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Issue 39, 2015
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A novel phase of beryllium fluoride at high pressure

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A previously unknown thermodynamically stable high-pressure phase of BeF2 has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18–27 GPa. Its structure has C2/c space group symmetry and contains 18 atoms in the primitive unit cell. Given the analogy between BeF2 and SiO2, silica phases have been investigated as well, but the new phase has not been observed to be thermodynamically stable for this system. However, it is found to be metastable and to have comparable energy to the known metastable phases of SiO2, suggesting a possibility of its synthesis.

Graphical abstract: A novel phase of beryllium fluoride at high pressure

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The article was received on 10 Jul 2015, accepted on 13 Aug 2015 and first published on 18 Aug 2015

Article type: Paper
DOI: 10.1039/C5CP04010H
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Phys. Chem. Chem. Phys., 2015,17, 26283-26288

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    A novel phase of beryllium fluoride at high pressure

    M. S. Rakitin, A. R. Oganov, H. Niu, M. M. D. Esfahani, X. Zhou, G. Qian and V. L. Solozhenko, Phys. Chem. Chem. Phys., 2015, 17, 26283
    DOI: 10.1039/C5CP04010H

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