Clathrate XI K 58 Zn 122 Sb 207 : A New Branch on the Clathrate Family Tree.

Autor: Cox T; Department of Chemistry, Iowa State University, Ames, Iowa, 50011, USA., Gvozdetskyi V; Department of Chemistry, Iowa State University, Ames, Iowa, 50011, USA., Bertolami M; Department of Chemistry, Iowa State University, Ames, Iowa, 50011, USA., Lee S; Department of Chemistry, Iowa State University, Ames, Iowa, 50011, USA.; Ames Laboratory, US DOE, Iowa State University, Ames, Iowa, 50011, USA., Shipley K; Department of Chemistry, Iowa State University, Ames, Iowa, 50011, USA., Lebedev OI; Laboratoire CRISMAT, ENSICAEN, CNRS UMR 6508, 14050, Caen, France., Zaikina JV; Department of Chemistry, Iowa State University, Ames, Iowa, 50011, USA.
Jazyk: angličtina
Zdroj: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2021 Jan 04; Vol. 60 (1), pp. 415-423. Date of Electronic Publication: 2020 Oct 29.
DOI: 10.1002/anie.202011120
Abstrakt: The compositional screening of K-Zn-Sb ternary system aided by machine learning, rapid exploratory synthesis using KH salt-like precursor and in situ powder X-ray diffraction yielded a novel clathrate type XI K 58 Zn 122 Sb 207 . This clathrate consists of a 3D Zn-Sb framework hosting K + ions inside polyhedral cages, some of which are reminiscent of known clathrate types while others are unique to this structure type. The complex non-centrosymmetric structure in the tetragonal space group I 4 ‾ 2 m was solved by means of single crystal X-ray diffraction as a 6-component twin due to pseudocubic symmetry and further confirmed by high-resolution synchrotron powder X-ray diffraction and state-of-the-art scanning transmission electron microscopy. The electron-precise composition of this clathrate yields narrow-gap p-type semiconductor with extraordinarily low thermal conductivity due to displacement or "rattling" of K cations inside oversized cages and as well as to twinning, stacking faults and antiphase boundary defects.
(© 2020 Wiley-VCH GmbH.)
Databáze: MEDLINE
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