Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12

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

doi:10.1016/j.jssc.2018.08.025

Syntheses, modulated crystal structures of Ba_6−2xU_2+xAg₄Se₁₂ (x = 0 and 0.5), and crystal structure and spectroscopy of Sr₄Th_2.78Cu₄S₁₂

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

^*Corresponding author for this work

Chemistry

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

2 Scopus citations

Abstract

Single crystals of Ba_6−2xU_2+xAg₄Se₁₂ (x = 0 and 0.5) and Sr₄Th_2.78Cu₄S₁₂ were obtained by standard solid-state chemistry methods at 1173 K. The Ba_6−2xU_2+xAg₄Se₁₂ structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe₆ and AgSe₄ polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr₄Th_2.78Cu₄S₁₂ was solved in space group Pmn2₁ of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS₇ and CuS₄ polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr₄Th_2.78Cu₄S₁₂ is a semiconductor with an indirect band gap of 2.27(2) eV.

Original language	English (US)
Pages (from-to)	30-35
Number of pages	6
Journal	Journal of Solid State Chemistry
Volume	268
DOIs	https://doi.org/10.1016/j.jssc.2018.08.025
State	Published - Dec 2018

Funding

Use was made of the IMSERC X-ray Facility at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource ( NSF ECCS-1542205 ); the State of Illinois ; and International Institute for Nanotechnology (IIN) .

Keywords

Band gap
Crystal structures
Modulation
Optical measurement
Syntheses

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Access to Document

10.1016/j.jssc.2018.08.025

Cite this

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title = "Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12",

abstract = "Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.",

keywords = "Band gap, Crystal structures, Modulation, Optical measurement, Syntheses",

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

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier Inc.",

year = "2018",

month = dec,

doi = "10.1016/j.jssc.2018.08.025",

language = "English (US)",

volume = "268",

pages = "30--35",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

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T1 - Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12

AU - Mesbah, Adel

AU - Prakash, Jai

AU - Beard, Jessica C.

AU - Malliakas, Christos D.

AU - Lebègue, Sébastien

AU - Ibers, James A.

PY - 2018/12

Y1 - 2018/12

N2 - Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.

AB - Single crystals of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5) and Sr4Th2.78Cu4S12 were obtained by standard solid-state chemistry methods at 1173 K. The Ba6−2xU2+xAg4Se12 structures are modulated. They were solved and refined in the monoclinic C2(α0γ)0 super space group. The structure consists of layers formed by the connection of USe6 and AgSe4 polyhedra. The incommensurate nature of the structure arises from the disorder among Ba atoms and U atoms in the layers. The crystal structure of the Sr4Th2.78Cu4S12 was solved in space group Pmn21 of the orthorhombic system. The refinement of the structure reveals three partially occupied Th sites. The connection of ThS7 and CuS4 polyhedra form a channel structure filled by Sr atoms. From optical measurements Sr4Th2.78Cu4S12 is a semiconductor with an indirect band gap of 2.27(2) eV.

KW - Band gap

KW - Crystal structures

KW - Modulation

KW - Optical measurement

KW - Syntheses

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ER -

Syntheses, modulated crystal structures of Ba_6−2xU_2+xAg₄Se₁₂ (x = 0 and 0.5), and crystal structure and spectroscopy of Sr₄Th_2.78Cu₄S₁₂

Abstract

Funding

Keywords

ASJC Scopus subject areas

Access to Document

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CSD 1857245: Experimental Crystal Structure Determination

CSD 1857246: Experimental Crystal Structure Determination

CSD 1882992: Experimental Crystal Structure Determination

Cite this

Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12

Abstract

Funding

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Datasets

CSD 1857245: Experimental Crystal Structure Determination

CSD 1857246: Experimental Crystal Structure Determination

CSD 1882992: Experimental Crystal Structure Determination

Cite this

Syntheses, modulated crystal structures of Ba_6−2xU_2+xAg₄Se₁₂ (x = 0 and 0.5), and crystal structure and spectroscopy of Sr₄Th_2.78Cu₄S₁₂