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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 OSTI2022

NUMERICAL PREDICTIONS OF MEAN PERFORMANCE AND DYNAMIC BEHAVIOR OF A 10 MWe SCO2 COMPRESSOR WITH TEST DATA VALIDATION

High-fidelity aerodynamic analysis has been demonstrated for mean performance and unsteady dynamics in a sCO2 compressor designed by Hanwha Power Systems Americas for a 10 MWe Concentrating Solar Power plant. Simulations were performed with CRUNCH CFD® software tool that was matured to accurately model near critical real fluid effects in sCO2. Pre-test predictions for mean performance were validated with test data collected later. Performance predictions were accurate and captured sensitivity of the efficiency to inlet temperature of CO2 as well as steep drop-off at high flow rates due to condensation in the inlet throat. Detailed analysis was performed to understand the source of these performance losses at near critical conditions. Unsteady dynamic effects in the compressor at off-design conditions were also identified and quantified. In particular a system wide “condensation surge” condition was detected at high flow coefficients that results in large amplitude pulsations with accompanying mass flow fluctuations at low frequencies and has potential to cause damage in closed loop systems.

hosangadi, ashvin↗
DOE OSTI2023

Chip Development Toward 12 bit 10 GSPS Cryogenic ADC for Multiplexed Quantum Readout

This presentation presents the background and plan for the development toward a 12 bit 10 GSPS cryogenic ADC for multiplexed quantum readout. It covers the first two chips that have been taped out and tested. It includes results for those chips and provides some context to plans for the upcoming chip tapeout and the final one to come later.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Getting to 100%: Six Strategies for the Challenging Last 10%

This presentation summarizes the challenge of decarbonizing the last 10%" of the power system and discusses six strategies for addressing that challenge. This presentation was given at the IRA, BIL, and the Future of Energy: A Summit to Support State Implementation" workshop in Washington, D.C., in April 2024.

carbon capture↗
DOE OSTI2025

MAIA: A new detector concept for a 10 TeV muon collider

Muon colliders offer a compelling opportunity to explore the TeV scale and conduct precision tests of the Standard Model, all within a relatively compact geographical footprint. This paper introduces a new detector concept, MAIA (Muon Accelerator Instrumented Apparatus), optimized for $\sqrt{s}=10$ TeV $\mu\mu$ collisions. The detector features an all-silicon tracker immersed in a 5T solenoid field. High-granularity silicon-tungsten and iron-scintillator calorimeters surrounding the solenoid capture high-energy electronic and hadronic showers, respectively, and support particle-flow reconstruction. The outermost subsystem comprises an air-gap muon spectrometer, which enables standalone track reconstruction for high-momentum muons. The performance of the MAIA detector is evaluated in terms of differential particle reconstruction efficiencies and resolutions. Beam-induced background (BIB) simulations generated in FLUKA are overlaid with single particle gun samples to assess detector reconstruction capabilities under realistic experimental conditions. Even with BIB, reconstruction efficiencies exceed 95% for energetic tracks, photons, and neutrons in the central region of the detector. This paper outlines promising avenues of future work, including forward region optimization and opportunities for enhanced flavor/boosted object tagging, and addresses the technological assumptions needed to achieve the desired detector performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

On-Detector Machine Learning for Beam-Induced Background Rejection at a 10 TeV Muon Collider

A 10 TeV Muon Collider is a compelling candidate for a future energy-frontier facility, offering unprecedented opportunities to explore the fundamental laws of particle physics. Muon decays in the collider ring produce intense beam-induced background (BIB) that can overwhelm detector occupancy and exceed readout bandwidth constraints. We investigate the potential of on-detector Machine Learning for BIB rejection in the vertex detector, exploiting pixel cluster shapes to distinguish background from collision products. We study three classes of lightweight neural-network architectures, and evaluate their implementation feasibility using high-level synthesis. Selected architectures achieve 88 to 90% data reduction at 99% signal efficiency, while requiring hardware resources compatible with potential ASIC implementation. These results demonstrate the potential of performing substantial BIB rejection directly in the pixel readout, providing a strategy for meeting the tracker readout requirements at a future Muon Collider.

Abadjiev, Daniel [Chicago U.]↗
DOE OSTI2026

Axion-like particle at the 10 GeV scale: Higgs decays to wide jets and photons

If axion-like particles (ALPs) exist, they may have renormalizable couplings only to the Higgs boson ($h^0$) or to fields beyond the Standard Model. An ALP $A_h$ lighter than about 60 GeV would allow the $h^0 \to A_h A_h$ decay, with a branching fraction determined by the explicit global symmetry breaking responsible for the main contributions to the $A_h$ mass ($M_A$). New heavy fields that carry color and electric charge, such as squarks, can mediate $A_h$ decays at one loop mostly into gluons, but also into photons. Exploring LHC sensitivity to $A_h$, we show that the $h^0 \to A_h A_h \to (gg)(γγ)$ channel leads to a diphoton resonance at $M_A$ whose production rate is consistent with a $3.5σ$ excess reported by a CMS search at $M_A \approx 13.6$ GeV. For $M_A$ of order 10 GeV, the $h^0 \to A_h A_h \to 4g$ cascade decay leads to two wide jets (each with 2-prong substructure) that form a resonance at 125 GeV.

Dobrescu, Bogdan A. [Fermilab] (ORCID:000000034291↗
DOE OSTI2020

Materials Data on Ba2Zn3(PO3)10 by Materials Project

Ba2Zn3P10O30 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.30 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os2Pt(CO)10 by Materials Project

(Os(CO)4)2Pt(CO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and two Pt(CO)2 clusters. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In two of the Os(CO)4 clusters, Os1- is bonded in a distorted rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os1- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Pt(CO)2 cluster, Pt2- is bonded in a distorted water-like geometry to two C+2.40+ atoms. Both Pt–C bond lengths are 1.91 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Ge(CO)10 by Materials Project

Co(CO)4(Co(CO)3)2Ge crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight akos016035116 molecules, four germanium molecules, and four Co(CO)4 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a 4-coordinate geometry to four C1+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.91 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(BiO2)10 by Materials Project

Bi10Cd3O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO5 square pyramids and corners with six BiO5 square pyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.40 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with four BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with two equivalent BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.38 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.68 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with two equivalent BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.53 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Bi+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.40+ atoms. In the sixth O2- site, O2- is bonded to two Cd2+ and two Bi+3.40+ atoms to form corner-sharing OCd2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to one Cd2+ and three Bi+3.40+ atoms to form distorted corner-sharing OCdBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH40C10Br2(N2O)10 by Materials Project

MgC6H24(N2O)6(CO(NH2)2)4(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, eight urea molecules, and two MgC6H24(N2O)6 clusters. In each MgC6H24(N2O)6 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4NiH20(ClO)10 by Materials Project

NiCd4H16(O4Cl5)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two NiCd4H16(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each NiCd4H16(O4Cl5)2 sheet, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.41 Å. There are a spread of Cd–Cl bond distances ranging from 2.60–2.83 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cd2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca2Fe5(SiO3)10 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrRu2(NCl)10 by Materials Project

IrCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules, two IrCl6 clusters, and four RuN3Cl2 clusters. In each IrCl6 cluster, Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.29 Å) and two longer (2.33 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In each RuN3Cl2 cluster, Ru+5.50+ is bonded in a tetrahedral geometry to three N+0.60- and one Cl1- atom. There is two shorter (1.70 Å) and one longer (1.90 Å) Ru–N bond length. The Ru–Cl bond length is 2.26 Å. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted bent 150 degrees geometry to one Ru+5.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtRh2(NCl)10 by Materials Project

(RhCl)2Pt(N2Cl3)2(N2)2(NCl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chloramine molecules, two Pt(N2Cl3)2 clusters, and four RhCl clusters. In each Pt(N2Cl3)2 cluster, Pt2+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Pt–Cl bond lengths. N+0.20+ is bonded in a distorted water-like geometry to one Cl1- atom. The N–Cl bond length is 2.41 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pt2+ and two equivalent N+0.20+ atoms. In each RhCl cluster, Rh3+ is bonded in a 4-coordinate geometry to one Cl1- atom. The Rh–Cl bond length is 2.35 Å. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.

36 MATERIALS SCIENCE↗