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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Thermal Conductivity
Electric Conductivity
Oligomerization
Semiconductors
Polymerization
Electronic structure
Ions
Fluxes
Bone and Bones
Polycrystalline materials
Charge distribution
Thermoelectric power
Infrared absorption
Band structure
Bone
Semiconductor materials
Hot Temperature

ASJC Scopus subject areas

  • Chemistry(all)

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Oligomerization versus polymerization of Te(x)(n-) in the polytelluride compound BaBiTe3. Structural characterization, electronic structure, and thermoelectric properties. / Chung, Duck Young; Jobic, Stéphane; Hogan, Tim; Kannewurf, Carl R.; Brec, Raymond; Rouxel, Jean; Kanatzidis, Mercouri G.

In: Journal of the American Chemical Society, Vol. 119, No. 10, 12.03.1997, p. 2505-2515.

Research output: Contribution to journalArticle

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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) {\AA}, b = 17.0437(8) {\AA}, c = 18.2997(8) {\AA}, V = 1437.1 (2) {\AA}3, 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.",
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N2 - 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.

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