The new non‐centrosymmetric zinc borate Zn2B10O17 with a unique crystal structure

Abstract

AbstractThe novel zinc borate Zn2B10O17 was synthesized under high‐pressure/high‐temperature conditions of 8 GPa and 1573 K in a multianvil apparatus. Single‐crystal X‐ray diffraction revealed a unique crystal structure that crystallizes in the orthorhombic non‐centrosymmetric space group Pmc21 (no. 26) with a=769.15(2), b=711.14(2), c=822.14(2) pm, V=0.450(1) nm3 and two formula units (Z=2) per unit cell. The crystal structure is discussed, SHG measurements, and theoretical calculations at HSEsol level of theory were carried out. Herein, we reported about the novel zinc borate Zn2B10O17. It is synthesizable via high‐pressure/high‐temperature solid state reactions and features a unique crystal structure in the non‐centrosymmetric space group Pmc21 (no. 26), which was confirmed by a SHG‐measurement. The structure of Zn2B10O17 consists of an anionic borate framework, that is formed solely by (BO4) units. The zinc atoms are located in channels along the a‐axis and are tetrahedrally and octahedrally coordinated by oxygen atoms. The crystal structure was confirmed by MAPLE, CHARDI, and BL/BS calculations. Furthermore, theoretical calculations at HSEsol level were performed to obtain insight into the band structure properties and the DOS of the zinc borate. Zn2B10O17 is a colourless, ionic compound with a wide band gap of 8.4 eV and is therefore categorized as insulator.