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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3(Ge4Ir)4 by Materials Project

Ba3(IrGe4)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to two equivalent Ir and sixteen Ge atoms. Both Ba–Ir bond lengths are 3.65 Å. There are a spread of Ba–Ge bond distances ranging from 3.53–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ir and sixteen Ge atoms. All Ba–Ir bond lengths are 3.87 Å. There are eight shorter (3.61 Å) and eight longer (3.74 Å) Ba–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Ir, and two Ge atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrClOF6 by Materials Project

(IrF6)2O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorine molecules, four oxygen molecules, and eight IrF6 clusters. In each IrF6 cluster, Ir is bonded in an octahedral geometry to six F atoms. There are a spread of Ir–F bond distances ranging from 1.88–1.90 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom. In the fourth F site, F is bonded in a single-bond geometry to one Ir atom. In the fifth F site, F is bonded in a single-bond geometry to one Ir atom. In the sixth F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIrPt by Materials Project

CeIrPt is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ir and six equivalent Pt atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Ce–Ir bond lengths. All Ce–Pt bond lengths are 3.20 Å. Ir is bonded to six equivalent Ce, two equivalent Ir, and four equivalent Pt atoms to form IrCe6Ir2Pt4 cuboctahedra that share corners with eight equivalent PtCe6Ir4Pt2 cuboctahedra, corners with ten equivalent IrCe6Ir2Pt4 cuboctahedra, edges with six equivalent IrCe6Ir2Pt4 cuboctahedra, faces with six equivalent IrCe6Ir2Pt4 cuboctahedra, and faces with twelve equivalent PtCe6Ir4Pt2 cuboctahedra. Both Ir–Ir bond lengths are 2.74 Å. All Ir–Pt bond lengths are 2.72 Å. Pt is bonded to six equivalent Ce, four equivalent Ir, and two equivalent Pt atoms to form PtCe6Ir4Pt2 cuboctahedra that share corners with eight equivalent IrCe6Ir2Pt4 cuboctahedra, corners with ten equivalent PtCe6Ir4Pt2 cuboctahedra, edges with six equivalent PtCe6Ir4Pt2 cuboctahedra, faces with six equivalent PtCe6Ir4Pt2 cuboctahedra, and faces with twelve equivalent IrCe6Ir2Pt4 cuboctahedra. Both Pt–Pt bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrOsRu by Materials Project

OsRuIr is Copper-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Os is bonded to six equivalent Os, three equivalent Ru, and three equivalent Ir atoms to form OsIr3Os6Ru3 cuboctahedra that share corners with three equivalent RuIr3Os3Ru6 cuboctahedra, corners with three equivalent IrIr6Os3Ru3 cuboctahedra, corners with six equivalent OsIr3Os6Ru3 cuboctahedra, edges with six equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent RuIr3Os3Ru6 cuboctahedra, edges with nine equivalent IrIr6Os3Ru3 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Os–Os bond lengths are 2.73 Å. All Os–Ru bond lengths are 2.67 Å. All Os–Ir bond lengths are 2.75 Å. Ru is bonded to three equivalent Os, six equivalent Ru, and three equivalent Ir atoms to form RuIr3Os3Ru6 cuboctahedra that share corners with three equivalent OsIr3Os6Ru3 cuboctahedra, corners with three equivalent IrIr6Os3Ru3 cuboctahedra, corners with six equivalent RuIr3Os3Ru6 cuboctahedra, edges with six equivalent RuIr3Os3Ru6 cuboctahedra, edges with nine equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent IrIr6Os3Ru3 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å. All Ru–Ir bond lengths are 2.76 Å. Ir is bonded to three equivalent Os, three equivalent Ru, and six equivalent Ir atoms to form IrIr6Os3Ru3 cuboctahedra that share corners with three equivalent OsIr3Os6Ru3 cuboctahedra, corners with three equivalent RuIr3Os3Ru6 cuboctahedra, corners with six equivalent IrIr6Os3Ru3 cuboctahedra, edges with six equivalent IrIr6Os3Ru3 cuboctahedra, edges with nine equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent RuIr3Os3Ru6 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIrOs by Materials Project

CeOsIr is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Os and six equivalent Ir atoms. There are four shorter (3.18 Å) and two longer (3.24 Å) Ce–Os bond lengths. There are four shorter (3.07 Å) and two longer (3.28 Å) Ce–Ir bond lengths. Os is bonded to six equivalent Ce, two equivalent Os, and four equivalent Ir atoms to form OsCe6Ir4Os2 cuboctahedra that share corners with eight equivalent IrCe6Ir2Os4 cuboctahedra, corners with ten equivalent OsCe6Ir4Os2 cuboctahedra, edges with six equivalent OsCe6Ir4Os2 cuboctahedra, faces with six equivalent OsCe6Ir4Os2 cuboctahedra, and faces with twelve equivalent IrCe6Ir2Os4 cuboctahedra. Both Os–Os bond lengths are 2.56 Å. All Os–Ir bond lengths are 2.73 Å. Ir is bonded to six equivalent Ce, four equivalent Os, and two equivalent Ir atoms to form IrCe6Ir2Os4 cuboctahedra that share corners with eight equivalent OsCe6Ir4Os2 cuboctahedra, corners with ten equivalent IrCe6Ir2Os4 cuboctahedra, edges with six equivalent IrCe6Ir2Os4 cuboctahedra, faces with six equivalent IrCe6Ir2Os4 cuboctahedra, and faces with twelve equivalent OsCe6Ir4Os2 cuboctahedra. Both Ir–Ir bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiIr2 by Materials Project

Ir2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.47–2.91 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.93 Å. Si is bonded in a 10-coordinate geometry to ten Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ge3Ir2 by Materials Project

Tb3Ir2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 11-coordinate geometry to four equivalent Ir and seven Ge atoms. There are a spread of Tb–Ir bond distances ranging from 3.00–3.29 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to four equivalent Ir and five Ge atoms. All Tb–Ir bond lengths are 3.10 Å. There are a spread of Tb–Ge bond distances ranging from 3.03–3.14 Å. Ir is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.50–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThIrOs by Materials Project

ThOsIr is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to six equivalent Os and six equivalent Ir atoms. There are four shorter (3.23 Å) and two longer (3.24 Å) Th–Os bond lengths. There are four shorter (3.12 Å) and two longer (3.31 Å) Th–Ir bond lengths. Os is bonded to six equivalent Th, two equivalent Os, and four equivalent Ir atoms to form OsTh6Ir4Os2 cuboctahedra that share corners with eight equivalent IrTh6Ir2Os4 cuboctahedra, corners with ten equivalent OsTh6Ir4Os2 cuboctahedra, edges with six equivalent OsTh6Ir4Os2 cuboctahedra, faces with six equivalent OsTh6Ir4Os2 cuboctahedra, and faces with twelve equivalent IrTh6Ir2Os4 cuboctahedra. Both Os–Os bond lengths are 2.61 Å. All Os–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Th, four equivalent Os, and two equivalent Ir atoms to form IrTh6Ir2Os4 cuboctahedra that share corners with eight equivalent OsTh6Ir4Os2 cuboctahedra, corners with ten equivalent IrTh6Ir2Os4 cuboctahedra, edges with six equivalent IrTh6Ir2Os4 cuboctahedra, faces with six equivalent IrTh6Ir2Os4 cuboctahedra, and faces with twelve equivalent OsTh6Ir4Os2 cuboctahedra. Both Ir–Ir bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.24 Å. All Y–Si bond lengths are 3.25 Å. Ir is bonded in a 9-coordinate geometry to four equivalent Y, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.61 Å. All Ir–Si bond lengths are 2.40 Å. Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GaIr)4 by Materials Project

Sr3(IrGa)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ir and four equivalent Ga atoms. All Sr–Ir bond lengths are 3.24 Å. All Sr–Ga bond lengths are 3.21 Å. Ir is bonded in a 4-coordinate geometry to three equivalent Sr, three equivalent Ir, and four equivalent Ga atoms. All Ir–Ir bond lengths are 2.81 Å. There are one shorter (2.45 Å) and three longer (2.60 Å) Ir–Ga bond lengths. Ga is bonded in a 7-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2SnIr2 by Materials Project

U2Ir2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Ir and four equivalent Sn atoms. There are two shorter (2.77 Å) and four longer (2.94 Å) U–Ir bond lengths. All U–Sn bond lengths are 3.36 Å. Ir is bonded in a 6-coordinate geometry to six equivalent U, one Ir, and two equivalent Sn atoms. The Ir–Ir bond length is 2.90 Å. Both Ir–Sn bond lengths are 3.00 Å. Sn is bonded to eight equivalent U and four equivalent Ir atoms to form a mixture of corner and face-sharing SnU8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Ir by Materials Project

IrAl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve equivalent Al atoms to form face-sharing IrAl12 cuboctahedra. All Ir–Al bond lengths are 2.66 Å. In the second Ir site, Ir is bonded to twelve equivalent Al atoms to form a mixture of distorted face and edge-sharing IrAl12 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.81 Å) Ir–Al bond lengths. Al is bonded in a 4-coordinate geometry to four Ir and seven equivalent Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIrXeF12 by Materials Project

XeIrSbF12 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four XeIrSbF12 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.30 Å) Xe–F bond lengths. Ir is bonded to six F atoms to form IrF6 octahedra that share a cornercorner with one SbF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ir–F bond distances ranging from 1.87–2.03 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one IrF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are five shorter (1.90 Å) and one longer (2.14 Å) Sb–F bond lengths. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Ir 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 Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ir and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Ir atom. In the tenth F site, F is bonded in a single-bond geometry to one Ir atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ir atom. In the twelfth F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Separation of infrared and bulk in thermal QCD

A new thermal regime of QCD, featuring decoupled scale-invariant infrared glue, has been proposed to exist both in pure-glue (N f =0) and “real-world” (N f =2+1 at physical quark masses) QCD. In this IR phase, elementary degrees of freedom flood the infrared, forming a distinct component independent from the bulk. This behavior necessitates non-analyticities in the theory. In pure-glue QCD, such non-analyticities have been shown to arise via Anderson-like mobility edges in Dirac spectra (λ IR = 0, ±λ A ≠ 0), as manifested in the dimension function d IR (λ). Here, we present the first evidence, based on lattice QCD calculation at a=0.105 fm, that this mechanism is also at work in real-world QCD, thus supporting the existence of the proposed IR regime in nature. An important aspect of our results is that, while at T = 234 MeV we find a dimensional jump between zero modes and lowest near-zero modes very close to unity (d IR = 3 to d IR ≃ 2), similar to the IR phase of pure-glue QCD, at T = 187 MeV we observe a continuous λ-dependence. This suggests that thermal states just above the chiral crossover are non-analytically (in T) connected to thermal state at T = 234 MeV, supporting the key original proposition that the transition into the IR regime occurs at a temperature strictly above the chiral crossover.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Processing iridium foil targets for the production of radioplatinum isotopes

Dissolving noble metals remains challenging because of their high reduction potentials and tendency to passivate as oxides. This barrier is acute for iridium metal targets used to produce platinum radioisotopes, where post-irradiation processing is costly and hazardous with conventional routes. Here, we report a rapid alkali-fusion method that converts Ir metal directly into chloride media compatible with downstream separations. In the process, an Ir foil is fused with Na 2 O 2 and KCl at temperatures above the KCl melting point; the molten salt enhances heat transfer and facilitates O 2− /Na + transport to the Ir surface, overcoming Ir's oxidation resistance. The fused cake is then cooled and leached in 10 M HCl, yielding Ir in solution without specialized microwave digestion or HF. Pt separation from bulk Ir was evaluated using extraction-chromatography resins. A newly formulated ionic-liquid resin containing Cyphos IL 104 (E104) was compared with two commercial resins (TrisKem TK200 and TK201). All resins achieved >90 % Ir recovery. Pt co-recovery depended on resin chemistry: TK200 recovered 85.9 % Pt, TK201 recovered 54.1 % Pt, and E104 recovered 72.9 % Pt. This study introduces a fast, scalable dissolution route for solid Ir targets and demonstrates resin choices that tune Ir/Pt separation, lowering the barrier to routine production and purification of Pt radioisotopes.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Development of a Platform for High-Resolution Ion Mobility Separations Coupled with Messenger Tagging Infrared Spectroscopy for High-Precision Structural Characterizations

The ability to uniquely identify a compound requires highly precise and orthogonal measurements. Here we describe a newly developed analytical platform that integrates high resolution ion mobility and cryogenic vibrational ion spectroscopy for high-precision structural characterizations. This platform allows for the temporal separation of isomeric/isobaric ions and provides a highly sensitive description of the ion’s adopted geometry in the gas phase. The combination of these orthogonal structural measurements yields precise descriptors that can be used to resolve between and confidently identify highly similar ions. The unique benefits of our instrument, which integrates a structures for lossless ion manipulations ion mobility (SLIM IM) device with messenger tagging infrared spectroscopy, include the ability to perform high-resolution ion mobility separations and to record the IR spectra of all ions simultaneously. The SLIM IM device, with its 13 m separation path length, allows for multipass experiments to be performed for increased resolution as needed. It is integrated with an Agilent qTOF MS where the collision cell was replaced with a cryogenically held (30 K) TW-SLIM module. The cryo-SLIM is operated in a novel manner that allows ions to be streamed through the device and collisionally cooled to a temperature where they can form noncovalently bound N 2 complexes that are maintained as they exit the device and are detected by the TOF mass analyzer. The instrument can be operated in two modes: IMS+IR where the IR spectra for mobility-selected ions can be recorded and IR-only mode where the IR spectra for all mass-resolved ions can be recorded. In IR-only mode, IR spectra (400 cm –1 spectral range) can be recorded in as short as 2 s for high throughput measurements. Further, this work details the construction of the instrument and modes of operation. It provides initial benchmarking of CCS and IR measurements to demonstrate the utility of this instrument for targeted and untargeted approaches.

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

Low-iridium stabilized ruthenium oxide anode catalyst for durable proton-exchange membrane water electrolysis

While mixing iridium (Ir) with ruthenium oxide (RuO 2 ) has proven to be an effective strategy for reducing Ir loading in anode catalysts for proton-exchange membrane (PEM) water electrolysers, achieving industrially relevant long-term stability typically requires an Ir-rich, Ru-lean combination. Here, in this study, by combining density functional theory with Metropolis Monte Carlo methods, we discovered that sufficient stabilization in the RuO 2 lattice could be achieved with less than 50 at.% of Ir, and that Ir in the first subsurface layer plays a critical role. By effectively dispersing Ir dopants within the RuO 2 lattice, we demonstrated an Ir:Ru atomic ratio of only 1:6 that exhibited exceptional stability for over 1,500 h of continuous water electrolysis at 2 A cm −2 . Our Ru 6 IrO x catalyst has the potential to reduce Ir loading by 80% compared with current commercial PEM water electrolysers, and its stability was further validated under industrial testing conditions in a 25-cm 2 PEM electrolyser.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic structure of the honeycomb iridate Cu 2 ⁢IrO 3 at high pressure

Cu 2 IrO 3 has attracted recent interest due to its proximity to the Kitaev quantum spin liquid state and the complex structural response observed at high pressures. We use x-ray spectroscopy and scattering as well as electrical transport techniques to unveil the electronic structure of Cu 2 IrO 3 at ambient and high pressures. Despite featuring a Ir 4+ J eff = 1/2 state at ambient pressure, Ir L 3 -edge resonant inelastic x-ray scattering reveals broadened electronic excitations that point to the importance of Ir 5d-Cu 3d interaction. High pressure first drives an Ir-Ir dimer state with collapsed < L · S > and < L z >/< S z >, signaling the formation of 5d molecular orbitals. A novel Cu → Ir charge transfer is observed above 30 GPa at low temperatures, leading to an approximate Ir 3+ and Cu 1.5+ valence, with persistent insulating electrical transport seemingly driven by charge segregation of Cu 1+ /Cu 2+ ions into distinct sites. Concomitant x-ray spectroscopy and diffraction measurements through different thermodynamic paths demonstrate a strong electron-lattice coupling, with J eff = 1/2 and Ir 3+ /Cu 1.5+ electronic states occurring only in phases 1 and 5, respectively. Remarkably, the charge-transfer state can only be reached if Cu 2 IrO 3 is pressurized at low temperature, suggesting that phonons play an important role in the inhibiting this phase. Furthermore, these results point to the choice of thermodynamic path across interplanar collapse transition as a key parameter to access novel states in intercalated iridates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗