A Rare-Earth-Based Borate Optical Crystal with Enlarged Dihedral Angles of Distinct [BO3] Groups Exhibiting a Wide UV Transparent Range.
Inorg Chem
; 63(31): 14786-14793, 2024 Aug 05.
Article
in En
| MEDLINE
| ID: mdl-39054963
ABSTRACT
Borates, as advanced optical materials, have garnered wide interest due to their diverse structural configurations and great potential for applications in the ultraviolet (UV) regions. Herein, we synthesized a new rare-earth borate crystal, namely, K2NaYB2O6, which is classified as one of the ABReB2O6 compounds, where A and B represent alkali metal and Re denotes rare-earth metal. K2NaYB2O6 adopts in the monoclinic space group P21/c (No. 14), showcasing a three-dimensional (3D) framework composed of a planar triangular configuration of [BO3] units and distortive [YO7] polyhedra. Notably, both dihedral angles between distinct [BO3] units reach 79.6°, which represents an unprecedented structural feature in monoclinic ABReB2O6-type crystals. Moreover, the compound has a short UV absorption edge at around 204 nm, corresponding to a wide band gap of approximately 5.67 eV. Additionally, it possesses a moderate birefringence of 0.028 at 1064 nm. Further analysis utilizing theoretical calculations suggests that the optical behaviors of K2NaYB2O6 are mainly governed by its basic structural unit [BO3] triangles and distorted [YO7] polyhedra. These findings enrich the structure chemistry of rare-earth borates and offer valuable insights for the design of optical crystals in the UV wavelength range.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Inorg Chem
Year:
2024
Document type:
Article
Affiliation country:
China
Country of publication:
United States