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DOE OSTI2020

Materials Data on V(FeS2)2 by Materials Project

Fe2VS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–S bond distances ranging from 2.25–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent FeS6 octahedra, edges with two equivalent FeS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.25–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with two equivalent FeS6 octahedra, edges with four equivalent VS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one V2+ and four Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V2+ and three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent V2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Benchmarking Solid-State Batteries Containing Sulfide Separators: Effects of Electrode Composition and Stack Pressure

Integrating sulfide separators into solid-state batteries (SSBs) containing high energy cathodes typically requires one or more materials and engineering solutions including: (i) applying interfacial coatings to mitigate electrolyte decomposition, (ii) applying high stack pressures to form robust solid-solid contacts, and (iii) using alloying anodes to avoid Li dendrite formation. Despite the promise of these approaches, a lack of standardized testing protocols makes it difficult to directly compare results among different studies. To address this problem, the present work benchmarks the performance of SSBs containing β-Li 3 PS 4 (LPS) separators and composite cathodes. By systematically varying the anode/cathode composition and stack pressure, this work demonstrates that cathode design is a major bottleneck for solid-state cells cycled at low rates (<100 µA cm -2 ). Operando stack pressure measurements show that, while mechanical confinement generally promotes higher active material utilization and cycling stability, this strategy alone does not address interfacial reactivity between LPS and high voltage cathodes. Here, these results also demonstrate that stress evolution during cycling is dominated by volume changes at the Li metal anode. Finally, we show that FeS 2 cathodes with moderate operating voltages (<3 V vs Li/Li + ) exhibit superior cycling performance compared to high voltage cathodes by facilitating formation of stable cathode/electrolyte interfaces.

25 ENERGY STORAGE↗