Synthesis, structure, and bonding of BaTI3: An unusual competition between cluster and classical bonding in the thallium layers

Dong Kyun Seo, John D. Corbett

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


The new BaTI3 compound has been synthesized and characterized by physical property measurements and electronic structure calculations. Its structure (Cmcm) is a new intermediate in the Ni3Sn family (P63/mmc), and consists of thallium layers formed from two-center bond formation between the parallel chains of face-sharing octahedral clusters. The valence electron concentration (VEC) of the thallium layers is consistent with their two-dimensional nature, in comparison with those in other AX3-type compounds with one- or three-dimensional anionic networks with the same building blocks and different VECs. The unique geometric features of the anionic thallium layers bring on an unusual competition between inter- and intracluster bonds. Detailed studies of the energetics of BaTI3 reveal for the first time the important role of cation - anion interactions in the bonding competition in such an anionic substructure.

Original languageEnglish (US)
Pages (from-to)415-420
Number of pages6
JournalJournal of the American Chemical Society
Issue number3
StatePublished - Jan 23 2002
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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