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

Abstract

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.