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A novel phase of beryllium fluoride at high pressure†
Maksim S. Rakitin,M. Mahdi Davari Esfahani,Xiang-Feng Zhou,Guang-Rui Qian,Vladimir L. Solozhenko
Physical Chemistry Chemical Physics Pub Date : 08/18/2015 00:00:00 , DOI:10.1039/C5CP04010H
Abstract

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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