Design of High-Temperature Syntheses on the Example of the Heavy-Atom Cluster Compound Sn[PtBi6I12]
Herz MA, Finzel K, Ruck M (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 648
Article Number: e202200080
Journal Issue: 17
DOI: 10.1002/zaac.202200080
Abstract
Investigations into potential topological materials yielded the new subiodide Sn[PtBi6I12]. The combination of thermal analyses with phase analyses of the products of isothermal ex situ syntheses allowed the establishment of a complex high-temperature synthesis protocol for the crystal growth of the target phase despite the lack of knowledge of the quaternary phase diagram. A special challenge was to prevent the formation of competing compounds of the solid solution series (Bi2xSn1–3x)[PtBi6I12] with x≠0. Sn[PtBi6I12] crystallizes, isostructural to Pb[PtBi6I12], in the rhombohedral space group R (Formula presented.) with lattice parameters a=1583.2(2) pm and c=1089.70(10) pm. The compound consists of cuboctahedral [PtBi6I12]2− clusters and Sn2+ cations in an octahedral coordination between the trigonal faces of two cluster units, thereby concatenating them into infinite linear chains. The chains are connected via Bi...I inter-cluster bridges, creating a high-entropy variant of the NaCl structure type. Sn[PtBi6I12] is a semiconductor with an experimental bandgap of 0.8(1) eV. Fully relativistic density functional theory calculations including an implementation of the bifunctional formalism for the exchange energy indicate a topologically trivial bandgap of 0.81 eV between bands that are dominated by contributions of bismuth and iodine.
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How to cite
APA:
Herz, M.A., Finzel, K., & Ruck, M. (2022). Design of High-Temperature Syntheses on the Example of the Heavy-Atom Cluster Compound Sn[PtBi6I12]. Zeitschrift für Anorganische und Allgemeine Chemie, 648(17). https://doi.org/10.1002/zaac.202200080
MLA:
Herz, Maria A., Kati Finzel, and Michael Ruck. "Design of High-Temperature Syntheses on the Example of the Heavy-Atom Cluster Compound Sn[PtBi6I12]." Zeitschrift für Anorganische und Allgemeine Chemie 648.17 (2022).
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Germany (DE)