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Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se-2)(2)

Abstract : The compound Ba3ThSe3(Se-2)(2) has been synthesized by solid-state methods at 1173 K. Its crystal structure features one-dimensional chains of (1)(infinity)[Th(Se)(3)(Se-2)(2)(6-)] separated by Ba2+ cations. Each Th atom in these chains is coordinated to two Se-Se single-bonded pairs and four Se atoms to give rise to a pseudooctahedral geometry around Th. The Th-Se distances are consistent with Th4+ and hence charge balance of Ba3ThSe3(Se-2)(2) is achieved as 3 x Ba2+, 1 x Th4+, 3 x Se2-, and 2 x Se-2(2-). From optical measurements the band gap of Ba3ThSe3(Se-2)(2) is 1.96(2) eV. DFT calculations indicate that the compound is a semiconductor.
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Submitted on : Friday, May 12, 2017 - 12:06:30 PM
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Jai Prakash, Adel Mesbah, Jessica Beard, Sébastien Lebègue, Christos D. Malliakas, et al.. Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se-2)(2). Journal of Solid State Chemistry, Elsevier, 2015, 231, pp.163-168. ⟨10.1016/j.jssc.2015.08.012⟩. ⟨hal-01521798⟩

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