Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework

The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. compressibility this material studied by optimizing the under different isotropic pressures and uniaxial stresses directed along direction minimum compressibility, [1 0 0]. Under compression, channels become wider 0], leading to negative linear NLC. compression unit-cell volume increases volumetric compressibility.