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

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

Author information

1
School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China.
2
Department of Physics, Nankai University, Tianjin 300071, China.
3
College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, China.

Abstract

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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