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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quenching of the quantum p -strength in light exotic nuclei

One-nucleon spectroscopic overlaps, their strength or spectroscopic factors (SFs), and nucleon removal cross sections for light nuclei in the mass range A≤12 were evaluated using the fully correlated Quantum Monte Carlo (QMC) wave functions (WFs). Harder (AV18+UX) and softer (NV2+3) bare interactions were used providing consistent results. The SFs were also taken from simple Shell Model (SM) calculations. This structure information was incorporated in the standard three-body Faddeev/Alt-Grassberger-Sandhas reaction formalism to evaluate the (p,pN) cross sections. The results further our understanding of the quenching of the quantum p-shell strength obtained from structure and reactions. We have found the ratios of the total QMC sums of SFs to the SM ones to be uniform and ∼ 3/4. The corresponding ratios of the sums Below Particle Threshold (BPT) of SFs, as well as of total cross sections, deviate strikingly from the uniform trend in some special cases. We find these ratios to be close to unit for 9 Li → 8 Li + n and 9 C → 8 B + p. In contrast, they are strongly reduced for 11 C → 10 C + n and 11 B → 10 Be + p mirror transitions, resulting from the quenching of the strength for low-lying 2 + final state transitions. The QMC theoretical cross section BPT for 11 C(p,pn) is about two times smaller than the experimental data.

(p,pN) reactions↗
DOE OSTI2020

Materials Data on NaBi2Sb3O11 by Materials Project

NaBi2Sb3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.46 Å) and six longer (2.59 Å) Na–O bond lengths. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Bi3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Bi3+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Canted antiferromagnetic phases in the candidate layered Weyl material EuMnSb 2

EuMnSb 2 is a candidate topological material which can be tuned towards a Weyl semimetal, but there are differing reports for its antiferromagnetic (AFM) phases. The coupling of bands dominated by pure Sb layers hosting topological fermions to Mn and Eu magnetic states provides a potential path to tune the topological properties. In this study we present single-crystal neutron diffraction, magnetization, and heat-capacity data as well as polycrystalline 151 Eu Mössbauer data which show that three AFM phases exist as a function of temperature, and we present a detailed analysis of the magnetic structure in each phase. The Mn magnetic sublattice orders into a C-type AFM structure below T N Mn = 323 (1) K with the ordered Mn magnetic moment μ Mn lying perpendicular to the layers. AFM ordering of the Eu sublattice occurs below T N Eu1 = 23 (1) K with the ordered Eu magnetic moment μ Eu canted away from the layer normal and μ Mn retaining its higher temperature order. μ Eu is ferromagnetically aligned within each Eu layer but exhibits a complicated AFM layer stacking. Both of these higher-temperature phases are described by magnetic space group (MSG) $\mathcal{Pn'm'a'}$ with the chemical and magnetic unit cells having the same dimensions. Cooling below T N Eu2 =9 (1) K reveals a third AFM phase where μ Mn remains unchanged but μ Eu develops an additional substantial in-plane canting. This phase has MSG $\mathcal{P11}$ $\frac{2_1}{a′}$. We also find some evidence of short-range magnetic correlations associated with the Eu between 12 K≲ T≲ 30 K . Using the determined magnetic structures, we postulate the signs of nearest-neighbor intralayer and interlayer exchange constants and the magnetic anisotropy within a general Heisenberg model. We then discuss implications of the various AFM states in EuMnSb 2 and their potential for tuning topological properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

20 kV Gallium Nitride pn Diode Electro-Magnetic Pulse Arrestor for Grid Reliability (Final Scientific/Technical Report)

This project developed vertical Gallium Nitride (GaN) pn diodes under two main thrusts: (1) A focus on relatively higher-voltage devices for use as fast EMP arrestors to protect the electric grid; and (2) A focus on a Foundry effort to establish the manufacturability of relatively lower voltage devices. For the first thrust, the aim was to develop devices that go into avalanche breakdown to clamp the voltage across sensitive grid equipment subject to voltage transients induced by electromagnetic pulses (EMPs). Devices with breakdown voltages exceeding 6.5 kV were achieved, and breakdown times shorter than 1 ns were demonstrated, which is sufficiently fast to protect against the fast component of an EMP-induced signal. Key challenges included the epitaxial growth of thick (50 µm or more), low-doped (low 10 15 cm -3 range) GaN layers comprising the drift regions of the diodes, as well as the design and fabrication of edge termination structures (step-etched junction termination extensions) to prevent premature breakdown. Midway through the project, an additional emphasis was put on large-area, high-current devices, and forward currents of approximately 400 A were achieved in composite devices towards the end of the project. Experimental and theoretical studies of impact ionization and avalanche ruggedness were also conducted. For the second thrust (the Foundry), the focus was primarily on 1.2-kV-class devices, although towards the end of the project outstanding results on 3.3-kV class devices were also achieved. The aim of the Foundry was to develop a high-yield, reliable, and economic vertical GaN pn diode process. The Foundry conducted characterization of incoming epitaxial material and correlated this information with the yield and performance of fully processed devices. Wafer maps of diode characteristics such as forward and reverse current as well as capacitance-voltage curves were measured using auto-probing. Several mask sets comprising different-area devices as well as multiple edge termination designs (implanted junction termination extensions, guard rings, and combinations thereof) were studied, and machine-learning-based approaches were utilized to analyze the data. Packaging and reliability efforts were also undertaken for the Foundry diodes, which are necessary for a viable commercial process.

20KV↗
DOE OSTI2023

20 kV Gallium Nitride pn Diode Electro-Magnetic Pulse Arrestor for Grid Reliability (Final Report)

This project developed vertical Gallium Nitride (GaN) pn diodes under two main thrusts: (1) A focus on relatively higher-voltage devices for use as fast EMP arrestors to protect the electric grid; and (2) A focus on a Foundry effort to establish the manufacturability of relatively lower-voltage devices. For the first thrust, the aim was to develop devices that go into avalanche breakdown to clamp the voltage across sensitive grid equipment subject to voltage transients induced by electromagnetic pulses (EMPs). Devices with breakdown voltages exceeding 6.5 kV were achieved, and breakdown times shorter than 1 ns were demonstrated, which is sufficiently fast to protect against the fast component of an EMP-induced signal. Key challenges included the epitaxial growth of thick (50 um or more), low-doped (low 10 15 cm -3 range) GaN layers comprising the drift regions of the diodes, as well as the design and fabrication of edge termination structures (step-etched junction termination extensions) to prevent premature breakdown. Midway through the project, an additional emphasis was put on large-area, high-current devices, and forward currents of approximately 400 A were achieved in composite devices towards the end of the project. Experimental and theoretical studies of impact ionization and avalanche ruggedness were also conducted. For the second thrust (the Foundry), the focus was primarily on 1.2-kV-class devices, although towards the end of the project outstanding results on 3.3-kV-class devices were also achieved. The aim of the Foundry was to develop a high-yield, reliable, and economic vertical GaN pn diode process. The Foundry conducted characterization of incoming epitaxial material and correlated this information with the yield and performance of fully processed devices. Wafer maps of diode characteristics such as forward and reverse current as well as capacitance-voltage curves were measured using auto-probing. Several mask sets comprising different-area devices as well as multiple edge termination designs (implanted junction termination extensions, guard rings, and combinations thereof) were studied, and machine-learning-based approaches were utilized to analyze the data. Packaging and reliability efforts were also undertaken for the Foundry diodes, which are necessary for a viable commercial process.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

Abstract Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Waals (vdW) compound MnBi 2 Te 4 (MBT) has attracted great interest, and its 2D structure has been reported to host coexisting magnetism and topology. Here, we design several conceptual nanodevices based on MBT monolayer (MBT-ML) and reveal their spin-dependent transport properties by means of the first-principles calculations. The pn -junction diodes and sub-3-nm pin -junction field-effect transistors (FETs) show a strong rectifying effect and a spin filtering effect, with an ideality factor n close to 1 even at a reasonably high temperature. In addition, the pip - and nin -junction FETs give an interesting negative differential resistive (NDR) effect. The gate voltages can tune currents through these FETs in a large range. Furthermore, the MBT-ML has a strong response to light. Our results uncover the multifunctional nature of MBT-ML, pave the road for its applications in diverse next-generation semiconductor spin electric devices.

Chemistry↗
DOE OSTI2024

Cooperative control of a DNA origami force sensor

Abstract Biomolecular systems are dependent on a complex interplay of forces. Modern force spectroscopy techniques provide means of interrogating these forces, but they are not optimized for studies in constrained environments as they require attachment to micron-scale probes such as beads or cantilevers. Nanomechanical devices are a promising alternative, but this requires versatile designs that can be tuned to respond to a wide range of forces. We investigate the properties of a nanoscale force sensitive DNA origami device which is highly customizable in geometry, functionalization, and mechanical properties. The device, referred to as the NanoDyn, has a binary (open or closed) response to an applied force by undergoing a reversible structural transition. The transition force is tuned with minor alterations of 1 to 3 DNA oligonucleotides and spans tens of picoNewtons (pN). The DNA oligonucleotide design parameters also strongly influence the efficiency of resetting the initial state, with higher stability devices (≳10 pN) resetting more reliably during repeated force-loading cycles. Finally, we show the opening force is tunable in real time by adding a single DNA oligonucleotide. These results establish the potential of the NanoDyn as a versatile force sensor and provide fundamental insights into how design parameters modulate mechanical and dynamic properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on La3Bi3O11 by Materials Project

La3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All La–O bond lengths are 2.60 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. Bi+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Bi–O bond distances ranging from 2.20–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Bi+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Bi+4.33+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SbO3)3 by Materials Project

Tl2(SbO3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Tl is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.70 Å) and three longer (2.86 Å) Tl–O bond lengths. Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Tl and two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Pt3O11 by Materials Project

La3Pt3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. Pt+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.03 Å) and two longer (2.05 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Pt+4.33+ atoms to form distorted OLa2Pt2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Pt2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Pt2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent La3+ and two equivalent Pt+4.33+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Pt2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Pt2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ir3O11 by Materials Project

La3Ir3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. Ir+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Ir2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Ir+4.33+ atoms. In the third O2- site, O2- is bonded to two La3+ and two equivalent Ir+4.33+ atoms to form distorted OLa2Ir2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Ir2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

NGC 6302: The Tempestuous Life of a Butterfly

Abstract NGC 6302 (The Butterfly Nebula) is an extremely energetic and rapidly expanding bipolar planetary nebula (PN). If the central source is a single star, then its apparent location in an H-R diagram places it among the most massive, hottest, and presumably rapidly evolving of all central stars of PNe. Our proper motion study of NGC 6302, based on Hubble Space Telescope WFC3 images spanning 11 yr, has uncovered at least four different pairs of uniformly expanding internal lobes ejected at various times and orientations over the past two millennia at speeds ranging from 10–600 km s −1 . In addition, we find a pair of collimated off-axis flows in constant motion at ∼770 ± 100 km s −1 within which bright [Feii]feathersare conspicuous. Combining our results with those previously published, we find that the ensemble of flows has an ionized mass >0.1M ⊙ and its kinetic energy, between 10 46 and 10 48 erg, lies at the upper end of gravity-powered PNe ejection processes such as stellar mergers or mass accretion. We assemble our results into a plausible historical timeline of ejections from the nucleus and suggest that the ejections are powered by gravitational infall.

Astronomy & Astrophysics↗
DOE OSTI2020

Probing Few-Body Nuclear Dynamics via H 3 and He 3 ( e , e ' p ) pn Cross-Section Measurements

Here, we report the first measurement of the (e, e' p) three-body breakup reaction cross sections in helium-3 ( 3 He) and tritium ( 3 H) at large momentum transfer ($\langle{Q^2}\rangle$ ≈ 1.9 (GeV/c) 2 ) and x B > 1 kinematics, where the cross section should be sensitive to quasielastic (QE) scattering from single nucleons. The data cover missing momenta 40 ≤ p miss ≤ 500 MeV/c that, in the QE limit with no rescattering, equals the initial momentum of the probed nucleon. The measured cross sections are compared with state-of-the-art ab-initio calculations. Overall good agreement, within ±20%, is observed between data and calculations for the full p miss range for 3 H and for 100 ≤ p miss ≤ 350 MeV/c for 3 He. Including the effects of rescattering of the outgoing nucleon improves agreement with the data at p miss > 250 MeV/c and suggests contributions from charge-exchange (SCX) rescattering. The isoscalar sum of 3 He plus 3 H, which is largely insensitive to SCX, is described by calculations to within the accuracy of the data over the entire pmiss range. This validates current models of the ground state of the three-nucleon system up to very high initial nucleon momenta of 500 MeV/c.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The superatomic state beyond conventional magic numbers: Ligated metal chalcogenide superatoms

The field of cluster science is drawing increasing attention due to the strong size and composition-dependent properties of clusters and the exciting prospect of clusters serving as the building blocks for materials with tailored properties. However, identifying a unifying central paradigm that provides a framework for classifying and understanding the diverse behaviors is an outstanding challenge. One such central paradigm is the superatom concept that was developed for metallic and ligand-protected metallic clusters. The periodic electronic and geometric closed shells in clusters result in their properties being based on the stability they gain when they achieve closed shells. This stabilization results in the clusters having a well-defined valence allowing them to be classified as superatoms – thus, extending the periodic table to a third dimension. This perspective focuses on extending the superatomic concept to ligated metal-chalcogen clusters that have recently been synthesized in solutions and form assemblies with counterions that have wide-ranging applications. Here we illustrate that the periodic patterns emerge in the electronic structure of ligated metal-chalcogenide clusters. The stabilization gained by the closing of their electronic shells allows for the prediction of their redox properties. Further investigations reveal how the selection of ligands may control the redox properties of the superatoms. These ligated clusters may serve as chemical dopants for two-dimensional semiconductors to control their transport characteristics. Superatomic molecules of multiple metal-chalcogen superatoms allow for the formation of nano pn junctions ideal for directed transport and photon harvesting. As a result, the perspective outlines future developments, including the synthesis of magnetic superatoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbH12(CN3)3 by Materials Project

YbH12(CN3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5YCo2(NO2)12 by Materials Project

K5YCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.98–3.17 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Y–O bond lengths are 2.77 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.94 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CeCo2(NO2)12 by Materials Project

K5CeCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 2.99–3.14 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.84 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.95 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIrO3 by Materials Project

KIrO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.90 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.63 Å. Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ir–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Ir5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ir5+ atoms.

36 MATERIALS SCIENCE↗