Structural Motif Cosubstitution Strategy for Designing Fluoroaluminoborate with the Sr₂Be₂B₂O₇-Type Double-Layered Structure

Abstract

The cosubstitution strategy often was applied to design borate optical crystal materials. Revealingly, a fluoroaluminoborate Sr 2 Al 2.18 B 5.82 O 13 F 2 with Sr 2 Be 2 B 2 O 7 (SBBO) double-layered like configuration has been rationally designed and successfully synthesized based on structural motif cosubstitution strategy via the high-temperature solution method. In Sr 2 Al 2.18 B 5.82 O 13 F 2 , a structural motif, the [Al 2 B 6 O 14 F 4 ] unit, with edge-sharing [AlO 4 F 2 ] octahedra was filled in interlamination of double-layer structure. The research indicates that Sr 2 Al 2.18 B 5.82 O 13 F 2 features a short ultraviolet cutoff edge (<200 nm) and moderate birefringence (∼0.058 @ 1064 nm). As the first reported linker in the interlamination of double-layer structures, the [Al 2 B 6 O 14 F 4 ] unit enlightens the synthesis and discovery of new layered structures in borates.

Recent advances in rational structure design for nonlinear optical crystals: leveraging advantageous templates

“…It is worth mentioning that the significant progress made in recent years in the discovery of new NLO crystals, is also significantly attributed to advancements in structural prediction aided by first-principles material calculations. 2,31,32…”

“…It is worth mentioning that the significant progress made in recent years in the discovery of new NLO crystals, is also significantly attributed to advancements in structural prediction aided by firstprinciples material calculations. 2,31,32 Template design is a crucial strategy in contemporary materials science, 33,34 particularly in the case of perovskites. These versatile materials offer unprecedented control over structural, optical, and electronic properties, making them highly valuable for various modern applications.…”

CsAlB3O6Cl: the rational construction of a KBBF-type structure with aligned 2∞[AlB3O6Cl] layers via introducing unprecedented [AlO3Cl] tetrahedra

“…S9, ESI†), which is comparable to other aluminoborates K 3 Ba 3 Li 2 Al 4 B 6 O 20 F (0.063@532 nm), Sr 2 Al 2.18 B 5.82 O 13 F 2 (0.058@1064 nm), LiBaAl(BO 3 ) 2 (0.042@1064 nm), and β-Rb 2 Al 2 B 2 O 7 (0.057@1064 nm). 5 b ,16 To investigate the contribution of different units to the birefringence of CsAlB 3 O 6 Cl, bonding electron density differences (Δ ρ ) of [B 3 O 6 ], [AlO 3 Cl], [Cs(1)O 12 ] and [Cs(2)Cl 6 ] were calculated using the REDA method. 17 As shown in Fig.…”