Journal Article

DESY-2014-02234

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Subtle polymorphism of zinc imidazolate frameworks: temperature-dependent ground states in the energy landscape revealed by experiment and theory

Schröder, C. A. (Corresponding author) ; Baburin, I. A. ; van Wüllen, L. ; Wiebcke, M.Extern* ; Leoni, S.

2013
RSC London

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Please use a persistent id in citations: doi:10.1039/c2ce26045j

Abstract: 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.

Note: (c) The Royal Society Chemistry; Post referee fulltext in progress; Embargo 12 months from publication

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Contributing Institute(s):

1. DOOR-User (DOOR)

Research Program(s):

1. DORIS Beamline F3 (POF2-54G13) (POF2-54G13)

Experiment(s):

1. DORIS Beamline F3 (DORIS III)

Appears in the scientific report 2013

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Database coverage:
; Allianz-Lizenz / DFG ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection ; Zoological Record

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