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

H. Lars Deubner, Jascha Bandemehr, Antti J. Karttunen, Florian Kraus*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review


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 would represent a true local minimum.

Original languageEnglish
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Early online date7 Apr 2020
Publication statusPublished - 25 Jun 2020
MoE publication typeA1 Journal article-refereed


  • beryllium
  • chloride
  • crystal structure
  • zinc

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