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 certain 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.
Highlights
Chalcogenometallates of the group 13 metals containing alkali metal cations Mx Ty Qz (M = alkali metal, T = triel, Q = chalcogen) are interesting materials for technical applications because of their semiconducting properties [1]. These solids crystallize in a large variety of different crystal structures [2]
The crystal structures of the resulting solids contain these anionic chains, layers, or networks embedded in the surrounding alkali metal cations
As all investigated compounds and solid solutions in this paper are related to the polymorphic
Summary
Chalcogenometallates of the group 13 metals containing alkali metal cations Mx Ty Qz (M = alkali metal, T = triel, Q = chalcogen) are interesting materials for technical applications because of their semiconducting properties [1]. These solids crystallize in a large variety of different crystal structures [2]. The main structural features of these compounds are the oligomeric or polymeric one-, two-, or three-dimensional (1D, 2D, 3D) anions formed by condensed TQ4 tetrahedra. The crystal structures of the resulting solids contain these anionic chains, layers, or networks embedded in the surrounding alkali metal cations.
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