Browsing by Author "Lawrence, EA"

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    Fe Site order and magnetic properties of Fe1/4NbS2
    (American Chemical Society (ACS), 2023-11-06) Lawrence, EA; Huai, XD; Kim, DW; Avdeev, M; Chen, Y; Skorupskii, G; Miura, A; Ferrenti, A; Waibel, M; Kawaguchi, S; Ng, N; Kaman, B; Cai, Z; Schoop, L; Kushwaha, S; Liu, F; Tran, TT; Ji, H
    Transition-metal dichalcogenides (TMDs) have long been attractive to researchers for their diverse properties and high degree of tunability. Most recently, interest in magnetically intercalated TMDs has resurged due to their potential applications in spintronic devices. While certain compositions featuring the absence of inversion symmetry such as Fe1/3NbS2 and Cr1/3NbS2 have garnered the most attention, the diverse compositional space afforded through the host matrix composition as well as intercalant identity and concentration is large and remains relatively underexplored. Here, we report the magnetic ground state of Fe1/4NbS2 that was determined from low-temperature neutron powder diffraction as an A-type antiferromagnet. Despite the presence of overall inversion symmetry, the pristine compound manifests spin polarization induced by the antiferromagnetic order at generic k points, based on density functional theory band-structure calculations. Furthermore, by combining synchrotron diffraction, pair distribution function, and magnetic susceptibility measurements, we find that the magnetic properties of Fe1/4NbS2 are sensitive to the Fe site order, which can be tuned via electrochemical lithiation and thermal history. © 2023 American Chemical Society.
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    Reversible electrochemical lithium cycling in a vanadium(IV)- andnNiobium(V)-based Wadsley–Roth phase
    (American Chemical Society (ACS), 2023-05-09) Lawrence, EA; Davenport, MA; Devi, R; Cai, Z; Avdeev, M; Belnap, JR; Liu, J; Alnaser, H; Ho, A; Sparks, TD; Gautam, GS; Allred, JM; Ji, HW
    Fast charging remains one of the greatest safety challenges in Li-ion batteries due to Li-dendrite growth occurring on graphite anodes if they are lithiated too quickly. The search for high-rate anodes has highlighted materials in the Wadsley-Roth (WR) shear phase family. The relative abundance of V compared with traditional WR compositions of Nb and W makes V-based phases attractive. However, the high voltage and poor reversibility typically associated with V redox have made V-rich WR phases less studied than Nb- and W-rich phases. Here, we show that a new V-rich Wadsley-Roth phase, V7Nb6O29, achieves excellent rate capability and 80% capacity retention after 228 cycles with a relatively low average voltage of 1.76 V vs Li/Li+ compared with other V-rich WR phases. Single-crystal X-ray diffraction reveals a P4/m space group with repeating 2 × 2 × ∞ and 3 × 3 × ∞ blocks of V4+ and Nb5+ octahedra. Combined neutron pair distribution function analysis, X-ray absorption spectroscopy, and density functional theory calculations show that V redox is the primary source of capacity and that cycling stability is provided by the stable octahedral coordination adopted by V4+ in the material. © American Chemical Society