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Published January 2004 | public
Journal Article

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

Abstract

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.

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.

Additional details

Created:
August 22, 2023
Modified:
October 25, 2023