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

Friedrich, D. and Schlosser, M. and Weihrich, R. and Pfitzner, A. (2017) Polymorphism of CsGaS2 - structural characterization of a new two-dimensional polymorph and study of the phase-transition kinetics. INORGANIC CHEMISTRY FRONTIERS, 4 (2). pp. 393-400. ISSN 2052-1553,

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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) angstrom, b = 10.5708(6) angstrom, c = 16.0847(8) angstrom, ss = 99.445(4)degrees, V = 1773.1(2) angstrom(3), and Z = 16. The compound crystallizes in the TlGaSe2 structure type and features anionic layers (2)(infinity)[Ga4S84-] consisting of corner-sharing Ga4S10 supertetrahedra. At temperatures above 600 degrees 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 degrees C). The compound was further characterized using Raman- and diffuse reflectance spectroscopy. Chemical bonding was analysed by DFT calculations.

Item Type: Article
Uncontrolled Keywords: X-RAY-DIFFRACTION; CRYSTAL-STRUCTURE; CRYSTALLIZATION; GALLIUM;
Subjects: 500 Science > 540 Chemistry & allied sciences
Divisions: Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner
Depositing User: Dr. Gernot Deinzer
Date Deposited: 14 Dec 2018 13:01
Last Modified: 26 Feb 2019 07:25
URI: https://pred.uni-regensburg.de/id/eprint/482

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