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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaIr by Materials Project

IrTa is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.79–2.87 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Ta–Ir bond distances ranging from 2.77–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGe2Ir by Materials Project

YIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Y–Ir bond lengths. There are a spread of Y–Ge bond distances ranging from 2.96–3.50 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Y–Ir bond lengths are 3.19 Å. There are a spread of Y–Ge bond distances ranging from 3.27–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Y and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ir3 by Materials Project

Tm5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to five Ir atoms to form distorted TmIr5 trigonal bipyramids that share corners with four equivalent TmIr4 tetrahedra, corners with eleven equivalent TmIr5 trigonal bipyramids, an edgeedge with one TmIr4 tetrahedra, edges with six equivalent TmIr5 trigonal bipyramids, and faces with two equivalent TmIr5 trigonal bipyramids. There are a spread of Tm–Ir bond distances ranging from 2.86–3.09 Å. In the second Tm site, Tm is bonded to four equivalent Ir atoms to form TmIr4 tetrahedra that share corners with sixteen equivalent TmIr5 trigonal bipyramids, edges with two equivalent TmIr4 tetrahedra, and edges with four equivalent TmIr5 trigonal bipyramids. All Tm–Ir bond lengths are 2.82 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tm atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe2Ir by Materials Project

SmIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Sm–Ir bond lengths are 3.22 Å. There are a spread of Sm–Ge bond distances ranging from 3.31–3.44 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. All Sm–Ir bond lengths are 3.28 Å. There are a spread of Sm–Ge bond distances ranging from 2.99–3.50 Å. Ir is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Sm and two equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScPIr by Materials Project

ScIrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five P atoms. There are two shorter (2.89 Å) and four longer (3.05 Å) Sc–Ir bond lengths. There are one shorter (2.67 Å) and four longer (2.75 Å) Sc–P bond lengths. Ir is bonded to six equivalent Sc, two equivalent Ir, and four P atoms to form a mixture of distorted face, edge, and corner-sharing IrSc6P4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ir atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ir3 by Materials Project

Ho5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to five Ir atoms to form distorted HoIr5 trigonal bipyramids that share corners with four equivalent HoIr4 tetrahedra, corners with eleven equivalent HoIr5 trigonal bipyramids, an edgeedge with one HoIr4 tetrahedra, edges with six equivalent HoIr5 trigonal bipyramids, and faces with two equivalent HoIr5 trigonal bipyramids. There are a spread of Ho–Ir bond distances ranging from 2.88–3.12 Å. In the second Ho site, Ho is bonded to four equivalent Ir atoms to form HoIr4 tetrahedra that share corners with sixteen equivalent HoIr5 trigonal bipyramids, edges with two equivalent HoIr4 tetrahedra, and edges with four equivalent HoIr5 trigonal bipyramids. All Ho–Ir bond lengths are 2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Ir3 by Materials Project

Tb5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to five Ir atoms to form distorted TbIr5 trigonal bipyramids that share corners with four equivalent TbIr4 tetrahedra, corners with eleven equivalent TbIr5 trigonal bipyramids, an edgeedge with one TbIr4 tetrahedra, edges with six equivalent TbIr5 trigonal bipyramids, and faces with two equivalent TbIr5 trigonal bipyramids. There are a spread of Tb–Ir bond distances ranging from 2.90–3.16 Å. In the second Tb site, Tb is bonded to four equivalent Ir atoms to form TbIr4 tetrahedra that share corners with sixteen equivalent TbIr5 trigonal bipyramids, edges with two equivalent TbIr4 tetrahedra, and edges with four equivalent TbIr5 trigonal bipyramids. All Tb–Ir bond lengths are 2.87 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ir3 by Materials Project

Dy5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to five Ir atoms to form distorted DyIr5 trigonal bipyramids that share corners with four equivalent DyIr4 tetrahedra, corners with eleven equivalent DyIr5 trigonal bipyramids, an edgeedge with one DyIr4 tetrahedra, edges with six equivalent DyIr5 trigonal bipyramids, and faces with two equivalent DyIr5 trigonal bipyramids. There are a spread of Dy–Ir bond distances ranging from 2.89–3.14 Å. In the second Dy site, Dy is bonded to four equivalent Ir atoms to form DyIr4 tetrahedra that share corners with sixteen equivalent DyIr5 trigonal bipyramids, edges with two equivalent DyIr4 tetrahedra, and edges with four equivalent DyIr5 trigonal bipyramids. All Dy–Ir bond lengths are 2.85 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Ir3 by Materials Project

Y5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ir atoms to form distorted YIr5 trigonal bipyramids that share corners with four equivalent YIr4 tetrahedra, corners with eleven equivalent YIr5 trigonal bipyramids, an edgeedge with one YIr4 tetrahedra, edges with six equivalent YIr5 trigonal bipyramids, and faces with two equivalent YIr5 trigonal bipyramids. There are a spread of Y–Ir bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded to four equivalent Ir atoms to form YIr4 tetrahedra that share corners with sixteen equivalent YIr5 trigonal bipyramids, edges with two equivalent YIr4 tetrahedra, and edges with four equivalent YIr5 trigonal bipyramids. All Y–Ir bond lengths are 2.86 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Ir3 by Materials Project

Pr5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to five Ir atoms to form distorted PrIr5 trigonal bipyramids that share corners with four equivalent PrIr4 tetrahedra, corners with eleven equivalent PrIr5 trigonal bipyramids, an edgeedge with one PrIr4 tetrahedra, edges with six equivalent PrIr5 trigonal bipyramids, and faces with two equivalent PrIr5 trigonal bipyramids. There are a spread of Pr–Ir bond distances ranging from 2.99–3.27 Å. In the second Pr site, Pr is bonded to four equivalent Ir atoms to form PrIr4 tetrahedra that share corners with sixteen equivalent PrIr5 trigonal bipyramids, edges with two equivalent PrIr4 tetrahedra, and edges with four equivalent PrIr5 trigonal bipyramids. All Pr–Ir bond lengths are 2.97 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Pr atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbIr by Materials Project

IrNb is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Ir atoms to form a mixture of distorted corner, edge, and face-sharing NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.80–2.86 Å. In the second Nb site, Nb is bonded to eight Ir atoms to form a mixture of distorted corner, edge, and face-sharing NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Nb atoms to form a mixture of distorted corner, edge, and face-sharing IrNb8 cuboctahedra. In the second Ir site, Ir is bonded to eight Nb atoms to form a mixture of distorted corner, edge, and face-sharing IrNb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ir3 by Materials Project

La5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five Ir atoms to form distorted LaIr5 trigonal bipyramids that share corners with four equivalent LaIr4 tetrahedra, corners with eleven equivalent LaIr5 trigonal bipyramids, an edgeedge with one LaIr4 tetrahedra, edges with six equivalent LaIr5 trigonal bipyramids, and faces with two equivalent LaIr5 trigonal bipyramids. There are a spread of La–Ir bond distances ranging from 3.01–3.31 Å. In the second La site, La is bonded to four equivalent Ir atoms to form LaIr4 tetrahedra that share corners with sixteen equivalent LaIr5 trigonal bipyramids, edges with two equivalent LaIr4 tetrahedra, and edges with four equivalent LaIr5 trigonal bipyramids. All La–Ir bond lengths are 2.99 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight La atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGe2Ir by Materials Project

DyIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Dy–Ir bond lengths are 3.18 Å. There are a spread of Dy–Ge bond distances ranging from 3.27–3.40 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.24 Å) and two longer (3.27 Å) Dy–Ir bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.95–3.48 Å. Ir is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Dy and two equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgIr by Materials Project

LiMgIr crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ir atoms to form LiIr4 tetrahedra that share corners with sixteen MgIr4 tetrahedra and edges with six equivalent LiIr4 tetrahedra. All Li–Ir bond lengths are 2.57 Å. In the second Li site, Li is bonded to four equivalent Ir atoms to form distorted LiIr4 tetrahedra that share corners with eight equivalent LiIr4 tetrahedra, corners with eight MgIr4 tetrahedra, edges with two equivalent LiIr4 tetrahedra, and edges with four equivalent MgIr4 tetrahedra. All Li–Ir bond lengths are 2.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ir atoms to form MgIr4 tetrahedra that share corners with sixteen LiIr4 tetrahedra and edges with six equivalent MgIr4 tetrahedra. All Mg–Ir bond lengths are 2.68 Å. In the second Mg site, Mg is bonded to four equivalent Ir atoms to form distorted MgIr4 tetrahedra that share corners with eight LiIr4 tetrahedra, corners with eight equivalent MgIr4 tetrahedra, edges with two equivalent MgIr4 tetrahedra, and edges with four equivalent LiIr4 tetrahedra. All Mg–Ir bond lengths are 2.65 Å. Ir is bonded in a body-centered cubic geometry to four Li and four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ir3 by Materials Project

Er5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to five Ir atoms to form distorted ErIr5 trigonal bipyramids that share corners with four equivalent ErIr4 tetrahedra, corners with eleven equivalent ErIr5 trigonal bipyramids, an edgeedge with one ErIr4 tetrahedra, edges with six equivalent ErIr5 trigonal bipyramids, and faces with two equivalent ErIr5 trigonal bipyramids. There are a spread of Er–Ir bond distances ranging from 2.87–3.11 Å. In the second Er site, Er is bonded to four equivalent Ir atoms to form ErIr4 tetrahedra that share corners with sixteen equivalent ErIr5 trigonal bipyramids, edges with two equivalent ErIr4 tetrahedra, and edges with four equivalent ErIr5 trigonal bipyramids. All Er–Ir bond lengths are 2.83 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

IFNgamma-inducible CXCL10/CXCR3 axis alters the sensitivity of HEp-2 cells to ionizing radiation

Highlights: • IFNgamma/CXCL10/CXCR3 are necessary for effective IR-induced HEp-2 cell killing. • Local IR showed fewer effects on tumor burden in mice carrying CXCL10-KO xenografts. • Loss of CXCL10 showed blockage in the G0/G1 phase when exposed to a moderate dose of IR. Radiotherapy is a conventional approach for anti-cancer treatment, killing tumor cells through damaging cellular DNA. While increasing studies have demonstrated that tumors generated the tolerance to radiation and tumor immune system was found to be correlated to radiotherapy resistance. Therefore, it is critical to identify potential immune factors associated with the efficacy of radiotherapy. Here in this study, we evaluated the sensitivities of different tumor cells to radiation and determined HEp-2 cells as the radio-resistant tumor cells for further investigation. IFNgamma as a key regulator of host immune response showed the potential to sensitize tumors to ionizing radiation (IR). Besides, IFNgamma-induced CXC chemokine ligand 10 (CXCL10) was found to be necessary for effective IR-induced killing of cultured HEp-2 cells. Increased clonogenic survival was observed in CXCL10-depleted HEp-2 cells and CXCL10-KO cells. Additionally, the loss of CXCL10 in HEp-2 cells showed less progression of the G0/G1 phase to G2/M when exposed to IR (8 Gy). Local IR (20 Gy) to nude mice bearing HEp-2 tumors significantly reduced tumor burden, while fewer effects on tumor burden in mice carrying CXCL10-KO tumors were observed. We furtherly evaluated the possible roles the chemokine receptor CXCR3 plays in mediating the sensitivity of cultured HEp-2 cells to IR. Altered expression of CXCR3 in HEp-2 cells affected IR-induced killing of HEp-2 cells. Our data suggest the IFNgamma-activated CXCL10/CXCR3 axis may contribute to the effective radiation-induced killing of HEp-2 cells in vitro.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2021

Catalytic CO Oxidation on MgAl 2 O 4 -Supported Iridium Single Atoms: Ligand Configuration and Site Geometry

Probing and understanding the local chemical environment of an active site is essential for designing high-performance single-atom catalysts (SACs). Density functional theory (DFT) calculations were performed to investigate the ligand configuration and site geometry of MgAl 2 O 4 -supported iridium single atoms (Ir-1) toward catalytic carbon monoxide (CO) oxidation. We employed MgAl 2 O 4 (111) and MgAl 2 O 4 (211) as the model substrates with adsorbed Ir single atoms of different site geometries. DFT calculations revealed that the Mg-site on MgAl 2 O 4 (111) and the step site on MgAl 2 O 4 (211) are the most stable adsorption sites for Ir single atoms. Irrespective of site choices, CO oxidation on supported Ir single atoms follows the Eley-Rideal (E-R) mechanism, in which the surface oxygen vacancies close to the Ir single atoms activate molecular O 2 with a negligible barrier and the rate-limiting step is the gas-phase CO directly attacking the O-Ir species that is modulated by a CO ligand. Furthermore, first-principles X-ray absorption near-edge spectra of reaction intermediates along with in situ/operando X-ray absorption spectroscopy (XAS) suggest that Ir single atoms adsorb primarily on the step sites of MgAl 2 O 4 . However, microkinetic modeling predicts that a higher activity can be attained on the equally stable Mg-site, maximizing the population of which in catalyst synthesis might prove fruitful in future studies. Electronic structure analysis indicates that the CO ligand increases the reactivity of adsorbed oxygen atoms bound to Ir single atoms by increasing the antibonding nature of the O-Ir bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Design of a Cryogenic Assembly for Comparing Qubit Infrared Packaging Inefficiencies

It is well known that everything emits infrared (IR) light in the form of thermal radiation. IR radiation on superconducting qubits carries enough energy to cause decoherence and so-called “quasiparticle poisoning.” Therefore, proper IR shielding is needed to keep the qubit in a high-coherence state. However, trying to extract IR-specific information from a qubit is difficult, so a microwave kinetic inductance detector (MKID) can be used instead. We show that the IR shielding inefficiencies of MKID packages can only be compared with other packaging inefficiencies. We create a cryogenic assembly CAD design, consisting of magnetic shield cans, a copper mounting plate and mounts, and an MKID enclosure, which thermalizes the assembly to dilution refrigerator temperatures. Phase 1 of this design involves using a narrowband IR laser source to test the IR shielding of packaging at the laser’s wavelength. When the best IR shielding packaging is determined, the superconducting qubit can replace the MKID, allowing the qubit to avoid decoherence due to IR radiation and boost its performance and coherence lifetime.

Mailliard, Robert J. [Fermilab] (ORCID:00090000277↗