Syntheses, crystal structures, resistivity studies, and electronic properties of three new barium actinide tellurides: BaThTe4, BaUTe4, and BaUTe6

Jai Prakash; Sébastien Lebègue; Christos D. Malliakas; James A. Ibers

doi:10.1021/ic502246p

Syntheses, crystal structures, resistivity studies, and electronic properties of three new barium actinide tellurides: BaThTe₄, BaUTe₄, and BaUTe₆

Jai Prakash, Sébastien Lebègue, Christos D. Malliakas, James A. Ibers^*

^*Corresponding author for this work

Chemistry

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Abstract

The three new solid-state compounds BaThTe₄, BaUTe₄, and BaUTe₆ have been synthesized and characterized. BaThTe₄ and BaUTe₄ are isostructural. The structure consists of infinite _∞²[AnTe₄^2-] layers separated by Ba²⁺ ions. Each An (An = Th, U) atom is coordinated to eight Te atoms in a bicapped trigonal-prismatic arrangement. Te atoms are connected to each other to form linear infinite chains. These Te-Te interactions are longer than that of a Te-Te single bond. However, this structure also possesses Te-Te single bonds. Charge balance in the formula BaAnTe₄ may be achieved with [Ba²⁺]₂[(An⁴⁺)₂(Te^2-)₂(Te₂^2-)(Te₂^3-)₂]^4-. The structure of BaUTe₆ features one-dimensional anionic _∞¹[UTe₆^2-] chains that are separated by Ba²⁺ ions. There are three Te-Te single bonds around each U atom. The anion in this structure can thus be described as [U⁴⁺(Te₂^2-)₃]^2-. Resistivity measurements on single crystals of BaThTe₄ and BaUTe₆ show semiconducting behavior. DFT calculations indicate finite band gaps for BaThTe₄ and for BaUTe₆, whereas BaUTe₄ has a vanishing density of states at the Fermi level.

Original language	English (US)
Pages (from-to)	12610-12616
Number of pages	7
Journal	Inorganic chemistry
Volume	53
Issue number	23
DOIs	https://doi.org/10.1021/ic502246p
State	Published - Dec 1 2014

ASJC Scopus subject areas

Inorganic Chemistry
Physical and Theoretical Chemistry

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title = "Syntheses, crystal structures, resistivity studies, and electronic properties of three new barium actinide tellurides: BaThTe4, BaUTe4, and BaUTe6",

abstract = "The three new solid-state compounds BaThTe4, BaUTe4, and BaUTe6 have been synthesized and characterized. BaThTe4 and BaUTe4 are isostructural. The structure consists of infinite ∞2[AnTe42-] layers separated by Ba2+ ions. Each An (An = Th, U) atom is coordinated to eight Te atoms in a bicapped trigonal-prismatic arrangement. Te atoms are connected to each other to form linear infinite chains. These Te-Te interactions are longer than that of a Te-Te single bond. However, this structure also possesses Te-Te single bonds. Charge balance in the formula BaAnTe4 may be achieved with [Ba2+]2[(An4+)2(Te2-)2(Te22-)(Te23-)2]4-. The structure of BaUTe6 features one-dimensional anionic ∞1[UTe62-] chains that are separated by Ba2+ ions. There are three Te-Te single bonds around each U atom. The anion in this structure can thus be described as [U4+(Te22-)3]2-. Resistivity measurements on single crystals of BaThTe4 and BaUTe6 show semiconducting behavior. DFT calculations indicate finite band gaps for BaThTe4 and for BaUTe6, whereas BaUTe4 has a vanishing density of states at the Fermi level.",

author = "Jai Prakash and S{\'e}bastien Leb{\`e}gue and Malliakas, {Christos D.} and Ibers, {James A.}",

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T2 - BaThTe4, BaUTe4, and BaUTe6

AU - Prakash, Jai

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AU - Malliakas, Christos D.

AU - Ibers, James A.

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N2 - The three new solid-state compounds BaThTe4, BaUTe4, and BaUTe6 have been synthesized and characterized. BaThTe4 and BaUTe4 are isostructural. The structure consists of infinite ∞2[AnTe42-] layers separated by Ba2+ ions. Each An (An = Th, U) atom is coordinated to eight Te atoms in a bicapped trigonal-prismatic arrangement. Te atoms are connected to each other to form linear infinite chains. These Te-Te interactions are longer than that of a Te-Te single bond. However, this structure also possesses Te-Te single bonds. Charge balance in the formula BaAnTe4 may be achieved with [Ba2+]2[(An4+)2(Te2-)2(Te22-)(Te23-)2]4-. The structure of BaUTe6 features one-dimensional anionic ∞1[UTe62-] chains that are separated by Ba2+ ions. There are three Te-Te single bonds around each U atom. The anion in this structure can thus be described as [U4+(Te22-)3]2-. Resistivity measurements on single crystals of BaThTe4 and BaUTe6 show semiconducting behavior. DFT calculations indicate finite band gaps for BaThTe4 and for BaUTe6, whereas BaUTe4 has a vanishing density of states at the Fermi level.

AB - The three new solid-state compounds BaThTe4, BaUTe4, and BaUTe6 have been synthesized and characterized. BaThTe4 and BaUTe4 are isostructural. The structure consists of infinite ∞2[AnTe42-] layers separated by Ba2+ ions. Each An (An = Th, U) atom is coordinated to eight Te atoms in a bicapped trigonal-prismatic arrangement. Te atoms are connected to each other to form linear infinite chains. These Te-Te interactions are longer than that of a Te-Te single bond. However, this structure also possesses Te-Te single bonds. Charge balance in the formula BaAnTe4 may be achieved with [Ba2+]2[(An4+)2(Te2-)2(Te22-)(Te23-)2]4-. The structure of BaUTe6 features one-dimensional anionic ∞1[UTe62-] chains that are separated by Ba2+ ions. There are three Te-Te single bonds around each U atom. The anion in this structure can thus be described as [U4+(Te22-)3]2-. Resistivity measurements on single crystals of BaThTe4 and BaUTe6 show semiconducting behavior. DFT calculations indicate finite band gaps for BaThTe4 and for BaUTe6, whereas BaUTe4 has a vanishing density of states at the Fermi level.

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Syntheses, crystal structures, resistivity studies, and electronic properties of three new barium actinide tellurides: BaThTe₄, BaUTe₄, and BaUTe₆

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