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Syntheses, crystal structure, and electronic properties of the five ABaMQ4 compounds RbBaPS4, CsBaPS4, CsBaVS4, RbBaVSe4, and CsBaVSe4
A. Mesbah, , D. Rocca, S. Lebègue, J.C. Beard, B.A. Lewis, J.A. Ibers
Published in Academic Press Inc.
2016
Volume: 233
   
Pages: 217 - 220
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). © 2015 Elsevier Inc. All rights reserved.
About the journal
JournalJournal of Solid State Chemistry
PublisherAcademic Press Inc.
ISSN00224596