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Structural Insights into T2-cluster-containing Chalcogenides with Vertex-, Edge- and Face-sharing Connection Modes of NaQ6 Ligands: Na3ZnMIIIQ4 (MIII = In, Ga; Q =S, Se)

Abstract

A series of quaternary chalcogenides, Na3ZnMIIIQ4 (MIII = In, Ga; Q =S, Se), were successfully synthesized for the first time through the high temperature solid-state reaction method. All of them exhibit the similar structures and crystallize in the I41/acd space group of tetragonal system. In their structures, typical super-tetrahedron (T2-type) clusters composed of four vertex-sharing (Zn/MIII)S4 tetrahedra are discovered and these T2-clusters further link together to form the interesting wavelike chains. Adjacent T2 clusters present a torsion angle of 24.6° with each other when viewed along the c-axis, which has been rarely found among all the reported T2-containing chalcogenides. Moreover, we have systematically investigated the connection modes of NaSn (n = 4-6) in all the known Na-contained quaternary sulfides, and the result shows that the connection modes (corner, edge, and face-sharing) of NaS6 ligands in title sulfides are also rarely (only 3%) found. Besides, optical properties including diffuse-reflection and Raman spectra are systematically characterized. Theoretical calculations based on the first principles theory were also used to analyze their structure-performance relationships.

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Publication details

The article was received on 10 Aug 2018, accepted on 29 Sep 2018 and first published on 03 Oct 2018


Article type: Paper
DOI: 10.1039/C8DT03281E
Citation: Dalton Trans., 2018, Accepted Manuscript
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    Structural Insights into T2-cluster-containing Chalcogenides with Vertex-, Edge- and Face-sharing Connection Modes of NaQ6 Ligands: Na3ZnMIIIQ4 (MIII = In, Ga; Q =S, Se)

    R. Chen, X. Wu and Z. Su, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT03281E

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