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

The uniaxial zero thermal expansion (ZTE) in distorted Prussian blue analogue (PBA) RbCuCo(CN)₆ is reproduced by employing first-principles calculations, which agrees well with the experimental data. Also, the zero linear compressibility (ZLC) behavior in RbCuCo(CN)₆ can be found. The special Jahn–Teller distortion introduced by Cu²⁺ in RbCuCo(CN)₆ is noticed by investigating the change of the local structure with temperature and hydrostatic pressure. The lattice thermal conductivity (LTC) and phonon group velocity of RbCuCo(CN)₆ are studied, where the LTC and phonon group velocity are significantly anisotropic. Especially, RbCuCo(CN)₆ exhibits a quite low LTC, and its c-axis shows a characteristic of glasslike LTC at low temperatures. Our work facilitates a deep understanding of the coexistence mechanisms of uniaxial ZTE and ZLC properties in RbCuCo(CN)₆. [ABSTRACT FROM AUTHOR]