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

Haoyue Guo1*, Matthew R. Carbone2*, Chuntian Cao2, Jianzhou Qu1, Feng Wang3,4, Shinjae Yoo2, Nongnuch Artrith1,5,6*, Alexander Urban1,5,7*, Deyu Lu8*

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

* Corresponding authors emails: haoyue1619@gmail.com, mcarbone@bnl.gov, n.artrith@uu.nl, au2229@columbia.edu, dlu@bnl.gov
DOI10.24435/materialscloud:6z-qm [version v3]

Publication date: Apr 12, 2023

How to cite this record

Haoyue Guo, Matthew R. Carbone, Chuntian Cao, Jianzhou Qu, Feng Wang, Shinjae Yoo, Nongnuch Artrith, Alexander Urban, Deyu Lu, Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes, Materials Cloud Archive 2023.59 (2023), https://doi.org/10.24435/materialscloud:6z-qm


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. Acknowledgements: We acknowledge financial support by the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Contract No. DE-SC0012704. These results used the computational resources of the Center for Functional Nanomaterials and the Scientific Data and Computing Center, a component of the Computational Science Initiative, at Brookhaven National Laboratory under the Contract No. DE-SC0012704. We also acknowledge computing resources from Columbia University’s Shared Research Computing Facility project, which is supported by NIH Research Facility Improvement Grant 1G20RR030893-01, and associated funds from the New York State Empire State Development, Division of Science Technology and Innovation (NYSTAR) Contract C090171, both awarded April 15, 2010.

Materials Cloud sections using this data

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File name Size Description
168.3 MiB Database
3.7 MiB Broadened and un-broadened materials spectra
734 Bytes Helper script (see README)
483 Bytes Helper script (see README)
7.1 KiB Index of materials compounds type and origin
521 Bytes Helper script (see README)
4.3 KiB Database README


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

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


amorphous LPS x-ray absorption spectroscopy VASP LPS