Synthesis and properties of charge-ordered thallium halide perovskites, CsTl+0.5Tl3+0.5X3 (X = F or Cl): Theoretical Precursors for Superconductivity?

M. Retuerto, Thomas Emge, J. Hadermann, P. W. Stephens, M. R. Li, Z. P. Yin, Mark Croft, A. Ignatov, S. J. Zhang, Z. Yuan, C. Jin, J. W. Simonson, M. C. Aronson, A. Pan, D. N. Basov, B Kotliar, Martha Greenblatt

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Recently, CsTlCl3 and CsTlF3 perovskites were theoretically predicted to be potential superconductors if they were optimally doped. The syntheses of these two compounds together with a complete characterization of the samples are reported. CsTlCl3 was obtained as orange crystals in two different polymorphs: a tetragonal phase (I4/m) and a cubic phase (Fm3m). CsTlF3 was formed as a light brown powder, and also as a double cubic perovskite (Fm3m). In all three CsTlX3 phases, Tl+ and Tl3+ were located in two different crystallographic positions that accommodate their different bond lengths. In CsTlCl3, some Tl vacancies were found in the Tl+ position. The charge ordering between Tl+ and Tl3+ was confirmed by X-ray absorption and Raman spectroscopy. The Raman spectroscopy of CsTlCl 3 at high pressure (58 GPa) did not indicate any phase transition to a possible single Tl2+ state. However, the highly insulating material became less resistive with an increasing high pressure, while it underwent a change in its optical properties, from transparent to deeply opaque red, indicative of a decrease in the magnitude of the band gap. The theoretical design and experimental validation of the existence of CsTlF3 and CsTlCl3 cubic perovskites are the necessary first steps in confirming the theoretical prediction of superconductivity in these materials.

Original languageEnglish (US)
Pages (from-to)4071-4079
Number of pages9
JournalChemistry of Materials
Issue number20
StatePublished - Oct 22 2013

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


  • charge order
  • mixed valence
  • superconductivity

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