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

Georgios Aprilis, Maxim Bykov, Liudmila Gorelova, Sergey S. Krivovichev, Maxim P. Belov, Igor A. Abrikosov, Leonid Dubrovinsky

Результат исследований: Научные публикации в периодических изданияхстатья

1 цитирование (Scopus)

Выдержка

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.

Язык оригиналаанглийский
Номер статьи2800
ЖурналNature Communications
Том10
Номер выпуска1
DOI
СостояниеОпубликовано - 26 июн 2019

Отпечаток

Beryllium
Rubiaceae
beryllium
Phosphorus
phosphorus
beryllium oxides
Pressure
Inorganic compounds
inorganic compounds
Molecular orbitals
electronics
X-Ray Diffraction
chemical properties
Chemical properties
Anions
Sequence Analysis
oxygen atoms
molecular orbitals
low pressure
routes

Предметные области Scopus

  • Химия (все)
  • Биохимия, генетика и молекулярная биология (все)
  • Физика и астрономия (все)

Цитировать

Aprilis, Georgios ; Bykov, Maxim ; Gorelova, Liudmila ; Krivovichev, Sergey S. ; Belov, Maxim P. ; Abrikosov, Igor A. ; Dubrovinsky, Leonid. / Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8. В: Nature Communications. 2019 ; Том 10, № 1.
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Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8. / Aprilis, Georgios; Bykov, Maxim; Gorelova, Liudmila; Krivovichev, Sergey S.; Belov, Maxim P.; Abrikosov, Igor A.; Dubrovinsky, Leonid.

В: Nature Communications, Том 10, № 1, 2800, 26.06.2019.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe2P2O8

AU - Aprilis, Georgios

AU - Bykov, Maxim

AU - Gorelova, Liudmila

AU - Krivovichev, Sergey S.

AU - Belov, Maxim P.

AU - Abrikosov, Igor A.

AU - Dubrovinsky, Leonid

PY - 2019/6/26

Y1 - 2019/6/26

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AB - 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.

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