Syntheses, crystal structures, and electronic properties of Ba8Si2US14 and Ba8SiFeUS14

Adel Mesbah; Jai Prakash; Sébastien Lebègue; Wojciech Stojko; James A. Ibers

doi:10.1016/j.solidstatesciences.2015.07.010

Syntheses, crystal structures, and electronic properties of Ba₈Si₂US₁₄ and Ba₈SiFeUS₁₄

Adel Mesbah, Jai Prakash, Sébastien Lebègue, Wojciech Stojko, James A. Ibers^*

^*Corresponding author for this work

Chemistry

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

7 Scopus citations

Abstract

Abstract Black single crystals of the new compounds Ba₈Si₂US₁₄ and Ba₈SiFeUS₁₄ have been obtained by high-temperature solid-state methods at 1223 K. These isostructural compounds crystallize in a new structure type in space group C2h3 - C2/m of the monoclinic system. The salt-like structure comprises isolated US₆ octahedra and MS₄ tetrahedra separated by Ba cations. The US₆ octahedra form pseudo-layers that are separated by two other pseudo-layers formed by isolated MS₄ tetrahedra. These compounds do not show any short S-S interactions. Ba₈Si₂US₁₄ charge balances with 8 Ba²⁺, 2 Si⁴⁺, 1 U⁴⁺, and 14 S^2-; Ba₈SiFeUS₁₄ can be charge balanced with 8 Ba²⁺, 1 Si⁴⁺, 1 Fe³⁺, 1 U⁵⁺, and 14 S^2-. DFT calculations using the HSE functional indicate that the compounds are semiconductors. The calculated band gaps are 1.2 eV and 1.8 eV for Ba₈Si₂US₁₄ and Ba₈SiFeUS₁₄, respectively.

Original language	English (US)
Article number	5164
Pages (from-to)	120-124
Number of pages	5
Journal	Solid State Sciences
Volume	48
DOIs	https://doi.org/10.1016/j.solidstatesciences.2015.07.010
State	Published - Aug 11 2015

Funding

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 ). Part of the calculations were performed in the Computing Centre of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in projects ITMS 26230120002 and 26210120002 (Slovak infrastructure for high-performance computing) supported by the Research & Development Operational Programme funded by the ERDF.

Keywords

DFT calculation
Oxidation state
Single-crystal X-ray structure
Uranium silicon sulfides

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

Access to Document

10.1016/j.solidstatesciences.2015.07.010

Cite this

@article{e3dcee4265234ad0bc3f4213083227d8,

title = "Syntheses, crystal structures, and electronic properties of Ba8Si2US14 and Ba8SiFeUS14",

abstract = "Abstract Black single crystals of the new compounds Ba8Si2US14 and Ba8SiFeUS14 have been obtained by high-temperature solid-state methods at 1223 K. These isostructural compounds crystallize in a new structure type in space group C2h3 - C2/m of the monoclinic system. The salt-like structure comprises isolated US6 octahedra and MS4 tetrahedra separated by Ba cations. The US6 octahedra form pseudo-layers that are separated by two other pseudo-layers formed by isolated MS4 tetrahedra. These compounds do not show any short S-S interactions. Ba8Si2US14 charge balances with 8 Ba2+, 2 Si4+, 1 U4+, and 14 S2-; Ba8SiFeUS14 can be charge balanced with 8 Ba2+, 1 Si4+, 1 Fe3+, 1 U5+, and 14 S2-. DFT calculations using the HSE functional indicate that the compounds are semiconductors. The calculated band gaps are 1.2 eV and 1.8 eV for Ba8Si2US14 and Ba8SiFeUS14, respectively.",

keywords = "DFT calculation, Oxidation state, Single-crystal X-ray structure, Uranium silicon sulfides",

author = "Adel Mesbah and Jai Prakash and S{\'e}bastien Leb{\`e}gue and Wojciech Stojko 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 ). Part of the calculations were performed in the Computing Centre of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in projects ITMS 26230120002 and 26210120002 (Slovak infrastructure for high-performance computing) supported by the Research & Development Operational Programme funded by the ERDF. Publisher Copyright: {\textcopyright} 2015 Published by Elsevier Masson SAS.",

year = "2015",

month = aug,

day = "11",

doi = "10.1016/j.solidstatesciences.2015.07.010",

language = "English (US)",

volume = "48",

pages = "120--124",

journal = "Solid State Sciences",

issn = "1293-2558",

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T1 - Syntheses, crystal structures, and electronic properties of Ba8Si2US14 and Ba8SiFeUS14

AU - Mesbah, Adel

AU - Prakash, Jai

AU - Lebègue, Sébastien

AU - Stojko, Wojciech

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 ). Part of the calculations were performed in the Computing Centre of the Slovak Academy of Sciences using the supercomputing infrastructure acquired in projects ITMS 26230120002 and 26210120002 (Slovak infrastructure for high-performance computing) supported by the Research & Development Operational Programme funded by the ERDF. Publisher Copyright: © 2015 Published by Elsevier Masson SAS.

PY - 2015/8/11

Y1 - 2015/8/11

N2 - Abstract Black single crystals of the new compounds Ba8Si2US14 and Ba8SiFeUS14 have been obtained by high-temperature solid-state methods at 1223 K. These isostructural compounds crystallize in a new structure type in space group C2h3 - C2/m of the monoclinic system. The salt-like structure comprises isolated US6 octahedra and MS4 tetrahedra separated by Ba cations. The US6 octahedra form pseudo-layers that are separated by two other pseudo-layers formed by isolated MS4 tetrahedra. These compounds do not show any short S-S interactions. Ba8Si2US14 charge balances with 8 Ba2+, 2 Si4+, 1 U4+, and 14 S2-; Ba8SiFeUS14 can be charge balanced with 8 Ba2+, 1 Si4+, 1 Fe3+, 1 U5+, and 14 S2-. DFT calculations using the HSE functional indicate that the compounds are semiconductors. The calculated band gaps are 1.2 eV and 1.8 eV for Ba8Si2US14 and Ba8SiFeUS14, respectively.

AB - Abstract Black single crystals of the new compounds Ba8Si2US14 and Ba8SiFeUS14 have been obtained by high-temperature solid-state methods at 1223 K. These isostructural compounds crystallize in a new structure type in space group C2h3 - C2/m of the monoclinic system. The salt-like structure comprises isolated US6 octahedra and MS4 tetrahedra separated by Ba cations. The US6 octahedra form pseudo-layers that are separated by two other pseudo-layers formed by isolated MS4 tetrahedra. These compounds do not show any short S-S interactions. Ba8Si2US14 charge balances with 8 Ba2+, 2 Si4+, 1 U4+, and 14 S2-; Ba8SiFeUS14 can be charge balanced with 8 Ba2+, 1 Si4+, 1 Fe3+, 1 U5+, and 14 S2-. DFT calculations using the HSE functional indicate that the compounds are semiconductors. The calculated band gaps are 1.2 eV and 1.8 eV for Ba8Si2US14 and Ba8SiFeUS14, respectively.

KW - DFT calculation

KW - Oxidation state

KW - Single-crystal X-ray structure

KW - Uranium silicon sulfides

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DO - 10.1016/j.solidstatesciences.2015.07.010

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SN - 1293-2558

VL - 48

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JO - Solid State Sciences

JF - Solid State Sciences

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ER -

Syntheses, crystal structures, and electronic properties of Ba₈Si₂US₁₄ and Ba₈SiFeUS₁₄

Abstract

Funding

Keywords

ASJC Scopus subject areas

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CSD 1789222: Experimental Crystal Structure Determination

CSD 1789221: Experimental Crystal Structure Determination

Cite this

Syntheses, crystal structures, and electronic properties of Ba8Si2US14 and Ba8SiFeUS14

Abstract

Funding

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Datasets

CSD 1789222: Experimental Crystal Structure Determination

CSD 1789221: Experimental Crystal Structure Determination

Cite this

Syntheses, crystal structures, and electronic properties of Ba₈Si₂US₁₄ and Ba₈SiFeUS₁₄