Is it possible to synthesize MNg 2 2 + Sb 2 F 11 − 1 2 Ng = Ar Ne He M = Au Ag Cu bulk salt compounds?

The existence and stability of MNg 4 2 +Sb 2 F 11 − 12Ng = Ar Ne He M = Au Ag Cu bulk salt compounds are theoretically investigated in this study. This undertaking is carried out to address the following challenge: synthesizing a bulk salt compound containing a noble gas lighter than Kr. The reliability of theoretical calculations on MNg 4 2 +Sb 2 F 11 − 12Ng = Ar Ne He M = Au Ag Cu systems is assessed by benchmark calculations of the well‐known AuXe 4 2 +Sb 2 F 11 − 12 salt. In the benchmark calculations, a two‐pronged evaluation strategy, including direct and indirect evaluation methods, is used to theoretically investigate the spectroscopic constants of AuXe 4 2 +cation and the existence and stability of the AuXe 4 2 +Sb 2 F 11 − 12 salt. The validity of the theoretical calculation methods in the benchmark calculations of AuXe 4 2 +Sb 2 F 11 − 12 salt allows us to adopt a similar methodology to effectively predict the existence and stability of MNg 4 2 +Sb 2 F 11 ‐ 12Ng = Ar Ne He M = Au Ag Cu salt compounds. Calculations based on the Born‐Haber cycle using estimated lattice energies and some necessary ancillary thermochemical data show that MAr 4 2 +Sb 2 F 11 − 12M = Au Ag Cu salt compounds can be synthesized, and their upper‐limit stable temperatures are estimated to be −237.589, −197.76, and −80.539°C. The CuAr 4 2 +Sb 2 F 11 − 12 salt compound is the most promising candidate. Calculations also show that the MNg 4 2 +Sb 2 F 11 − 12Ng = Ne He M = Au Ag Cu salt compounds cannot be stabilized.