materialscloud:2023.130
Published August 23, 2023 | Version v1
Dataset Open

Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes

Creators

  • 1. Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973, USA
  • 2. Department of Chemical Engineering, Columbia University, New York, NY 10027, USA
  • 3. Materials Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, 3584 CG Utrecht, The Netherlands
  • 4. Columbia Electrochemical Energy Center (CEEC), Columbia University, New York, NY 10027, USA
  • 5. Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, NY 11973, USA

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Description

This database contains phosphorus and sulfur K-edge X-ray absorption near-edge structure (XANES) of delithiated Lithium-Phosphorus-Sulfur compounds. The structures were generated by a computational delithiation procedure of β-Li3PS4 with density functional theory calculations, where we systematically enumerated distinct lithium/vacancy orderings in the super cells with the general composition Li12-xP4S16 (i.e., four Li3PS4 formula units and x from 0 to 12). The database contains a total of 2227 P K-edge and 8885 S K-edge XANES spectra of symmetrically inequivalent absorbing P and S sites. The XANES spectra were calculated using the excited electron and core hole method as implemented in The Vienna Ab initio Simulation Package (VASP) 6.2.1. Details of the structure generation procedure as well as the VASP simulations can be found in the associated manuscript (see reference below).

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References

Preprint
C. Cao, M. R. Carbone, C. Komurcuoglu, J. S. Shekhawat, K. Sun, H. Guo, S. Liu, K. Chen, S.-M. Bak, Y. Du, C. Weiland, X. Tong, D. Steingart, S. Yoo, N. Artrith, A. Urban, D. Lu, F. Wang, arXiv preprint, arXiv:2310.00794 (2023).

Journal reference
C. Cao, M. R. Carbone, C. Komurcuoglu, J. S. Shekhawat, K. Sun, H. Guo, S. Liu, K. Chen, S.-M. Bak, Y. Du, C. Weiland, X. Tong, D. Steingart, S. Yoo, N. Artrith, A. Urban, D. Lu, F. Wang, Cell Reports Physical Science 5, no. 4 (2024)., doi: 10.1016/j.xcrp.2024.101909