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

Anna Pakhomova (), Georgios Aprilis, Maxim Bykov, Liudmila Gorelova, Sergey S. Krivovichev, Maxim P. Belov, Igor A. Abrikosov and Leonid Dubrovinsky
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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
Maxim P. Belov: Materials Modeling and Development Laboratory, NUST “MISIS”
Igor A. Abrikosov: Linköping University
Leonid Dubrovinsky: University of Bayreuth

Nature Communications, 2019, vol. 10, issue 1, 1-6

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-10589-z

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