Low-temperature crystallography and vibrational properties of rozenite (FeSO₄·4H₂O), a candidate mineral component of the polyhydrated sulfate deposits on Mars


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Feb 18, 2022, 10:55:59", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
      {
        "checksum": "md5:dad10328c3fe1e9fe8d46a9d1137ca5b", 
        "key": "DFT__Materials_cloud.zip", 
        "size": 2611451, 
        "description": "Submission folder; for a detailed description of its contents see README.txt"
      }, 
      {
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        "key": "README.txt", 
        "size": 574, 
        "description": "README File: provides detailed description over the content of this submission"
      }
    ], 
    "mcid": "2022.31", 
    "keywords": [
      "DFT+U", 
      "Raman", 
      "Infrared", 
      "spectroscopy", 
      "phonons", 
      "Mars"
    ], 
    "contributors": [
      {
        "givennames": "Johannes M.", 
        "email": "johannes.meusburger@gmail.com", 
        "familyname": "Meusburger", 
        "affiliations": [
          "ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Chilton, Didcot, Oxfordshire, OX11 0QX, UK", 
          "Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot OX11 0DE, UK", 
          "Camborne School of Mines and Environment and Sustainability Institute, Tremough Campus, University of Exeter, Penryn TR10 9EZ, UK"
        ]
      }, 
      {
        "givennames": "Karen A.", 
        "familyname": "Hudson-Edwards", 
        "affiliations": [
          "Camborne School of Mines and Environment and Sustainability Institute, Tremough Campus, University of Exeter, Penryn TR10 9EZ, UK"
        ]
      }, 
      {
        "givennames": "Chiu C.", 
        "familyname": "Tang", 
        "affiliations": [
          "Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot OX11 0DE, UK"
        ]
      }, 
      {
        "givennames": "Eamonn T.", 
        "familyname": "Connolly", 
        "affiliations": [
          "Diamond Light Source, Harwell Science and Innovation Campus, Fermi Avenue, Didcot OX11 0DE, UK"
        ]
      }, 
      {
        "givennames": "Rich A.", 
        "familyname": "Crane", 
        "affiliations": [
          "Camborne School of Mines and Environment and Sustainability Institute, Tremough Campus, University of Exeter, Penryn TR10 9EZ, UK"
        ]
      }, 
      {
        "givennames": "A. Dominic", 
        "familyname": "Fortes", 
        "affiliations": [
          "ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Chilton, Didcot, Oxfordshire, OX11 0QX, UK"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:fd-31", 
    "title": "Low-temperature crystallography and vibrational properties of rozenite (FeSO\u2084\u00b74H\u2082O), a candidate mineral component of the polyhydrated sulfate deposits on Mars", 
    "id": "1261", 
    "description": "Rozenite (FeSO\u2084\u00b74H\u2082O) is a candidate mineral component of the polyhydrated sulfate deposits on the surface and in the subsurface of Mars. In order to better understand its behavior at temperature conditions prevailing on the martian surface and aid its identification in ongoing and future Rover missions we have carried out a combined experimental and computational study of the mineral\u2019s structure and properties. We collected neutron powder diffraction data at temperatures ranging from 21 \u2013 290 K, room temperature synchrotron X-ray data and Raman spectra. Moreover, first-principles calculations of the vibrational properties of rozenite were carried out to aid the interpretation of the Raman spectrum.  In this work, we demonstrated how combining Raman spectroscopy and X-ray diffraction of the same sample material sealed inside a capillary with complementary first principles calculations yields accurate reference Raman spectra. This workflow enables the construction of a reliable Raman spectroscopic database for planetary exploration, which will be invaluable to shed light on the geological past as well as in identifying resources for the future colonization of planetary bodies throughout the solar system. \nIn this dataset, the self-consistent DFT+U as well as \u0393-point phonon calculations, that were compared to the experimentally determined frequencies of the Raman-active modes, are reported, whereas the experimental data was submitted to crystallographic data-bases (i.e., CCSD and ICSD).", 
    "owner": 689, 
    "_oai": {
      "id": "oai:materialscloud.org:1261"
    }, 
    "conceptrecid": "1260", 
    "references": [
      {
        "comment": "paper in preparation", 
        "citation": "Johannes M. Meusburger, Karen A. Hudson-Edwards, Chiu C. Tang, Eamonn T. Connolly, Rich A. Crane, A. Dominic Fortes, for submission to American Mineralogist, (2022) [in preparation]", 
        "type": "Preprint"
      }
    ]
  }, 
  "updated": "2022-02-18T09:56:00.003928+00:00", 
  "revision": 5, 
  "id": "1261", 
  "created": "2022-02-17T23:17:08.936072+00:00"
}