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Structure refinement and chemical analysis of Cs_3Li(DSO_4)_4, formerly ‘Cs_(1.5)Li_(1.5)D(SO_4)_2’

Klooster, Wim T. and Piltz, Ross O. and Uda, Tetsuya and Haile, Sossina M. (2004) Structure refinement and chemical analysis of Cs_3Li(DSO_4)_4, formerly ‘Cs_(1.5)Li_(1.5)D(SO_4)_2’. Journal of Solid State Chemistry, 177 (1). pp. 274-280. ISSN 0022-4596.

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An accurate structure refinement of the deuterated analog of the cesium lithium acid sulfate, formerly identified as ‘Cs₁.₅Li₁.₅D(SO₄)₂’, has been carried out using neutron diffraction methods. Like the protonated material reported earlier (Merinov et al., Solid State Ionics 69 (1994) 53), the compound is cubic, I¯43d; however, the correct stoichiometry is Cs₃Li(DSO₄)₄. There are four formula units per unit cell and six atoms in the asymmetric unit. The lattice constant measured in this work is a=11.743(2)Å, comparable to the earlier results. The structure contains one disordered hydrogen bond, formed between O(2) atoms and located on two of the edges of the single LiO₄ tetrahedron. The Li site occupancy is 1/3; as is that of the deuterium site. This level of site occupancies is consistent with a structure in which hydrogen bonds are formed only when the lithium site is unoccupied, and explains the otherwise close proximity of the Li and D atoms, 1.394(10)Å. This unusual structural feature furthermore leads to a fixed stoichiometry, as confirmed here by chemical analysis of both the deuterated and protonated materials, despite the partial occupancy of the lithium and deuterium (hydrogen) atom sites.

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Haile, Sossina M.0000-0002-5293-6252
Alternate Title:Structure refinement and chemical analysis of Cs3Li(DSO4)4, formerly ‘Cs1.5Li1.5D(SO4)2’, Structure refinement and chemical analysis of Cs₃Li(DSO₄)₄, formerly ‘Cs₁.₅Li₁.₅D(SO₄)₂’
Additional Information:c2003 Elsevier Inc. Received 17 April 2003; received in revised form 20 June 2003; accepted 14 August 2003. Available online 23 October 2003. This work was funded by the National Science Foundation, Division of Materials Research. Crystals were kindly provided by Dr. Boris V. Merinov.
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Subject Keywords:Inorganic compounds; Neutron diffraction; Crystal structure; Ionic conductivity; Proton conductivity; CsHSO4
Issue or Number:1
Record Number:CaltechAUTHORS:20131122-145828918
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Official Citation:Wim T Klooster, Ross O Piltz, Tetsuya Uda, Sossina M Haile, Structure refinement and chemical analysis of Cs3Li(DSO4)4, formerly ‘Cs1.5Li1.5D(SO4)2’, Journal of Solid State Chemistry, Volume 177, Issue 1, January 2004, Pages 274-280, ISSN 0022-4596, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:42667
Deposited By: Jonathan Gross
Deposited On:26 Nov 2013 23:18
Last Modified:03 Oct 2019 06:00

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