High-pressure polymorphs of Li(2)BeH(4) predicted by first-principles calculations

J Phys Condens Matter. 2009 Sep 23;21(38):385405. doi: 10.1088/0953-8984/21/38/385405. Epub 2009 Aug 27.

Abstract

We report two orthorhombic high-pressure polymorphs of β- Na(2)SO(4)- and La(2)NiO(4)-type structures for lithium beryllium hydrides (Li(2)BeH(4)) predicted by first-principles calculations. The β- Na(2)SO(4)-type structure possesses BeH(4) tetrahedra, similar to the zero-pressure α-Li(2)BeH(4) structure, but in dramatic contrast to the peculiar BeH(4) octahedral layer in the La(2)NiO(4)-type structure. The β- Na(2)SO(4)-type structure energetically surpasses the α-Li(2)BeH(4) structure for stability above 7.2 GPa, which is nicely correlated with the experimental transition pressure of 9.1 GPa. Further transformation to the La(2)NiO(4)-type structure is predicted at 28.8 GPa. The two transitions are identified as first-order in nature with volume contractions of 3.32% and 5.17%, respectively. Our current discovery has ruled out the previously proposed Cs(2)MgH(4)-type structure as the candidate for the high-pressure phase.