Issue 2, 2017

Polymorphism of CsGaS2 – structural characterization of a new two-dimensional polymorph and study of the phase-transition kinetics

Abstract

CsGaS2-mC64 was obtained by reaction of CsN3 with stoichiometric amounts of Ga2S3 and S at elevated temperatures. The crystal structure of the air- and moisture stable compound was determined from single-crystal X-ray diffraction data. The colourless solid crystallizes in the monoclinic space group C2/c (no. 15) with the lattice parameters a = 10.5718(6) Å, b = 10.5708(6) Å, c = 16.0847(8) Å, β = 99.445(4)°, V = 1773.1(2) Å3, and Z = 16. The compound crystallizes in the TlGaSe2 structure type and features anionic layers 2[Ga4S84−] consisting of corner-sharing Ga4S10 supertetrahedra. At temperatures above 600 °C an irreversible phase-transition to CsGaS2-mC16 occurs. The phase-transition kinetics were studied using in situ high-temperature X-ray powder diffraction techniques. This transition can only be reversed by using high pressures (>5 GPa at 500 °C). The compound was further characterized using Raman- and diffuse reflectance spectroscopy. Chemical bonding was analysed by DFT calculations.

Graphical abstract: Polymorphism of CsGaS2 – structural characterization of a new two-dimensional polymorph and study of the phase-transition kinetics

Supplementary files

Article information

Article type
Research Article
Submitted
28 Okt 2016
Accepted
26 Dez 2016
First published
28 Dez 2016
This article is Open Access
Creative Commons BY license

Inorg. Chem. Front., 2017,4, 393-400

Polymorphism of CsGaS2 – structural characterization of a new two-dimensional polymorph and study of the phase-transition kinetics

D. Friedrich, M. Schlosser, R. Weihrich and A. Pfitzner, Inorg. Chem. Front., 2017, 4, 393 DOI: 10.1039/C6QI00462H

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