BaZn2(HPO3)3: A New Barium Zincophosphite with Short Ultraviolet Cutoff Edge

A new barium zincophosphite BaZn 2 (HPO 3 ) 3 is obtained via a simple hydrothermal reaction. BaZn 2 (HPO 3 ) 3 crystallizes in the P space group and exhibits a novel 3D crystal structure. It possesses a short ultraviolet cutoff edge of 205 nm, corresponding to a large experimental bandgap of 5.55 eV. BaZn 2 (HPO 3 ) 3 also has good thermal stability. This present work provides a comprehensive characterization of its crystal structure and optical properties. Additionally, first-principles calculations are employed to analyze the structure–activity relationship of BaZn 2 (HPO 3 ) 3 . Graphical BaZn 2 (HPO 3 ) 3 possesses a novel 3D anion framework, short ultraviolet cutoff edge, large bandgap, and good thermal stability.