A novel phase of beryllium fluoride at high pressure

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 betw...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-01, Vol.17 (39), p.26283-26288
Main Authors: Rakitin, Maksim S, Oganov, Artem R, Niu, Haiyang, Esfahani, M Mahdi Davari, Zhou, Xiang-Feng, Qian, Guang-Rui, Solozhenko, Vladimir L
Format: Article
Language:English
Subjects:
Analogies
Atomic structure
Beryllium fluorides
Physical chemistry
Silicon dioxide
Symmetry
Synthesis
Unit cell
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp04010h