A brief visit to the BeCl2/ZnCl2 system and the prediction of a new polymorph of ZnCl2

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2020-05
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Mcode
Degree programme
Language
en
Pages
Series
Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Abstract
Reactions of zinc chloride with beryllium chloride in the molar ratios of 1:1 and 3:2 at T = 300°C in sealed ampoules lead to the formation of the two compounds Be1- xZnxCl2 (x = 0.563(2) and 0.489(3), respectively). Their composition and crystal structures were evidenced by single crystal X-ray structure analysis. Both compounds crystallize isotypic to β-BeCl2 in the tetragonal space group I41/acd, No. 142, tI96, with a = 10.7548(1), c = 19.4656(5) Å, V = 2251.50(7) Å3, Z = 32 at T = 100 K for the first and a = 10.7511(3), c = 19.2335(10) Å, V = 2223.1(2) Å3, Z = 32 at T = 100 K for the second compound. The positions of the Be atoms are mixed-occupied by Zn atoms. The compounds were additionally characterized by powder X-ray diffraction and infrared spectroscopy. Plots according to Vegard's law allowed for extrapolation towards a neat ZnCl2 phase that would crystallize in the β-BeCl2 structure, which is the ZnI2 structure type. Quantum chemical calculations have confirmed that such a ZnCl2 modification wouldrepresent a true local minimum.
Description
Keywords
beryllium, chloride, crystal structure, zinc
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Citation
Deubner , H L , Bandemehr , J , Karttunen , A J & Kraus , F 2020 , ' A brief visit to the BeCl 2 /ZnCl 2 system and the prediction of a new polymorph of ZnCl 2 ' , Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences , vol. 75 , no. 5 , pp. 491-496 . https://doi.org/10.1515/znb-2020-0023