Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes
Guo, Haoyue; Carbone, Matthew R.; Cao, Chuntian; Qu, Jianzhou; Du, Yonghua; Bak, Seong Min; Weiland, Conan; Wang, Feng; Yoo, Shinjae; Artrith, Nongnuch; Urban, Alexander; Lu, Deyu
(2023) Scientific data, volume 10, issue 1, pp. 1 - 8
(Article)
Abstract
X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem.
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Mater., 34, 6702 (2022). The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our database contains 2681 S K-edge XAS spectra for 66 crystalline and glassy structure models, making it the largest collection of first-principles computational XAS spectra for glass/ceramic lithium thiophosphates to date. This database can be used to correlate S spectral features with distinct S species based on their local coordination and short-range ordering in sulfide-based solid electrolytes. The data is openly distributed via the Materials Cloud, allowing researchers to access it for free and use it for further analysis, such as spectral fingerprinting, matching with experiments, and developing machine learning models.
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Keywords: Ion conductivity, Structural-characterization, Crystal-structure, State, Li2s-p2s5, Polysulfides, Interface, Stability, Batteries, Evolution, Statistics and Probability, Information Systems, Education, Computer Science Applications, Statistics, Probability and Uncertainty, Library and Information Sciences
ISSN: 2052-4463
Publisher: Nature Publishing Group
Note: Funding Information: 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. The research used the theory and computational resources of the Center for Functional Nanomaterials and Beamlines 7-ID-2 and 8-BM of NSLS-II, which are the U.S. DOE Office of Science User Facilities, 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. Commercial equipment, instruments, or materials are identified in this paper to specify the experimental procedure adequately. Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose. Funding Information: 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. The research used the theory and computational resources of the Center for Functional Nanomaterials and Beamlines 7-ID-2 and 8-BM of NSLS-II, which are the U.S. DOE Office of Science User Facilities, 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. Commercial equipment, instruments, or materials are identified in this paper to specify the experimental procedure adequately. Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose. Publisher Copyright: © 2023, The Author(s).
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