A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data
- By running a temperature series of molecular dynamics (MD) simulations starting from the known low-temperature phase, the experimentally observed phase transition in a `jumping crystal' was captured, thereby providing a prediction of the unknown crystal structure of the high-temperature phase and clarifying the phase-transition mechanism. The phase transition is accompanied by a discontinuity in two of the unit-cell parameters. The structure of the high-temperature phase is very similar to that of the low-temperature phase. The anisotropic displacement parameters calculated from the MD simulations readily identified libration as the driving force behind the phase transition. Both the predicted crystal structure and the phase-transition mechanism were verified experimentally using TLS (translation, libration, screw) refinement against X-ray powder diffraction data.
Author: | Jacco van de StreekORCiDGND, Edith Alig, Simon Parsons, Liana Vella-ZarbORCiD |
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URN: | urn:nbn:de:hebis:30:3-491980 |
DOI: | https://doi.org/10.1107/S205225251801686X |
ISSN: | 2052-2525 |
Pubmed Id: | https://pubmed.ncbi.nlm.nih.gov/30713711 |
Parent Title (English): | IUCrJ |
Publisher: | Internationale Union für Kristallographie |
Place of publication: | Chester |
Contributor(s): | A. Fitch |
Document Type: | Article |
Language: | English |
Year of Completion: | 2019 |
Year of first Publication: | 2019 |
Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
Release Date: | 2019/02/28 |
Tag: | TLS refinement; XRPD; jumping crystals; molecular dynamics; phase transitions |
Volume: | 6 |
Issue: | 1 |
Page Number: | 9 |
First Page: | 136 |
Last Page: | 144 |
Note: | This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
HeBIS-PPN: | 446487643 |
Institutes: | Biochemie, Chemie und Pharmazie / Biochemie und Chemie |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Sammlungen: | Universitätspublikationen |
Open-Access-Publikationsfonds: | Biochemie, Chemie und Pharmazie |
Licence (German): | Creative Commons - Namensnennung 4.0 |