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Sci Rep. 2016 May 17;6:26015. doi: 10.1038/srep26015.

H3O(+) tetrahedron induction in large negative linear compressibility.

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School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China.
Department of Physics, Nankai University, Tianjin 300071, China.
College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, China.


Despite the rarity, large negative linear compressibility (NLC) was observed in metal-organic framework material Zn(HO3PC4H8PO3H)∙2H2O (ZAG-4) in experiment. We find a unique NLC mechanism in ZAG-4 based on first-principle calculations. The key component to realize its large NLC is the deformation of H3O(+) tetrahedron. With pressure increase, the oxygen apex approaches and then is inserted into the tetrahedron base (hydrogen triangle). The tetrahedron base subsequently expands, which results in the b axis expansion. After that, the oxygen apex penetrates the tetrahedron base and the b axis contracts. The negative and positive linear compressibility is well reproduced by the hexagonal model and ZAG-4 is the first MOFs evolving from non re-entrant to re-entrant hexagon framework with pressure increase. This gives a new approach to explore and design NLC materials.

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