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Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2
, A. Mesbah, J. Beard, S. Lebègue, C.D. Malliakas, J.A. Ibers
Published in Academic Press Inc.
2015
Volume: 231
   
Pages: 163 - 168
Abstract
The compound Ba3ThSe3(Se2)2 has been synthesized by solid-state methods at 1173 K. Its crystal structure features one-dimensional chains of 18[Th(Se)3(Se2)26-] 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(Se2)2 is achieved as 3×Ba2+, 1×Th4+, 3×Se2-, and 2×Se22-. From optical measurements the band gap of Ba3ThSe3(Se2)2 is 1.96(2) eV. DFT calculations indicate that the compound is a semiconductor. © 2015 Elsevier Inc.
About the journal
JournalJournal of Solid State Chemistry
PublisherAcademic Press Inc.
ISSN00224596