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Penta- and hexa-coo...
Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8
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- Pakhomova, Anna (author)
- DESY, Germany
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- Aprilis, Georgios (author)
- Univ Bayreuth, Germany
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- Bykov, Maxim (author)
- Univ Bayreuth, Germany
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- Gorelova, Liudmila (author)
- St Petersburg State Univ, Russia
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- Krivovichev, Sergey S. (author)
- St Petersburg State Univ, Russia; Russian Acad Sci, Russia
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- Belov, Maxim P. (author)
- NUST MISIS, Russia
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- Abrikosov, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Dubrovinsky, Leonid (author)
- Univ Bayreuth, Germany
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(creator_code:org_t)
- 2019-06-26
- 2019
- English.
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In: Nature Communications. - : NATURE PUBLISHING GROUP. - 2041-1723. ; 10
- Related links:
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https://liu.diva-por... (primary) (Raw object)
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https://www.nature.c...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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