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.
Original language | English (US) |
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Pages (from-to) | 163-168 |
Number of pages | 6 |
Journal | Journal of Solid State Chemistry |
Volume | 231 |
DOIs | |
State | Published - Dec 1 2015 |
Keywords
- Band gap
- Barium thorium selenide
- Crystal structure
- DFT
- Optical study
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry