M(B(SeO3)3)H2O (M = Al, Ga): the first boroselenites with a unique sandwich like double-layer structure

Abstract

Exploration of new types of borates is important because of their promising applications in diverse fields. Two new boroselenites, namely, M(B(SeO₃)₃)H₂O (M = Al, Ga), which represent the first IIIA metal boroselenite, were synthesized by hydrothermal reactions. M(B(SeO₃)₃)H₂O (M = Al, Ga) possesses a unique sandwich like double-layer structure formed by two 2D [MSe₂O₈]⁵⁻ layers interconnected by 1D [BSeO₅]³⁻ chains. More interestingly, both compounds display large band gaps (4.86/4.79 eV) and moderate birefringences (Δn = 0.063/0.064 at 1064 nm) based on density functional theory (DFT) calculations.