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The Structure of Cs_3(HSO_4)_2(H_2PO_4) - a New Compound with a Superprotonic Transition

Haile, S. M. and Kreuer, K.-D. and Maier, J. (1995) The Structure of Cs_3(HSO_4)_2(H_2PO_4) - a New Compound with a Superprotonic Transition. Acta crystallographica. Section B, Structural science, 51 (5). pp. 680-687. ISSN 0108-7681. doi:10.1107/S0108768195005684.

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Solid-solution studies in the CsHSO₄-CsH₂PO₄ system carded out in a search for low-temperature proton conducting materials yielded the new compound Cs₃(HSO₄)₂(H₂PO₄) [tricesium bis(hydrogensulfate) dihydrogenphosphate]. Single-crystal X-ray measurements (performed at room temperature) revealed that Cs₃(HSO₄)₂(H₂PO₄) crystallizes in space group P2₁/n and has lattice parameters a=19.546(3), b=7.8798(10), c=9.1854(17)Å and β=100.536(14)°. With four formula units in the unit cell, and a cell volume of 1390.7(4)ų, Cs₃(HSO₄)₂(H₂PO₄) has a calculated density of 3.295 Mg m⁻³. 18 non-H atoms were located in the asymmetric unit. Refinement using anisotropic temperature factors for all 18 non-H atoms yielded weighted residuals based on F² and F values, respectively, of 9.32 and 4.56% for all observed reflections. Hydrogen sites were identified (but not refined) on the basis of geometric considerations. The structure contains zigzag chains of hydrogen-bonded anion tetrahedra that are, in turn, bonded to one another to form a three-dimensional structure. In the temperature range 381-398K the compound transforms into a structure which is rhombohedral, pseudo-body-centered cubic, with lattice constants a=6.95(2)Å , and α≃90°.

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Haile, S. M.0000-0002-5293-6252
Alternate Title:Structure of Cs3(HSO4)2(H2PO4) - a new compound with a superprotonic phase transition, Structure of Cs₃(HSO₄)₂(H₂PO₄) - a new compound with a superprotonic phase transition
Additional Information:© 1995 International Union of Crystallography. (Received 15 February 1995; accepted 27 April 1995). Many colleagues have kindly donated their time and expertise to this work. Of those at MPI, we thank, in particular, Gisela Lentz for growing the crystals, Herr Karl Peters for providing single-crystal intensity data and Herr Willie Rotenbach for performing the hightemperature powder diffraction. Frau Ortrud Buresch performed the ICP spectroscopy, and Frau Claudia Winckler conducted the SEM imaging and microprobe analyses. We gratefully acknowledge Dr Quintinn Johnson of MDI, who scanned in the powder film data and David McCready of PNL, who aided in the powder data analysis. This work was supported, in part, by the Alexander von Humboldt Foundation and by Battelle National Laboratories.
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Alexander von Humboldt FoundationUNSPECIFIED
Battelle National LaboratoriesUNSPECIFIED
Issue or Number:5
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ID Code:42669
Deposited By: Jonathan Gross
Deposited On:26 Nov 2013 23:18
Last Modified:10 Nov 2021 16:26

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