Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

Jai Prakash; Adel Mesbah; Jessica Beard; Sébastien Lebègue; Christos D. Malliakas; James A. Ibers

doi:10.1016/j.jssc.2015.08.012

Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba₃ThSe₃(Se₂)₂

Jai Prakash, Adel Mesbah, Jessica Beard, Sébastien Lebègue, Christos D. Malliakas, James A. Ibers^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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)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(Se₂)₂ is achieved as 3×Ba²⁺, 1×Th⁴⁺, 3×Se^2-, and 2×Se₂^2-. 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)
Pages (from-to)	163-168
Number of pages	6
Journal	Journal of Solid State Chemistry
Volume	231
DOIs	https://doi.org/10.1016/j.jssc.2015.08.012
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

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title = "Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2",

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.",

keywords = "Band gap, Barium thorium selenide, Crystal structure, DFT, Optical study",

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

note = "Funding Information: Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . S. L. acknowledges HPC resources from GENCI-CCRT/CINES (Grant x2015-085106). Parts of the calculations were performed in the Computing Centre of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in project ITMS26230120002 and 26210120002 (Slovak Infrastructure for High-performance Computing) supported by the Research and Development Operational Programme funded by the ERDF . C.D.M. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences , under Contract DE-AC02-06CH11357 . ",

year = "2015",

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doi = "10.1016/j.jssc.2015.08.012",

language = "English (US)",

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T1 - Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2

AU - Prakash, Jai

AU - Mesbah, Adel

AU - Beard, Jessica

AU - Lebègue, Sébastien

AU - Malliakas, Christos D.

AU - Ibers, James A.

N1 - Funding Information: Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . S. L. acknowledges HPC resources from GENCI-CCRT/CINES (Grant x2015-085106). Parts of the calculations were performed in the Computing Centre of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in project ITMS26230120002 and 26210120002 (Slovak Infrastructure for High-performance Computing) supported by the Research and Development Operational Programme funded by the ERDF . C.D.M. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences , under Contract DE-AC02-06CH11357 .

PY - 2015/12/1

Y1 - 2015/12/1

N2 - 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.

AB - 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.

KW - Band gap

KW - Barium thorium selenide

KW - Crystal structure

KW - DFT

KW - Optical study

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