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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti(CuS)4 by Materials Project

Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Direct Nano‐Synthesis Methods Notably Benefit Mg‐Battery Cathode Performance

Abstract Rechargeable magnesium batteries are promising candidates for next‐generation electrochemical energy storage, but their development is severely hindered by sluggish solid‐state diffusion and significant desolvation penalties of the divalent cation. Studies suggest that nano‐sized electrode materials alleviate these issues by shortening diffusion lengths and increasing electrode/electrolyte interaction. Here, the effect of particle size and synthetic methodology on the electrochemical performance of four sulfide cathode materials in Mg batteries is investigated: layered TiS 2 , CuS, spinel Ti 2 S 4 , and CuCo 2 S 4 . In these sulfide hosts, the direct preparation of nano‐dimensional crystallites is critical to activate or improve electrochemistry. Even promising cathode materials can appear electrochemically inert when micron‐sized particles are investigated (e.g., CuCo 2 S 4 ), and mechanical milling leads to surface degradation of active material which severely limits performance. However, nano‐sized CuCo 2 S 4 prepared directly reaches a capacity nearly double that of ball‐milled material and delivers 350 mAh g −1 at 60 °C. This work provides synthetic considerations which may be crucial in the discovery and design of novel Mg cathode materials, so that promising candidates are not overlooked. By extension, in oxide materials where Mg 2+ diffusion is expected to be much more sluggish, this factor is anticipated to be even more important when screening for new hosts.

Blanc, Lauren E.↗