Preprint Article Version 1 This version is not peer-reviewed

Influence of Alkali Metal Substitution on the Phase Transition Behavior of CsGaQ2 (Q = S, Se)

Version 1 : Received: 20 October 2017 / Approved: 20 October 2017 / Online: 20 October 2017 (12:53:24 CEST)

A peer-reviewed article of this Preprint also exists.

Friedrich, D.; Schlosser, M.; Etter, M.; Pfitzner, A. Influence of Alkali Metal Substitution on the Phase Transition Behavior of CsGaQ2 (Q = S, Se). Crystals 2017, 7, 379. Friedrich, D.; Schlosser, M.; Etter, M.; Pfitzner, A. Influence of Alkali Metal Substitution on the Phase Transition Behavior of CsGaQ2 (Q = S, Se). Crystals 2017, 7, 379.

Journal reference: Crystals 2017, 7, 379
DOI: 10.3390/cryst7120379

Abstract

The formation of solid solution series Cs1-xMxGaQ2-mC64 (M = K, Rb; Q = S, Se; x = 0–1) was studied by X-ray diffraction and spectroscopic methods, revealing a complete miscibility of CsGaQ2-mC64 with RbGaQ2 and KGaSe2, and a large miscibility gap with KGaS2. All solid solution members exhibit similar Raman spectra, indicating the covalent Ga-Q bonding character. The similar optical band gaps likewise further contribute to this conclusion. Up to a degree of substitution, these solid solutions undergo a phase transition similar to CsGaQ2-mC64. The influence of the substitution parameter x on phase transition process was investigated in situ using high-temperature X-ray powder diffraction experiments. Phase-pure solid solutions of the high-temperature polymorphs Cs1-xMxGaQ2-mC16 were obtained up to xmax(K) = 0.1 and xmax(Rb) = 0.3. The crystal structures of these new CsGaQ2-mC16 analogous high-temperature phases were refined from synchrotron diffraction data by Rietveld-refinement.

Subject Areas

chalcogenogallates; polymorphism; solid solutions; in situ X-ray diffraction; synchrotron radiation; rietveld refinement

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