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Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8

Author

Listed:
  • Anna Pakhomova

    (Deutsches Elektronen-Synchrotron (DESY))

  • Georgios Aprilis

    (University of Bayreuth)

  • Maxim Bykov

    (University of Bayreuth)

  • Liudmila Gorelova

    (Saint-Petersburg State University)

  • Sergey S. Krivovichev

    (Saint-Petersburg State University
    Russian Academy of Sciences, Fersmana 14)

  • Maxim P. Belov

    (Materials Modeling and Development Laboratory, NUST “MISIS”)

  • Igor A. Abrikosov

    (Linköping University)

  • Leonid Dubrovinsky

    (University of Bayreuth)

Abstract

Beryllium oxides have been extensively studied due to their unique chemical properties and important technological applications. Typically, in inorganic compounds beryllium is tetrahedrally coordinated by oxygen atoms. Herein based on results of in situ single crystal X-ray diffraction studies and ab initio calculations we report on the high-pressure behavior of CaBe2P2O8, to the best of our knowledge the first compound showing a step-wise transition of Be coordination from tetrahedral (4) to octahedral (6) through trigonal bipyramidal (5). It is remarkable that the same transformation route is observed for phosphorus. Our theoretical analysis suggests that the sequence of structural transitions of CaBe2P2O8 is associated with the electronic transformation from predominantly molecular orbitals at low pressure to the state with overlapping electronic clouds of anions orbitals.

Suggested Citation

  • Anna Pakhomova & Georgios Aprilis & Maxim Bykov & Liudmila Gorelova & Sergey S. Krivovichev & Maxim P. Belov & Igor A. Abrikosov & Leonid Dubrovinsky, 2019. "Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8," Nature Communications, Nature, vol. 10(1), pages 1-6, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-10589-z
    DOI: 10.1038/s41467-019-10589-z
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