TY  - JOUR
AU  - Schröder, Christian A.
AU  - Baburin, Igor A.
AU  - van Wüllen, Leo
AU  - Wiebcke, Michael
AU  - Leoni, Stefano
TI  - Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory
JO  - CrystEngComm
VL  - 15
IS  - 20
SN  - 1466-8033
CY  - London
PB  - RSC
M1  - DESY-2014-02234
SP  - 4036
PY  - 2013
N1  - (c) The Royal Society Chemistry; Post referee fulltext in progress; Embargo 12 months from publication 
AB  - We show by variable-temperature X-ray diffraction and differential scanning calorimetry experiments that zinc imidazolates with coi and zni framework topology, respectively represent the thermodynamically stable phase below and above a transition temperature of ≈360 °C at ambient pressure. The relative stability of the two polymorphs and the experimentally observed strong negative thermal expansion of the coi phase at high temperatures close to the phase transition were successfully modelled using density functional theory calculations. A novel metastable zinc imidazolate with neb framework topology was detected by in situ X-ray diffraction experiments as a transient crystalline phase during solvothermal crystallisation of the stable coi phase.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000318303900002
DO  - DOI:10.1039/c2ce26045j
UR  - https://bib-pubdb1.desy.de/record/167921
ER  -