bacterial culture and nucleic acid testing remain the primary diagnostic methods, with smear microscopy being phased out. However, these methods present significant limitations for diagnosing drug resistance, such as lengthy time-to-result for phenotypic tests, as well as the need for prior knowledge of resistance mutations and prohibitive cost for molecular tests. To address this, we developed a rapid phenotypic TB drug susceptibility test, termed Tre-DST, based on novel metabolically incorporated trehalose probes, which specifically detect live mycobacteria. We used the nonpathogenic Mycobacterium smegmatis and the virulence-attenuated Mycobacterium tuberculosis (Mtb) H37Ra or auxotrophic Mtb to demonstrate a strong correlation between cost-effective plate reader results and flow cytometry data, suggesting that the plate reader is a suitable fluorescence detector for Tre-DST. We determined that adding a 1-week incubation step allowed Mtb samples originally seeded at 10 4 CFU/mL to become detectable, over 2 weeks earlier than colony-forming unit analysis. We found that Tre-DST reports on drug susceptibility in a drug-agnostic manner, demonstrating loss of fluorescence with frontline TB drugs as well as the newer drug bedaquiline. Tre-DST distinguished RIF- and INH-resistant auxotrophs from susceptible controls and accurately reported the resistance activity. Ultimately, because Tre-DST is agnostic to mechanisms of drug resistance, this assay is likely compatible with all WHO-recommended and future DR-TB drugs as a diagnostic in reference laboratories.

diagnostics↗
DOE OSTI2021

Dopant site-dependent luminescence from rare-earth doped dibarium octafluorohafnate Ba 2 HfF 8 nanocubes for radiation detection

Development of new host materials containing heavy elements for radiation detection is highly desirable. In this work, dibarium octafluorohafnate, Ba 2 HfF 8 , doped with rare-earth ions, was synthesized as cube-shaped nanocrystals via a facile hydrothermal method. The host lattice contains two Ba 2+ crystallographic sites, and dopants on these sites exhibit site-dependent photoluminescence (PL), cathodoluminescence (CL) and X-ray excited radioluminescence (RL) characteristics. Single doping contents were optimized as 25 mol% Tb 3+ and 5 mol% Eu 3+ . In Ba 2 HfF 8 :Tb 3+ –Eu 3+ codoped nanocrystals, preferrable occupation of Eu 3+ and Tb 3+ at two different Ba 2+ sites in the host lattice was observed. The nanocubes exhibited enhanced emissions over micron sized particles. In PL, the presence of Tb3+ ions significantly enhanced the emission intensity of Eu 3+ ions due to energy transfer from the Tb 3+ to Eu 3+ ions, while under high-energy irradiation in CL or RL, Tb 3+ emission was intensified. X-ray induced RL with afterglow in seconds was observed. Finally, it was found that the codoped sample showed higher sensitivity than the singly doped sample, indicating that codoping is an effective strategy to develop a scintillator with this host structure for high-energy radiation detection.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

The effect of rare earth (RE 3+ ) ionic radii on transparent lanthanide-tellurite glass-ceramics: correlation between ‘hole-formalism’ and crystallization

Rare earth (RE) doped transparent tellurite glass-ceramics (GCs) are widely explored for their application as advanced photonic materials. Specifically, the growth of RE based “anti-glass” crystalline phases in transparent GCs enhances their effective functionality. Enormous studies on the properties of GCs revealed that optimization of glass composition and heat-treatment schedule are the foremost factors that affect the transparency of the GCs. Nevertheless, the direct effect of RE 3+ ions on the crystallization mechanism of glass has hardly been reported. Therefore, a base glass of the composition La 2 O 3 –Gd 2 O 3 –TiO 2 –TeO 2 (LGTT) is doped with RE 3+ ions (Ce 3+ , Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Tb 3+ , and Dy 3+ ) with varied ionic radii. Rietveld refinement from XRD of GCs confirms that (La/Gd) 2 Te 6 O 15 phases are precipitated, where dopants Ce, Pr and Nd occupy La sites, while Sm, Eu, Tb, and Dy occupy Gd sites. The configurational heat-capacity (ΔC p ) from DSC is found to be lower for larger ionic radii REs (Ce, Pr, Nd) than smaller ionic radii REs (Sm, Eu, Tb, Dy) thereby exhibiting higher chemical ordering followed by faster crystal growth rate in the former. However, the transparency retention profile of different RE-doped GCs follows the trend Eu:Tb > Sm:Dy > Nd > Pr > Ce, confirming the ionic radii effect. In addition to the ionic radii effect, in this work, we propose a ‘Hole-Formalism’ concept to explain the observed trend. It is further corroborated with an identical neutron diffraction pattern and ΔC p values for these ion pairs Sm 3+ : Dy 3+ (4f 5 : 4f 9 ) and Eu 3+ : Tb 3+ (4f 6 : 4f 8 ) results in a similar crystallization mechanism, transmission profile and fine-scale microstructures of these RE-based tellurite GCs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCu5 by Materials Project

TbCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.24 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tb and eight Cu atoms to form a mixture of edge, corner, and face-sharing CuTb4Cu8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.52 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Cu–Cu bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbRh5 by Materials Project

TbRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Tb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Tb and six equivalent Rh atoms. All Rh–Rh bond lengths are 2.64 Å. In the second Rh site, Rh is bonded to four equivalent Tb and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhTb4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al6Si4Pt by Materials Project

Tb2PtAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded to six Si atoms to form TbSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent TbSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.95 Å) and three longer (2.98 Å) Tb–Si bond lengths. Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.54 Å) and two longer (2.55 Å) Pt–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to one Pt and three equivalent Si atoms to form AlSi3Pt tetrahedra that share corners with three equivalent TbSi6 octahedra, corners with ten AlSiPt3 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Si bond lengths are 2.56 Å. In the second Al site, Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent TbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent TbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.50 Å) and one longer (2.54 Å) Al–Si bond lengths. In the third Al site, Al is bonded to three equivalent Pt and one Si atom to form distorted AlSiPt3 tetrahedra that share corners with three equivalent TbSi6 octahedra, corners with twelve AlSiPt3 tetrahedra, and edges with six AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.62 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Tb and four Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Tb and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiTb3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗