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.
Highlights
Beryllium oxides have been extensively studied due to their unique chemical properties and important technological applications
Due to the broad technological applications of beryllium oxocompounds[1,2,3], their structure and chemical bonding became a focus of a number of recent experimental and theoretical studies
We present results of high-pressure single-crystal X-ray diffraction (SCXRD) experiments conjoined with ab initio density functional theory (DFT) calculations that evidence a step-wise transition of Be and P coordination from tetrahedral to octahedral through trigonal bipyramidal
Summary
Beryllium oxides have been extensively studied due to their unique chemical properties and important technological applications. 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). Cases with Be in coordination higher than four have not been observed experimentally for inorganic compounds, though recent ab initio calculation studies on BeO27 and BeO8 have predicted the formation of BeO6 octahedra with ionic Be–O bonding at high pressures. We present results of high-pressure single-crystal X-ray diffraction (SCXRD) experiments conjoined with ab initio density functional theory (DFT) calculations that evidence a step-wise transition of Be and P coordination from tetrahedral to octahedral through trigonal bipyramidal
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