Determination of the high-pressure domain of stability of BeSiO 3 and characterization of its crystal structure and properties.

Using density-functional theory calculations, we determined the pressure domain of stability of beryllium metasilicate, BeSiO ₃ , an elusive compound for which no stable polymorph is known until now. We found that BeSiO ₃ is stable at pressures above 9 GPa, a condition that makes it accessible with a large-volume press. After considering the cubic, orthorhombic, and hexagonal perovskite structures and the Ilmenite structure, known from related compounds, we propose that the most stable structure among them is the orthorhombic perovskite structure described by space group Pnma . The unit-cell parameters of this structure are a = 4.966 Å, b = 7.160 Å, and c = 4.374 Å. We also determined the frequencies of Raman and infrared phonons, the elastic constants and modulus, and the electronic band structure for the orthorhombic perovskite structure. Finally, the pressure dependence of unit-cell parameters was calculated. Compression was found to be slightly anisotropic, with the axial compressibilities decreasing following the sequence κ _b > κ _c > κ _a . In addition, we found that BeSiO ₃ is quite incompressible with a bulk modulus of 242 GPa, which makes it one of the less compressible silicates. To understand, such a large bulk modulus, both the quantum theory of atoms in molecules and the electron localization function decomposition were utilized to analyze the bonding and to relate it to the mechanical properties.