TY  - JOUR
A1  - Streek, Jacco van de
A1  - Alig, Edith
A1  - Parsons, Simon
A1  - Vella-Zarb, Liana
T1  - A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data
T2  - IUCrJ
N2  - 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.
KW  - jumping crystals
KW  - molecular dynamics
KW  - phase transitions
KW  - TLS refinement
KW  - XRPD
Y1  - 2019
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/49198
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-491980
SN  - 2052-2525
N1  - 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.
VL  - 6
IS  - 1
SP  - 136
EP  - 144
PB  - Internationale Union für Kristallographie
CY  - Chester
ER  -