Prediction of Stable Silver Fluorides

Abstract

Silver fluorides form a variety of stable compounds at ambient and high-pressure conditions, but existing experiments and theoretical predictions provide an incomplete picture. Using a first-principles variable-composition evolutionary algorithm, we searched for stable silver fluorides at pressures up to 300 GPa. The obtained pressure−composition phase diagram is rather different from previous theoretical results and contains hitherto unknown phases. We discuss the predicted phases and provide a detailed description of the electronic correlation effects in the Ag−F system.

Crystal structure reinvestigation of silver(I) fluoride, AgF

“…Ag 2 F 5 , or Ag II F[Ag III F 4 ], was structurally characterized by single-crystal X-ray diffraction (Fischer & Mu ¨ller, 2002), whereas the crystal structure of Ag 3 F 8 , or Ag II [Ag III F 4 ] 2 , was determined by synchrotron powder X-ray diffraction (Graudejus et al, 2000). Two recent reports explored the pressure-composition phase diagram of binary silver fluorides by theoretical methods (Kurzydłowski et al, 2021;Rybin et al, 2022).…”