Jump to main content
Jump to site search

Issue 33, 2019
Previous Article Next Article

Structural modulation induced by MIIIA metals in Ba3MQ4X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis

Author affiliations

Abstract

Four new chalcohalides Ba3AlQ4X (Q = S, Se; X = Cl, Br) have been discovered by a conventional high-temperature method. All of them crystallize in the Pnma space group. The structure is composed of zigzag XBa layers and isolated AlQ4 tetrahedra. Detailed structural comparisons show that the cation size of the MIIIA metals and variable coordination modes of the Ba2+ cations cooperatively influence the framework geometries of the title compounds. The first principles method was also used to investigate the electronic structures and optical properties. Their calculated birefringences range from 0.044 to 0.050 @1064 nm. Real space atom cutting analysis shows that the AlS4, GaS4, and InS4 tetrahedra make the main contribution to the birefringence.

Graphical abstract: Structural modulation induced by MIIIA metals in Ba3MQ4X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis

Back to tab navigation

Supplementary files

Publication details

The article was received on 01 May 2019, accepted on 25 Jul 2019 and first published on 30 Jul 2019


Article type: Paper
DOI: 10.1039/C9DT01833F
Dalton Trans., 2019,48, 12713-12719

  •   Request permissions

    Structural modulation induced by MIIIA metals in Ba3MQ4X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis

    A. Tudi, S. Han, A. Abudurusuli, H. Yu, Z. Yang and S. Pan, Dalton Trans., 2019, 48, 12713
    DOI: 10.1039/C9DT01833F

Search articles by author

Spotlight

Advertisements