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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(NiS)2 by Materials Project

Li(NiS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent NiS4 tetrahedra. All Li–S bond lengths are 2.63 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent NiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. S2- is bonded to three equivalent Li1+ and four equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiS)2 by Materials Project

Li(NiS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Li–S bond distances ranging from 2.47–2.75 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ni–S bond distances ranging from 2.22–2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Commissioning of the neutron irradiation station at the University of Notre Dame

Cross section data for neutron-induced reactions are needed for applications in nuclear astrophysics, stockpile stewardship, and nuclear reactor design but often contain discrepancies and gaps. A neutron source with a high neutron flux, a well-characterized neutron energy distribution, and a wide range of available neutron energies is ideal for studying such reactions in order to improve on existing data and provide new experimental results. For this purpose, the Neutron Irradiation Station (NIS) was developed using the 7 Li(p,n) 7 Be reaction. Neutron energy profiles were obtained using 3 He spectrometers and neutron standards were used to determine the neutron flux using the activation method. The neutron energy profile was found to be quasi-monoenergetic and neutrons were produced at energies from 1 keV to 1 MeV. Finally, the flux at the production target was found to be (1.42 ± 0.20) x 10 8 s −1 cm −2 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Construction of MoS 2 /NiS 2 heterostructure with fast interfacial reaction kinetics for ultrafast sodium storage

Constructing heterostructure is a valid method to reinforcing sodium storage performance of transition metal chalcogenides materials. Herein, a simple, safe and controllable one step hydrothermal method is proposed to synthesize MoS 2 /NiS 2 heterostructure. Due to the difference in band gaps and work functions of MoS 2 and NiS 2 , the charges are redistributed at the MoS 2 /NiS 2 heterointerfaces, thereby accelerating the migration of electrons and Na + . The heterointerfaces provide extra active sites for storing Na + , thus increasing the sodium storage capacity of the heterostructure. Furthermore, the distinct redox potentials of NiS 2 and MoS 2 promote the structural stability of MoS 2 /NiS 2 heterostructure during the electrochemical reaction processes. Consequently, the obtained MoS 2 /NiS 2 heterostructure exhibits superior rate properties (339.4 mAh g –1 at 10 A g –1 ) and ultra-stable cycling stability (480.5 mAh g –1 after 350 cycles at 1 A g –1 ). Finally, this paper presents a valid strategy for creating heterostructure anodes with excellent sodium storage properties.

25 ENERGY STORAGE↗