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  Design of High-Temperature Syntheses on the Example of the Heavy-Atom Cluster Compound Sn[PtBi6I12]

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, e202200080, pp. 1-8. doi:10.1002/zaac.202200080.

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 Creators:
Herz, Maria A.1, Author
Finzel, Kati1, Author
Ruck, Michael2, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Michael Ruck, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863444              

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 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 not equal 0. Sn[PtBi6I12] crystallizes, isostructural to Pb[PtBi6I12], in the rhombohedral space group R3? 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 BiMIDLINE HORIZONTAL ELLIPSIS 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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Language(s): eng - English
 Dates: 2022-03-312022-03-31
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000781626600001
DOI: 10.1002/zaac.202200080
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Title: Zeitschrift für anorganische und allgemeine Chemie
  Other : J. Inorg. Gen Chem.
  Other : Journal of Inorganic and General Chemistry
  Abbreviation : Z. Anorg. Allg. Chem.
Source Genre: Journal
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Publ. Info: Leipzig, Weinheim : Verlag Johann Ambrosius Barth / Wiley-VCH
Pages: - Volume / Issue: - Sequence Number: e202200080 Start / End Page: 1 - 8 Identifier: Other: 1521-3749
ISSN: 0044-2313
CoNE: https://pure.mpg.de/cone/journals/resource/954925453895