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Article Abstract
Zinc carbodiimide, Zn(CN), exhibits negative linear compressibility (NLC) along the -axis under hydrostatic pressure. Density functional theory calculations indicate that at high pressure, the - and -axes shrink, while the infinite -Zn-N-C-N- helical chains elongate through inter-chain Zn-N bonds, leading to expansion of the crystal along the -axis.
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