Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes


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{
  "created": "2023-08-19T00:45:25.610112+00:00", 
  "metadata": {
    "references": [
      {
        "citation": "C. Cao, M. R. Carbone, C. Komurcuoglu, J. S. Shekhawat, K. Sun, H. Guo, S. Liu, K. Chen, S.-M. Bak, Y. Du, C. Weiland, X. Tong, D. Steingart, S. Yoo, N. Artrith, A. Urban, D. Lu, F. Wang, arXiv preprint, arXiv:2310.00794 (2023).", 
        "type": "Preprint"
      }
    ], 
    "mcid": "2023.130", 
    "id": "1869", 
    "is_last": true, 
    "title": "Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes", 
    "publication_date": "Aug 23, 2023, 10:59:04", 
    "edited_by": 1112, 
    "_oai": {
      "id": "oai:materialscloud.org:1869"
    }, 
    "version": 1, 
    "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 \u03b2-Li<sub>3</sub>PS<sub>4</sub> with density functional theory calculations, where we systematically enumerated distinct lithium/vacancy orderings in the super cells with the general composition Li<sub>12-x</sub>P<sub>4</sub>S<sub>16</sub> (i.e., four Li<sub>3</sub>PS<sub>4</sub> 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).", 
    "status": "published", 
    "license_addendum": null, 
    "keywords": [
      "X-ray absorption spectroscopy", 
      "lithium phosphorus sulfide", 
      "VASP", 
      "lithium ion batteries", 
      "solid electrolyte"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 1112, 
    "contributors": [
      {
        "affiliations": [
          "Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Cao", 
        "email": "ccao@bnl.gov", 
        "givennames": "Chuntian"
      }, 
      {
        "affiliations": [
          "Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Carbone", 
        "givennames": "Matthew R."
      }, 
      {
        "affiliations": [
          "Department of Chemical Engineering, Columbia University, New York, NY 10027, USA"
        ], 
        "familyname": "Shekhawat", 
        "givennames": "Jagriti S."
      }, 
      {
        "affiliations": [
          "Department of Chemical Engineering, Columbia University, New York, NY 10027, USA"
        ], 
        "familyname": "Komurcuoglu", 
        "givennames": "Cem"
      }, 
      {
        "affiliations": [
          "Department of Chemical Engineering, Columbia University, New York, NY 10027, USA"
        ], 
        "familyname": "Guo", 
        "givennames": "Haoyue"
      }, 
      {
        "affiliations": [
          "Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Yoo", 
        "givennames": "Shinjae"
      }, 
      {
        "affiliations": [
          "Materials Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, 3584 CG Utrecht, The Netherlands"
        ], 
        "familyname": "Artrith", 
        "givennames": "Nongnuch"
      }, 
      {
        "affiliations": [
          "Department of Chemical Engineering, Columbia University, New York, NY 10027, USA", 
          "Columbia Electrochemical Energy Center (CEEC), Columbia University, New York, NY 10027, USA"
        ], 
        "familyname": "Urban", 
        "email": "au2229@columbia.edu", 
        "givennames": "Alexander"
      }, 
      {
        "affiliations": [
          "Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Lu", 
        "email": "dlu@bnl.gov", 
        "givennames": "Deyu"
      }
    ], 
    "conceptrecid": "1868", 
    "doi": "10.24435/materialscloud:kn-mb", 
    "_files": [
      {
        "size": 5131, 
        "key": "README.md", 
        "description": "README", 
        "checksum": "md5:e80e9f012ddbcf6c1c57c17feb08f0b9"
      }, 
      {
        "size": 1122240132, 
        "key": "database_delithiated_LPS.tar.gz", 
        "description": "Database", 
        "checksum": "md5:2c584f2e5380b7af1f0056dbff64947d"
      }
    ]
  }, 
  "id": "1869", 
  "updated": "2023-10-17T16:50:38.339296+00:00", 
  "revision": 13
}