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X-ray structure refinement of CsHSO_4 in phase II

Chisholm, Calum R. I. and Haile, Sossina M. (2000) X-ray structure refinement of CsHSO_4 in phase II. Materials Research Bulletin, 35 (7). pp. 999-1005. ISSN 0025-5408. doi:10.1016/S0025-5408(00)00301-9.

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An accurate room temperature structure refinement of CsHSO_4 in phase II, the thermodynamically stable phase at temperatures below 414 K, is reported. The compound is monoclinic, space group P2_1/c, with lattice parameters a = 7.781(2), b = 8.147(2), c = 7.722(2) Å, and β = 110.78(1) °, as determined by single crystal X-ray diffraction. There are four formula units per unit cell and seven atoms in the asymmetric unit. The compound, comprised of zigzag chains of SO_4 groups alternating with zigzag rows of Cs atoms, is isostructural to CsDSO_4 A.V. Belushkin, W.I.F. David, R.M. Ibberson, L.A. Shuvalov, Acta Crystallogr. B 47 (1991) 161-166. The single, crystallographically distinct proton forms a "symmetry-free" hydrogen bond between O(1) and O(2). The S-O bond lengths are consistent with the presence of this bond. The hydrogen bond geometries in the protonated and deuterated compounds are within experimental error of one another, after taking due account of the difference in proton (or deuterium atom) positions as measured by X-ray and neutron diffraction.

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Haile, Sossina M.0000-0002-5293-6252
Additional Information:Copyright © 2000 Elsevier Science. Received 18 January 2000. Accepted 18 January 2000. Available online 2 October 2000.
Subject Keywords:inorganic compounds X-ray diffraction crystal structure ionic conductivity phase transitions CSHSEO4 WATER
Issue or Number:7
Record Number:CaltechAUTHORS:20131125-162531192
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:42711
Deposited By: Jonathan Gross
Deposited On:02 Dec 2013 20:48
Last Modified:10 Nov 2021 16:27

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