There is a newer version of the record available.

materialscloud:2023.15
Published January 25, 2023 | Version v1
Dataset Open

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

Creators

  • 1. Department of Chemical Engineering, Columbia University, New York, New York 10027, USA
  • 2. Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, USA
  • 3. Interdisciplinary Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA
  • 4. Applied Materials Division, Argonne National Laboratory, Lemont, Illinois 60439, USA
  • 5. Columbia Center for Computational Electrochemistry, Columbia University, New York, New York 10027, USA
  • 6. Materials Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, 3584 CG Utrecht, The Netherlands
  • 7. Columbia Electrochemical Energy Center, Columbia University, New York, New York 10027, USA
  • 8. Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, USA

* Contact person

Description

We present a sulfur K-edge X-ray absorption near-edge structure (XANES) database of 18 crystalline and 48 amorphous Lithium-Phosphorous-Sulfur (LPS) compounds. The database contains a total of 2681 XANES spectra of symmetrically inequivalent absorbing S sites. Structures were taken from Materials Cloud entry 2022.17 (archive.materialscloud.org/record/2022.17) and were originally generated by systematically removing Li, P and S atoms from known crystal structures using an evolutionary algorithm and an artificial neural network based interatomic potential. The details of this procedure can be found in Guo et al. (see references below). From this data set, low-energy structures were selected for spectral simulations. The excited electron and core hole method as implemented in VASP 6.2.1 was used to compute the XANES spectra for each symmetrically inequivalent Sulfur atom. The details of the VASP simulations can be found in the associated manuscript.

Files

File preview

All files

Files (168.3 MiB)

Name Size
md5:7948cf6a61859ec285d574d7a491cac8
405 Bytes Preview Download
md5:09790922056ed95b8f98ed03545909f1
168.3 MiB Download
md5:c0919832a84d5b15a9e3d9d8dde21de3
734 Bytes Download
md5:f6d230bcd366bf3514bf7995fa6edcd6
483 Bytes Download
md5:68a3ca13e8f9f76e8364b876dc0f2e05
4.2 KiB Preview Download
md5:e9b8cc02d82c69d38ba90bae41287442
7.1 KiB Preview Download
md5:b177f499af62da4e7c13c994294bd729
521 Bytes Download

References

Preprint (Preprint/manuscript where data will be discussed)
H. Guo, M. R. Carbone, C. Cao, J. Qu, Y. Du, S. Bak, C. Weiland, F. Wang, S. Yoo, N. Artrith, A. Urban, D. Lu (in prep)

Journal reference (Manuscript detailing structure generation)
H. Guo, Q. Wang, A. Urban, N. Artrith, Chem. Mater. 34, 6702–6712 (2022), doi: 10.1021/acs.chemmater.2c00267