Oligomerization versus polymerization of Te(x)(n-) in the polytelluride compound BaBiTe3. Structural characterization, electronic structure, and thermoelectric properties

Duck Young Chung, Stéphane Jobic, Tim Hogan, Carl R. Kannewurf, Raymond Brec, Jean Rouxel, Mercouri G. Kanatzidis

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Abstract

The compound BaBiTe3 was prepared by the reaction of Ba/Bi/Te at over 700°C in either K2Te4 or BaTe3 flux and was recrystallized in a Ba/BaTe3 flux. The black rod-shaped polycrystalline material crystallizes in the orthorhombic space group R212121 (no. 19) with a = 4.6077(2) Å, b = 17.0437(8) Å, c = 18.2997(8) Å, V = 1437.1 (2) Å3, Z = 8, and d(calc) = 6.74 g/cm3. Number with F(o)2 > 3σ(F(o))2 3373, number of variables 92, and sin (θ/λ) < 0.7. The final R/R(w) = 4.55/5.61%. The structure is BaBiSe3 type and may be described as layers made up from interdigitating columnar [Bi4Te10(Te2)](∞) 'herring-bone' shaped segments. Ba2+ ions are in distorted tri-capped trigonal prismatic sites between the layers. From band structure calculations, a formal charge distribution taking into account the occurrence of short-bonding Te···Te contacts in the structure can be written as Ba2+4Bi3+4Te2-8Te1-4. The electrical conductivity, thermopower, thermal lattice conductivity, and infrared absorption properties of this material suggest that it is a narrow gap semiconductor. These results are discussed in the context of the band scheme.

Original languageEnglish
Pages (from-to)2505-2515
Number of pages11
JournalJournal of the American Chemical Society
Volume119
Issue number10
DOIs
Publication statusPublished - Mar 12 1997

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ASJC Scopus subject areas

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

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