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Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8
DESY, Germany.
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
St Petersburg State Univ, Russia.
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2019 (English)In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 2800Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
NATURE PUBLISHING GROUP , 2019. Vol. 10, article id 2800
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-158965DOI: 10.1038/s41467-019-10589-zISI: 000472840400015PubMedID: 31243286OAI: oai:DiVA.org:liu-158965DiVA, id: diva2:1338146
Note

Funding Agencies|Ministry of Science and High Education of the Russian Federation [K2-2019-001]; Russian Foundation for Basic Research [19-02-00871]; Swedish Research Council (VR) [2015-04391]; Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; SeRC

Available from: 2019-07-19 Created: 2019-07-19 Last updated: 2019-11-12

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