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DOE OSTI2020

Materials Data on Mg(NiS2)4 by Materials Project

Mg(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Mg–S bond lengths are 2.54 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.32 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.28 Å) and two longer (2.30 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with three equivalent SNi3S tetrahedra, and edges with four equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–S bond distances ranging from 2.35–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeCo(NiS2)4 by Materials Project

FeCo(NiS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.11 Å. Co3+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni+2.50+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and edges with six equivalent NiS6 octahedra. There are three shorter (2.29 Å) and three longer (2.30 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three equivalent Ni+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Moderate temperature sodium cells. V - Discharge reactions and rechargeability of NiS and NiS2 positive electrodes in molten NaAlCl4

NiS2 and NiS have been characterized as high energy density rechargeable positive electrodes for moderate-temperature Na batteries of the configuration, Na(1)/beta double prime-Al2O3/NaAlCl4(1), NiSx. The batteries operate in the temperature range 170 - 190 C. Positive electrode reactions during discharge/charge cycles have been characterized. Excellent rechargeability of the batteries has been demonstrated by extended cell cycling. A Na/NiS2 cell, operating at 190 C, exceeded 600 deep discharge/charge cycles with practically no capacity deterioration. The feasibility of secondary Na/NiSx batteries with specific energies equal to or greater than 50 Wh/lb and cycle lifes exceeding 1000 deep discharge/charge cycles has been demonstrated.

Abraham, K. M.↗

DOE OSTI2020

Materials Data on Fe(NiS2)2 by Materials Project

FeNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.12 Å. Ni+2.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co4+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.17 Å) and two longer (2.19 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form a mixture of distorted edge and corner-sharing SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Co4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing SCo2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with four equivalent NiS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–S bond distances ranging from 2.19–2.45 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with two equivalent NiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ni–S bond distances ranging from 2.24–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Co4+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.25 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.41 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Co4+ and three Ni2+ atoms to form distorted SCo2Ni3 square pyramids that share corners with five equivalent SCo2Ni3 square pyramids, corners with four equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and edges with four equivalent SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SCoNi3 trigonal pyramids that share corners with four equivalent SCo2Ni3 square pyramids, corners with six equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and an edgeedge with one SCoNi3 trigonal pyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe(NiS2)2 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 Al(NiS2)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2023

NucD-24 Nuclear Diagnostics Development: Time resolved 12 C-rhoR on GCD and NIS technology development for polar LOS and data quality [Slides]

The Neutron Imaging team is readying for the NIS2 polar LOS development and future improvements to data quality on all LOS given consistently higher yields at NIF. Next-gen nano guide scintillators for NIS2 and CMOS cameras to replace outdated CCDs will be studied. Digital image plates will be tested for better data quality on passive imaging systems. The transition into the ignition regime is expected to show a significant signature in the ablator areal density. In the marginal ignition regime, a decrease of 12C-rhoR (ablator areal density) is expected but once the burn propagation produces a shock and compresses the ablator the trend reverses. GCD with the PD-PMT can resolve this effect in the ablator areal density by a temporal shift in the carbon signal. To give quantitative results a calibration of the detector for the Hohlraum/TMP signal is needed. Shots using Al, Si, and Au pucks will yield the needed information to move forward with this project.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1983

Moderate temperature rechargeable sodium batteries

Cells utilizing the organic electrolyte, NaI in triglyme, operated at approx. 130 C with Na(+) - intercalating cathodes. However, their rate and stability were inadequate. NaAlCl4 was found to be a highly useful electrolyte for cell operation at 165-190 C. Na(+) intercalating chalcogenides reacted with NaAlCl4 during cycling to form stable phases. Thus, VS2 became essentially VS2Cl, with reversible capacity of approx 2.8 e(-)/V, and a mid-discharge voltage of approx 2.5V and 100 deep discharge cycles were readily achieved. A positive electrode consisting of VCl3 and S plus NaAlCl4 was subjected to deep-discharge cycles 300 times and it demonstrated identity with the in-situ-formed BSxCly cathode. NiS2 and NiS which are not Na(+)-intercalating structures formed highly reversible electrodes in NaAlCl4. The indicated discharge mechanism implies a theoretical capacity 4e(-)/Ni for NiS2 and 2e(-)/Ni for NiS. The mid-discharge potentials are, respectively, 2.4V and 2.1V. A Na/NiS2 cell cycling at a C/5 rate has exceeded 500 deep discharge cycles with 2.5e(-)/Ni average utilization. A 4 A-hr nominal capacity prototype Na/NiS2 cell was tested at 190 C. It was voluntarily terminated after 80 cycles. Further development, particularly of cathode structure and hardware should produce a battery capable of at least 50-W-hr/lb and more than 1000 cycles.

Abraham, K. M.↗

NASA NTRS1983

Moderate temperature rechargeable NaNiS2 cells

A rechargeable sodium battery of the configuration, liquid Na/beta double prime -Al2O3/molten NaAlCl4, NiS2, operating in the temperature range of 170 to 190 C, is described. This battery is capable of delivering or = to 50 W-hr/1b and 1000 deep discharge/charge cycles.

Abraham, K. M.↗

NASA NTRS2008

EUNIS Underflight Calibrations of CDS, EIT, TRACE, EIS, and EUVI

The Extreme-Ultraviolet Normal-Incidence Spectrograph (EUNIS) is a sounding rocket instrument that obtains imaged high-resolution solar spectra. It has now had two successful flights, on 2006 April 12 and 2007 November 16, providing data to support underflight calibrations for a number of orbiting solar experiments on both occasions. A regular part of each campaign is the end-to-end radiometric calibration of the rocket payload carried out at RAL in the UK, using the same facility that provided pre-flight CDS and EIS calibrations. The measurements, traceable to primary radiometric standards, can establish the absolute EUNIS response within a total uncertainty of 10% over its full longwave bandpass of 300-370A. During each EUNIS flight, coordinated observations are made of overlapping solar locations by all participating space experiments, and identified by subsequent image co-registrations, allowing the EUNIS calibrations to be applied to these other instruments as well. The calibration transfer is straightforward for wavelengths within the EUNIS LW bandpass, and is extended to other wavelengths by means of a series of temperature- and density-insensitive line-ratios, with one line of each pair in the calibrated band and the other in the transfer band. In this way, the EUNIS-06 flight is able to update the radiometric calibrations of CDS NISl (and 2nd-order NIS2 near 2x304A), all four channels of EIT, and the three EUV channels of TRACE. The EUNIS-07 flight will further update those missions, as well as both channels of Hinode/EIS and all four channels of STEREO/SECCHI/EUVI. Future EUNIS flights have been proposed that will continue this underflight calibration service. EUNIS is supported by the NASA Heliophysics Division through its Low Cost Access to Space Program in Solar and Heliospheric Physics.

Thomas, Roger J.↗

NASA NTRS2008

EUNIS Underflight Calibrations of CDS, EIT, TRACE, EIS, and EUVI

The Extreme-Ultraviolet Normal-Incidence Spectrograph (EUNIS) is a sounding rocket instrument that obtains imaged high-resolution solar spectra. It has now had two successful flights, on 2006 April 12 and 2007 November 16, providing data to support underflight calibrations for a number of orbiting solar experiments on both occasions. A regular part of each campaign is the end-to-end radiometric calibration of the rocket payload carried out at RAL in the UK, using the same facility that provided pre-flight CDS and EIS calibrations. The measurements, traceable to primary radiometric standards, can establish the absolute EUNIS response within a relative uncertainty of 10% over its full longwave bandpass of 300-370A. During each EUNIS flight, coordinated observations are made of overlapping solar locations by all participating space experiments, and identified by subsequent image co-registrations, allowing the EUNIS calibrations to be applied to these other instruments as well. The calibration transfer is straightforward for wavelengths within the EUNIS LW bandpass, and is extended to other wavelengths by means of a series of 'insensitive' line-ratios, with one line of each pair in the calibrated band and the other in the transfer band. In this way, the EUNIS-06 flight is able to update the radiometric calibrations of CDS NISl (plus 2nd order NIS2 near 2x304A), all four channels of EIT, and the three EUV channels of TRACE. The EUNIS-07 flight will further update those missions, as well as both channels of Hinode/EIT and all four channels of STEREO/SECCHI/EUVI. Future EUNIS flights have been proposed that will continue this underflight calibration service. EUNIS is supported by the NASA Heliophysics Division through its Low Cost Access to Space Program in Solar and Heliospheric Physics.

Thomas, Roger J.↗