Herein, we propose a strategy to dramatically enhance negative linear compressibility (NLC) by lessening the multiplicity of nets in materials whose crystal structures consist of multifold interpenetrating identical nets. Density functional theory calculations for $\mathrm{Zn}M{\left(\mathrm{CN}\right)}_4$ $(M=\mathrm{Ni}, \mathrm{Pd}, \mathrm{Pt})$ and Cu(tcm) $(\mathrm{tcm}=\mathrm{tricyanomethanide})$ constructed separately by multi- or single-net structures show that a reduction in the number of interpenetrating nets in a structure will dramatically increase the NLC value. Compared to multinet $\mathrm{Zn}M{\left(\mathrm{CN}\right)}_4$ and Cu(tcm), the NLC values of single-net $\mathrm{Zn}M{\left(\mathrm{CN}\right)}_4$ and Cu(tcm) are 4–5 times larger than those of multinet ones. Especially, single-net Cu(tcm) exhibits large NLC with a value of $-100.18\mathrm{TP}{\mathrm{a}}^{-1}$, which is the strongest NLC ever reported. This enhancement is attributed to the increased structural flexibility and larger open spaces that allow more significant deformation of frameworks under pressure. Additionally, these materials exhibit excellent optical transparency in the visible to infrared regions and hence are suitable for high-pressure optical applications. Our approach opens an effective way for designing materials with a large NLC effect.

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• Pressure effects
• Structural properties
• Crystal structures
• Porous materials
• Stimuli-responsive materials
• Density functional calculations