High‐pressure Synthesis, Structure, IR Spectroscopy, and Theoretical Calculations of the New Silver Tetraborate Ag2B4O7 with a Unique Crystal Structure

Abstract

AbstractAg2B4O7 is synthesized at high‐pressure/high‐temperature conditions of 11 GPa and 1073 K in a multianvil device. It crystallizes in the monoclinic centrosymmetric space group P21/c (no. 14) with four formula units per unit cell (Z=4). The cell parameters are a=787.53(3), b=651.63(2), c=943.88(3) pm, β=107.911(2)°, and V=460.90(3) Å3. Ag2B4O7 crystallizes in a unique crystal structure that consists of complex anionic borate layers with Ag+ ions in between. Additionally, the silver cations show argentophilic interactions. The compound was analysed via single‐crystal and powder diffraction as well as infrared spectroscopy. Furthermore, theoretical calculations at HSEsol level were conducted.