Can 3D electron diffraction provide accurate atomic structures of metal-organic frameworks?

Zhehao Huang*, Meng Ge, Francesco Carraro, Christian Doonan, Paolo Falcaro, Xiaodong Zou

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Many framework materials such as metal-organic frameworks (MOFs) or porous coordination polymers (PCPs) are synthesized as polycrystalline powders, which are too small for structure determination by single crystal X-ray diffraction (SCXRD). Here, we show that a three-dimensional (3D) electron diffraction method, namely continuous rotation electron diffraction (cRED), can be used for ab initio structure determination of such materials. As an example, we present the complete structural analysis of a biocomposite, denoted BSA@ZIF-CO3-1, in which Bovine Serum Albumin (BSA) was encapsulated in a zeolitic imidazolate framework (ZIF). Low electron dose was combined with ultrafast cRED data collection to minimize electron beam damage to the sample. We demonstrate that the atomic structure obtained by cRED is as reliable and accurate as that obtained by single crystal X-ray diffraction. The high accuracy and fast data collection open new opportunities for investigation of cooperative phenomena in framework structures at the atomic level.

Original languageEnglish
Pages (from-to)118-132
Number of pages15
JournalFaraday Discussions
Publication statusPublished - 1 Jan 2021

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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