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Data: Temperature Driven Transformation of the Flexible Metal-Organic Framework DUT-8(Ni)

Ehrling, S.; Senkovska, I.; Efimova, A.; Bon, V.; Abylgazina, L.; Petkov, P.; Evans, J. D.; Attallah, A. G.; Thomas Wharmby, M.; Roslova, M.; Huang, Z.; Tanaka, H.; Wagner, A.; Schmidt, P.; Kaskel, S.

These are the raw data of "Temperature Driven Transformation of the Flexible Metal-Organic Framework DUT-8(Ni)"  

DUT-8(Ni) metal-organic framework belongs to the family of flexible pillared layer materials. The desolvated framework can be obtained in the open pore form (op) or in the closed pore form (cp), depending on the crystal size regime. In the present work, we report on the behaviour of desolvated DUT-8(Ni) at elevated temperatures.
For both, op and cp variants, heating causes a structural transition, leading to an new, crystalline compound, containing two
interpenetrated networks. The state of the framework before transition (op vs. cp) influences the transition temperature: the small particles of the op phase transform at significantly lower temperature in comparison to the macroparticles of the cp phase, transforming close to the decomposition temperature. The new compound, confined closed pore phase (ccp), was characterized by powder X-ray diffraction and spectroscopic techniques, such as IR, EXAFS, and positron annihilation lifetime spectroscopy (PALS). Thermal effects of structural cp to ccp transitions were studied using differential scanning calorimetry (DSC), showing an overall exothermic effect of the process, involving bond breaking and reformation. Theoretical calculations reveal the energetics, driving the observed temperature induced phase transition.

This work was financially supported by DFG (Deutsche Forschungsgemeinschaft) under contracts FOR 2433 and in project numbers 448809307, 464857745 (AT 289/1-1 and KA 1698/41-1) and 419941440. PP and JDE used high performance computing facilities of ZIH Dresden. The EXAFS experiments were conducted at the BL11S2 of Aichi Synchrotron Radiation Center, Aichi Science & Technology Foundation, Aichi, Japan (Proposal No. 2020D5036). We acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. Parts of this research were carried out using beamline P02.1 at PETRA III. ZH acknowledges the support from the Swedish Research Council Formas (2020- 00831). J.D.E. is supported by a Ramsay Fellowship from the University of Adelaide.
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