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Issue 1, 2013
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Redetermination of crystal structure of Ag(II)SO4 and its high-pressure behavior up to 30 GPa

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Abstract

Here we redetermine the crystal structure of Ag(II)SO4, an unusual d9 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) Å, b = 13.6690(4) Å, c = 9.36678(19) Å, β = 47.5653(13)°, and V = 1214.04(5) Å3 (Z = 16). AgSO4 exhibits bulk modulus, B0, of 36.9 GPa, and undergoes sluggish decomposition at ∼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 B0 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.

Graphical abstract: Redetermination of crystal structure of Ag(ii)SO4 and its high-pressure behavior up to 30 GPa

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Publication details

The article was received on 11 Aug 2012, accepted on 18 Oct 2012 and first published on 08 Nov 2012


Article type: Paper
DOI: 10.1039/C2CE26282G
Citation: CrystEngComm, 2013,15, 192-198
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    Redetermination of crystal structure of Ag(II)SO4 and its high-pressure behavior up to 30 GPa

    M. Derzsi, A. Budzianowski, V. V. Struzhkin, P. J. Malinowski, P. J. Leszczyński, Z. Mazej and W. Grochala, CrystEngComm, 2013, 15, 192
    DOI: 10.1039/C2CE26282G

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