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Updated: Oct 5, 2025

Synthesis and Microdiffraction at Extreme Pressures and Temperatures
Published on: October 7, 2013
Stability of hypothetical AgIICl2 polymorphs under high pressure, revisited: a computational study
Adam Grzelak1, Wojciech Grochala2
1Center for New Technologies, University of Warsaw, Banacha 2C, 02-097, Warszawa, Poland. a.grzelak@cent.uw.edu.pl.
Abstract:
A comparative computational study of stability of candidate structures for an as-yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards charge transfer and decomposition into silver(I) chloride and chlorine within the DFT and hybrid-DFT approaches in the entire studied pressure range. Within SCAN approach, several of the "true" AgIICl2 polymorphs (i.e. containing Ag(II) species) exhibit a region of stability below ca. 20 GPa. However, their stability with respect to aforementioned decomposition decreases with pressure by account of all three DFT methods, which suggests a limited possibility of high-pressure synthesis of AgCl2. Some common patterns in pressure-induced structural transitions observed in the studied systems also emerge, which further testify to an instability of hypothetical AgCl2 towards charge transfer and phase separation.
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