Chuntian Cao^1*, Matthew R. Carbone¹, Jagriti S. Shekhawat², Cem Komurcuoglu², Haoyue Guo², Shinjae Yoo¹, Nongnuch Artrith³, Alexander Urban^2,4*, Deyu Lu^5*

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

* Corresponding authors emails: ccao@bnl.gov, au2229@columbia.edu, dlu@bnl.gov

DOI10.24435/materialscloud:kn-mb [version v1]

Publication date: Aug 23, 2023

How to cite this record

Chuntian Cao, Matthew R. Carbone, Jagriti S. Shekhawat, Cem Komurcuoglu, Haoyue Guo, Shinjae Yoo, Nongnuch Artrith, Alexander Urban, Deyu Lu, Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes, Materials Cloud Archive 2023.130 (2023), https://doi.org/10.24435/materialscloud:kn-mb

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 Li_12-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).

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:e80e9f012ddbcf6c1c57c17feb08f0b9	5.0 KiB	README
database_delithiated_LPS.tar.gz MD5md5:2c584f2e5380b7af1f0056dbff64947d	1.0 GiB	Database

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External references

Keywords

X-ray absorption spectroscopy lithium phosphorus sulfide VASP lithium ion batteries solid electrolyte