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Instruments / Technical Area	Publication Details	Published	Actions
I19-Small Molecule Single Crystal Diffraction	Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study Shijing Sun , Zeyu Deng , Yue Wu , Fengxia Wei , Furkan Halis Isikgor , Federico Brivio , Michael W. Gaultois , Jianyong Ouyang , Paul D. Bristowe , Anthony K. Cheetham , Gregor Kieslich Chem. Commun. 369 DOI: 10.1039/C7CC00995J Diamond Proposal Number(s): [14165] Show Abstract ▼ Abstract: We investigate the variable temperature (100–450 K) and high-pressure (p = ambient − 0.74 GPa) crystal chemistry of the black perovskite formamidinium lead iodide, [(NH2)2CH]PbI3, using single crystal X-ray diffraction. In both cases we find a phase transition to a tetragonal phase. Our experimental results are combined with first principles calculations, providing information about the electronic properties of [(NH2)2CH]PbI3 as well as the most probable orientation of the [(NH2)2CH]+ cations.	Jun 2017
I19-Small Molecule Single Crystal Diffraction	Mechanical Properties of a Calcium Dietary Supplement, Calcium Fumarate Trihydrate Shijing Sun , Sebastian Henke , Michael T. Wharmby , Hamish H. M. Yeung , Wei Li , Anthony K. Cheetham Inorganic Chemistry 54 (23), 11186 - 11192 DOI: 10.1021/acs.inorgchem.5b01466 PMID: 26588472 Diamond Proposal Number(s): [8580] Show Abstract ▼ Abstract: The mechanical properties of calcium fumarate trihydrate, a 1D coordination polymer considered for use as a calcium source for food and beverage enrichment, have been determined via nanoindentation and high-pressure X-ray diffraction with single crystals. The nanoindentation studies reveal that the elastic modulus (16.7–33.4 GPa, depending on crystallographic orientation), hardness (1.05–1.36 GPa), yield stress (0.70–0.90 GPa), and creep behavior (0.8–5.8 nm/s) can be rationalized in view of the anisotropic crystal structure; factors include the directionality of the inorganic Ca–O–Ca chain and hydrogen bonding, as well as the orientation of the fumarate ligands. High-pressure single-crystal X-ray diffraction studies show a bulk modulus of ∼20 GPa, which is indicative of elastic recovery intermediate between small molecule drug crystals and inorganic pharmaceutical ingredients. The combined use of nanoindentation and high-pressure X-ray diffraction techniques provides a complementary experimental approach for probing the critical mechanical properties related to tableting of these dietary supplements.	Nov 2015

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