Dataset of disorder-stabilized unfavorable coordination in complex ABX₂ compounds

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{
  "metadata": {
    "edited_by": 1345, 
    "owner": 1345, 
    "_oai": {
      "id": "oai:materialscloud.org:2155"
    }, 
    "description": "The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree of ionicity or covalency of the material. Based on this principle, materials with similar chemical compositions can be successfully categorized into different coordination groups. However, counterexamples recently emerged in complex ternary compounds. For instance, strongly covalent IB-IIIA-VIA\u2082 compounds, such as AgInS\u2082, prefer tetrahedrally coordinated structure (TCS), while strongly ionic IA-VA-VIA\u2082 compounds, such as NaBiS\u2082, would favor octahedrally coordinated structure (OCS). One naturally expects that IB-VA-VIA\u2082 compounds with intermediate ionicity or covalency, such as AgBiS\u2082, should then have a mix-coordinated structure (MCS) consisting of covalent AgS\u2084 tetrahedra and ionic BiS\u2086 octahedra. Surprisingly, only OCS was observed experimentally for AgBiS\u2082. To resolve this puzzle, we perform first-principles studies of the phase stabilities of ternary compounds at finite temperatures. We find that AgBiS\u2082 indeed prefers MCS at the ground state, in agreement with the typical expectation, but under experimental synthesis conditions disordered OCS becomes energetically more favorable because of its low mixing energy and high configurational entropy. This dataset includes structural information for the MCS and OCS configurations of ABX\u2082 compounds, along with the principal input data used for each calculation.", 
    "mcid": "2024.63", 
    "id": "2155", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "Han-Pu Liang, et al. J. Am. Chem. Soc.", 
        "type": "Journal reference", 
        "url": "https://pubs.acs.org/doi/10.1021/jacs.4c04201", 
        "comment": "Preprint where the data is discussed", 
        "doi": "10.1021/jacs.4c04201"
      }
    ], 
    "doi": "10.24435/materialscloud:k5-qx", 
    "keywords": [
      "first principles", 
      "VASP", 
      "grand canonical Monte Carlo"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Beijing Computational Science Research Center, Beijing, 100193, China"
        ], 
        "familyname": "Liang", 
        "email": "hanpuliang@csrc.ac.cn", 
        "givennames": "Han-Pu"
      }, 
      {
        "affiliations": [
          "Department of Physics, University of Science and Technology of China, Hefei 230026, China"
        ], 
        "familyname": "Li", 
        "email": "lcn1996@mail.ustc.edu.cn", 
        "givennames": "Chuan-Nan"
      }, 
      {
        "affiliations": [
          "Department of Physics, Beihang University, Beijing 100191, China"
        ], 
        "familyname": "Zhou", 
        "givennames": "Ran"
      }, 
      {
        "affiliations": [
          "Beijing Computational Science Research Center, Beijing, 100193, China"
        ], 
        "familyname": "Xu", 
        "givennames": "Xun"
      }, 
      {
        "affiliations": [
          "School of Materials Science and Engineering, Northwestern Polytechnical University, Xi\u2019an, 710072, China"
        ], 
        "familyname": "Zhang", 
        "givennames": "Xie"
      }, 
      {
        "affiliations": [
          "Key Laboratory for Comprehensive Energy Saving of Cold Regions Architecture of Ministry of Education, School of Materials Science and Engineering, Jilin Jianzhu University, Changchun, China"
        ], 
        "familyname": "Yang", 
        "givennames": "Jingxiu"
      }, 
      {
        "affiliations": [
          "Beijing Computational Science Research Center, Beijing, 100193, China"
        ], 
        "familyname": "Wei", 
        "givennames": "Su-Huai"
      }
    ], 
    "conceptrecid": "2154", 
    "version": 1, 
    "publication_date": "Apr 24, 2024, 12:24:10", 
    "is_last": true, 
    "status": "published", 
    "_files": [
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        "checksum": "md5:32f51fb7957f170f5365acc267e38bf7", 
        "description": "This dataset includes structural information for the MCS and OCS configurations of ABX2 compounds, along with the principal input data used for each calculation.", 
        "key": "upload-MaterialCloud.zip"
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        "description": "upload file description", 
        "key": "README.md"
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    ], 
    "title": "Dataset of disorder-stabilized unfavorable coordination in complex ABX\u2082 compounds"
  }, 
  "id": "2155", 
  "updated": "2024-05-29T07:32:21.998215+00:00", 
  "created": "2024-04-24T08:42:52.033872+00:00", 
  "revision": 6
}