A brief visit to the BeCl2/ZnCl2 system and the prediction of a new polymorph of ZnCl2
| dc.contributor | Aalto-yliopisto | fi |
| dc.contributor | Aalto University | en |
| dc.contributor.author | Deubner, H. Lars | en_US |
| dc.contributor.author | Bandemehr, Jascha | en_US |
| dc.contributor.author | Karttunen, Antti J. | en_US |
| dc.contributor.author | Kraus, Florian | en_US |
| dc.contributor.department | Department of Chemistry and Materials Science | en |
| dc.contributor.groupauthor | Inorganic Materials Modelling | en |
| dc.contributor.organization | University of Marburg | en_US |
| dc.date.accessioned | 2020-06-25T08:35:22Z | |
| dc.date.available | 2020-06-25T08:35:22Z | |
| dc.date.embargo | info:eu-repo/date/embargoEnd/2021-04-07 | en_US |
| dc.date.issued | 2020-05 | en_US |
| dc.description.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 would represent a true local minimum. | en |
| dc.description.version | Peer reviewed | en |
| dc.format.mimetype | application/pdf | en_US |
| dc.identifier.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: A Journal of Chemical Sciences, vol. 75, no. 5, pp. 491-496 . https://doi.org/10.1515/znb-2020-0023 | en |
| dc.identifier.doi | 10.1515/znb-2020-0023 | en_US |
| dc.identifier.issn | 0932-0776 | |
| dc.identifier.other | PURE UUID: 1032d6fa-40cf-4600-9073-2e2cf758dab4 | en_US |
| dc.identifier.other | PURE ITEMURL: https://research.aalto.fi/en/publications/1032d6fa-40cf-4600-9073-2e2cf758dab4 | en_US |
| dc.identifier.other | PURE LINK: http://www.scopus.com/inward/record.url?scp=85083394773&partnerID=8YFLogxK | en_US |
| dc.identifier.other | PURE FILEURL: https://research.aalto.fi/files/43454648/148._A_Brief_Visit_to_the_BeCl2_ZnCl2_System.pdf | en_US |
| dc.identifier.uri | https://aaltodoc.aalto.fi/handle/123456789/45071 | |
| dc.identifier.urn | URN:NBN:fi:aalto-202006254028 | |
| dc.language.iso | en | en |
| dc.publisher | Verlag der Zeitschrift fur Naturforschung | |
| dc.relation.ispartofseries | Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences | en |
| dc.rights | openAccess | en |
| dc.subject.keyword | beryllium | en_US |
| dc.subject.keyword | chloride | en_US |
| dc.subject.keyword | crystal structure | en_US |
| dc.subject.keyword | zinc | en_US |
| dc.title | A brief visit to the BeCl2/ZnCl2 system and the prediction of a new polymorph of ZnCl2 | en |
| dc.type | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä | fi |
