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 journalArticle

16 Citations (Scopus)

Abstract

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
Pages (from-to)415-420
Number of pages6
JournalJournal of the American Chemical Society
Volume124
Issue number3
DOIs
Publication statusPublished - Jan 23 2002

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Thallium
Electronic structure
Anions
Cations
Negative ions
Physical properties
Positive ions
Electrons

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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abstract = "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.",
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AB - 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.

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