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

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:mr-wf
Related Identifier https://doi.org/10.1021/acs.chemmater.2c00267
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:54-0s
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1628
Provenance
Creator Guo, Haoyue; Carbone, Matthew R.; Cao, Chuntian; Qu, Jianzhou; Wang, Feng; Yoo, Shinjae; Artrith, Nongnuch; Urban, Alexander; Lu, Deyu
Publisher Materials Cloud
Contributor Guo, Haoyue; Carbone, Matthew R.; Artrith, Nongnuch; Urban, Alexander; Lu, Deyu
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/x-bzip2; text/x-sh; text/x-python; text/csv
Discipline Materials Science and Engineering