The negative thermal expansion behavior in Prussian blue analogue Zn3[Fe(CN)6]2: A first-principles study

The uniaxial zero thermal expansion and zero linear compressibility in distorted Prussian blue analogue RbCuCo(CN)6

“…For example, Zn 3 [Fe(CN) 6 ] 2 has volumetric NTE behavior accompanied by all axial thermal shrinkage, but a normal response to hydrostatic pressure. 42 (C 3 H 5 N 2 ) 2 K[M(CN) 6 ] (C 3 H 5 N 2 is the imidazolium ion, and M = Fe, Co), as one hybrid PBA, can show the zero area thermal expansion in the existing high-temperature experiments. 43 The volumetric NTE can be transformed into volumetric ZTE in M II Pt IV (CN) 6 (M = Mn, Fe, Co, Ni, Cu, Zn, Cd) by replacing different metal atoms.…”