The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study


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{
  "id": "237", 
  "metadata": {
    "title": "The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study", 
    "doi": "10.24435/materialscloud:2019.0068/v1", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "molecular dynamics", 
      "MARVEL/Inc1", 
      "electrochemical stability", 
      "polarizable force-fields", 
      "density-functional theory", 
      "solid-state electrolyte", 
      "Li-ion batteries"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Kahle", 
        "email": "leonid.kahle@epfl.ch", 
        "givennames": "Leonid"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Cheng", 
        "givennames": "Xi"
      }, 
      {
        "affiliations": [
          "IBM Research\u2013Zurich, CH-8803 R\u00fcschlikon, Switzerland"
        ], 
        "familyname": "Binninger", 
        "givennames": "Tobias"
      }, 
      {
        "affiliations": [
          "Electrochemistry Laboratory, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Lacey", 
        "givennames": "Steven D."
      }, 
      {
        "affiliations": [
          "IBM Research\u2013Zurich, CH-8803 R\u00fcschlikon, Switzerland"
        ], 
        "familyname": "Marcolongo", 
        "givennames": "Aris"
      }, 
      {
        "affiliations": [
          "IBM Research\u2013Zurich, CH-8803 R\u00fcschlikon, Switzerland"
        ], 
        "familyname": "Zipoli", 
        "givennames": "Federico"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Gilardi", 
        "givennames": "Elisa"
      }, 
      {
        "affiliations": [
          "Electrochemistry Laboratory, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Villevieille", 
        "givennames": "Claire"
      }, 
      {
        "affiliations": [
          "Electrochemistry Laboratory, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "El Kazzi", 
        "givennames": "Mario"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "Laboratory for Multiscale Materials Experiments, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Pergolesi", 
        "givennames": "Daniele"
      }
    ], 
    "_files": [
      {
        "description": "This zip file contains the classical trajectories of Li7TaO6. How the folders are structured is described in the README.", 
        "checksum": "md5:f403d4f195fb2fc132afdfe31a9082ae", 
        "size": 7454018303, 
        "key": "trajectories.zip"
      }, 
      {
        "description": "This AiiDA export file contains the first-principles molecular dynamics trajectories, all produced and stored with AiiDA.", 
        "checksum": "md5:68ee160ede7788c651879b46eee57adb", 
        "size": 1189481962, 
        "key": "tantalate.aiida"
      }, 
      {
        "description": "The README contains information on the main content. It describes the AiiDA export file that contains the first-principles molecular dynamics trajectories and the folder structure where the classical trajectories are saved.", 
        "checksum": "md5:a58ddff142a8766fd397a33fe0022d40", 
        "size": 1335, 
        "key": "README.txt"
      }
    ], 
    "references": [
      {
        "type": "Preprint", 
        "doi": "", 
        "citation": "L. Kahle, X. Cheng, T. Binninger, S. D. Lacey, A. Marcolongo, F. Zipoli, E. Gilardi, C. Villevieille, M. El Kazzi, N. Marzari, D. Pergolesi, arXiv:1910.11079 [cond-mat], October 2019", 
        "comment": "", 
        "url": "https://arxiv.org/abs/1910.11079"
      }
    ], 
    "conceptrecid": "236", 
    "version": 1, 
    "edited_by": 98, 
    "id": "237", 
    "owner": 2, 
    "mcid": "2019.0068/v1", 
    "is_last": true, 
    "status": "published", 
    "description": "We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of \u223c0.29 eV and a high ionic conductivity of 5.7\u00d710\u22124 S cm\u22121 at room temperature (300 K). We find evidence for a wide electrochemical stability window from both calculations and experiments, suggesting its viable use as a solid-state electrolyte in next-generation solid-state Li-ion batteries. To assess its applicability in an electrochemical energy storage system, we performed electrochemical impedance spectroscopy measurements on multicrystalline pellets, finding substantial ionic conductivity, if below the values predicted from simulation. We further elucidate the relationship between synthesis conditions and the observed ionic conductivity using X-ray diffraction, inductively coupled plasma optical emission spectrometry, and X-ray photoelectron spectroscopy, and study the effects of Zr and Mo doping. ", 
    "license_addendum": "", 
    "_oai": {
      "id": "oai:materialscloud.org:237"
    }, 
    "publication_date": "Oct 25, 2019, 00:00:00"
  }, 
  "revision": 1, 
  "updated": "2019-10-25T00:00:00+00:00", 
  "created": "2020-05-12T13:53:20.001006+00:00"
}