KNa₂Lu(BO₃)₂: A Rare-Earth Borate Crystal Characterized by an Enhanced Birefringence and Wide Ultraviolet Transparency Range

Abstract

Borate materials are of significant interest due to their versatile structural configuration and competitive ultraviolet (UV) transparency range. In this study, we present a novel rare-earth borate crystal, KNa 2 Lu(BO 3 ) 2 , synthesized for the first time through a facile spontaneous crystallization method. It adopts the centrosymmetric space group Pnma (no. 62) and yields a unique three-dimensional (3D) structural network formed by isolated [BO 3 ] plane triangles and distorted [LuO 7 ] polyhedra. This compound displays excellent thermal stability up to ∼990 °C, demonstrating a favorable congruent melting nature. Moreover, KNa 2 Lu(BO 3 ) 2 achieves a notably short UV absorption cutoff at approximately 204 nm, yielding a large band gap of 5.58 eV. Remarkably, it showcases an enlarged birefringence of 0.044 at 1064 nm, implying its potential as a birefringent material. Moreover, density functional theory calculations demonstrate that the optical characteristics are predominantly influenced by fundamental building blocks [BO 3 ] triangles and distorted [LuO 7 ] polyhedra. Our findings demonstrate the potential of KNa 2 Lu(BO 3 ) 2 in the development of a birefringent candidate and enrich the structural chemistry of rare-earth-based borates.

A Rare-Earth-Based Borate Optical Crystal with Enlarged Dihedral Angles of Distinct [BO3] Groups Exhibiting a Wide UV Transparent Range

“…The crystal thickness of the K 2 NaYB 2 O 6 sample was identified by using a CCD diffractometer, specifically the Bruker SMART APEX III. The microscopic birefringence was determined by applying the following equation: R = |Ne – No| × d = Δ n × d , where Δ n , R , and d denote the birefringence, optical range difference, and crystal thickness of K 2 NaYB 2 O 6 , respectively. , …”