Journal
CRYSTENGCOMM
Volume 15, Issue 1, Pages 192-198Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2ce26282g
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Funding
- EU
- NCN project AgCENT [2011/01/B/ST5/06673]
- CIW
- CDAC
- UNLV
- LLNL through DOE-NNSA
- LLNL through DOE-BES
- LLNL through NSF
- DOE-BES [DE-AC02-06CH11357]
- Department of Energy [DEFG02-02ER45955]
- Slovenian Research Agency (ARRS) [P1-0045]
- ICM super-computers [G34-10]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1126249] Funding Source: National Science Foundation
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Here we redetermine the crystal structure of Ag(II)SO4, an unusual d(9) system, at 1 atm from powder X-ray data and we report hydrostatic pressure X-ray diffraction experiments on Ag(II)SO4 inside the diamond anvil cell. AgSO4 crystallizes in the monoclinic C2/c cell, with a = 12.8476(2) angstrom, b = 13.6690(4) angstrom, c = 9.36678(19) angstrom, beta = 47.5653(13)degrees, and V = 1214.04(5) angstrom(3) (Z = 16). AgSO4 exhibits bulk modulus, B-0, of 36.9 GPa, and undergoes sluggish decomposition at similar to 23 GPa yielding a high-pressure phase of Ag2S2O7 (K2S2O7-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-0 values of AgSO4, and suggest that the rigidity of the infinite [Ag(SO4)] chains as well as the Jahn-Teller effect for the Ag(II) cation persist even at 30 GPa.
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