Structure refinement and chemical analysis of Cs3Li(DSO 4)4, formerly 'Cs1.5Li1.5D(SO 4)2'

Wim T. Klooster, Ross O. Piltz, Tetsuya Uda, Sossina M. Haile*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


An accurate structure refinement of the deuterated analog of the cesium lithium acid sulfate, formerly identified as 'Cs1.5Li 1.5H(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, I4̄3d, however, the correct stoichiometry is Cs3Li(DSO 4)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 13, 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.

Original languageEnglish (US)
Pages (from-to)274-280
Number of pages7
JournalJournal of Solid State Chemistry
Issue number1
StatePublished - Jan 2004


  • Crystal structure
  • CsHSO
  • Inorganic compounds
  • Ionic conductivity
  • Neutron diffraction
  • Proton conductivity

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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