Redetermination of crystal structure of Ag(ii)SO sub(4) and its high-pressure behavior up to 30 GPa

Here we redetermine the crystal structure of Ag(ii)SO sub(4), an unusual d super(9) system, at 1 atm from powder X-ray data and we report hydrostatic pressure X-ray diffraction experiments on Ag(ii)SO sub(4) inside the diamond anvil cell. AgSO sub(4) crystallizes in the monoclinic C2/c cell, with a= 12.8476(2) Aa, b= 13.6690(4) Aa, c= 9.36678(19) Aa, beta = 47.5653(13) degree , and V= 1214.04(5) Aa super(3) (Z= 16). AgSO sub(4) exhibits bulk modulus, B super(0), of 36.9 GPa, and undergoes sluggish decomposition at similar to 23 GPa yielding a high-pressure phase of Ag sub(2)S sub(2)O sub(7) (K sub(2)S sub(2)O sub(7)-type), with the substrate and product coexisting at 30 GPa. Theoretical calculations within Density Functional Theory for the C2/c cell nicely reproduce the observed trend for lattice constants as well as the B super(0) values of AgSO sub(4), and suggest that the rigidity of the infinite [Ag(SO sub(4))] chains as well as the Jahn-Teller effect for the Ag(ii) cation persist even at 30 GPa.