Syntheses, crystal structure, and electronic properties of the five ABaMQ4 compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4

Adel Mesbah; Jai Prakash; Dario Rocca; Sébastien Lebègue; Jessica C. Beard; Benjamin A. Lewis; James A. Ibers

doi:10.1016/j.jssc.2015.10.028

Syntheses, crystal structure, and electronic properties of the five ABaMQ₄ compounds RbBaPS₄, CsBaPS₄, CsBaVS₄, RbBaVSe₄, and CsBaVSe₄

Adel Mesbah, Jai Prakash, Dario Rocca, Sébastien Lebègue, Jessica C. Beard, Benjamin A. Lewis, James A. Ibers^*

^*Corresponding author for this work

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

6 Scopus citations

Abstract

Five new compounds belonging to the ABaMQ₄ family were synthesized by solid-state chemistry at 1123 K. The compounds RbBaPS₄, CsBaPS₄, CsBaVS₄, RbBaVSe₄, and CsBaVSe₄ are isostructural and have the TlEuPS₄ structure type. They crystallize in space group D¹⁶_2h - Pnma of the orthorhombic system. Their structure consists isolated MQ₄ tetrahedra separated by A and Ba atoms to form a salt-like structure. Density Functional Theory (DFT) calculations of the electronic structures with the use of the HSE functional suggest that the compounds are semiconductors with calculated band gaps of 3.3 eV (RbBaPS₄), 3.4 eV (CsBaPS₄), 2.3 eV (CsBaVS₄), and 1.6 eV (RbBaVSe₄).

Original language	English (US)
Pages (from-to)	217-220
Number of pages	4
Journal	Journal of Solid State Chemistry
Volume	233
DOIs	https://doi.org/10.1016/j.jssc.2015.10.028
State	Published - Jan 1 2016

Funding

Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN) . D.R. and S.L. acknowledge 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 .

Keywords

ABaMQ compounds
DFT calculations
Single-crystal X-ray structure
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.2015.10.028

Cite this

@article{f0b38649ee1e40c29546780a9ca78976,

title = "Syntheses, crystal structure, and electronic properties of the five ABaMQ4 compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4",

abstract = "Five new compounds belonging to the ABaMQ4 family were synthesized by solid-state chemistry at 1123 K. The compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4 are isostructural and have the TlEuPS4 structure type. They crystallize in space group D162h - Pnma of the orthorhombic system. Their structure consists isolated MQ4 tetrahedra separated by A and Ba atoms to form a salt-like structure. Density Functional Theory (DFT) calculations of the electronic structures with the use of the HSE functional suggest that the compounds are semiconductors with calculated band gaps of 3.3 eV (RbBaPS4), 3.4 eV (CsBaPS4), 2.3 eV (CsBaVS4), and 1.6 eV (RbBaVSe4).",

keywords = "ABaMQ compounds, DFT calculations, Single-crystal X-ray structure, Syntheses",

author = "Adel Mesbah and Jai Prakash and Dario Rocca and S{\'e}bastien Leb{\`e}gue and Beard, {Jessica C.} and Lewis, {Benjamin A.} and Ibers, {James A.}",

year = "2016",

month = jan,

day = "1",

doi = "10.1016/j.jssc.2015.10.028",

language = "English (US)",

volume = "233",

pages = "217--220",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Academic Press Inc.",

}

TY - JOUR

T1 - Syntheses, crystal structure, and electronic properties of the five ABaMQ4 compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4

AU - Mesbah, Adel

AU - Prakash, Jai

AU - Rocca, Dario

AU - Lebègue, Sébastien

AU - Beard, Jessica C.

AU - Lewis, Benjamin A.

AU - Ibers, James A.

PY - 2016/1/1

Y1 - 2016/1/1

N2 - Five new compounds belonging to the ABaMQ4 family were synthesized by solid-state chemistry at 1123 K. The compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4 are isostructural and have the TlEuPS4 structure type. They crystallize in space group D162h - Pnma of the orthorhombic system. Their structure consists isolated MQ4 tetrahedra separated by A and Ba atoms to form a salt-like structure. Density Functional Theory (DFT) calculations of the electronic structures with the use of the HSE functional suggest that the compounds are semiconductors with calculated band gaps of 3.3 eV (RbBaPS4), 3.4 eV (CsBaPS4), 2.3 eV (CsBaVS4), and 1.6 eV (RbBaVSe4).

AB - Five new compounds belonging to the ABaMQ4 family were synthesized by solid-state chemistry at 1123 K. The compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4 are isostructural and have the TlEuPS4 structure type. They crystallize in space group D162h - Pnma of the orthorhombic system. Their structure consists isolated MQ4 tetrahedra separated by A and Ba atoms to form a salt-like structure. Density Functional Theory (DFT) calculations of the electronic structures with the use of the HSE functional suggest that the compounds are semiconductors with calculated band gaps of 3.3 eV (RbBaPS4), 3.4 eV (CsBaPS4), 2.3 eV (CsBaVS4), and 1.6 eV (RbBaVSe4).

KW - ABaMQ compounds

KW - DFT calculations

KW - Single-crystal X-ray structure

KW - Syntheses

UR - http://www.scopus.com/inward/record.url?scp=84945386482&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84945386482&partnerID=8YFLogxK

U2 - 10.1016/j.jssc.2015.10.028

DO - 10.1016/j.jssc.2015.10.028

M3 - Article

AN - SCOPUS:84945386482

SN - 0022-4596

VL - 233

SP - 217

EP - 220

JO - Journal of Solid State Chemistry

JF - Journal of Solid State Chemistry

ER -