All calculations were carried out with the CP2K code. Atom-centered Gaussian-type basis functions are used to describe the orbitals. The MOLOPT basis set for Zr, O, C, F and H was employed, with a cutoff of 500 Ha for the plane waves along with PBE functional. Corevalence interactions are described by Goedecker-Teter-Hutter pseudopotentials. In this simulation, the experimental structures derived from PXRD data were taken as initial geometry guess and a joint atomic position and cell parameters optimization was carried out, keeping the three axes orthogonal and symmetric. The Brillouin zone was sampled at the Г point.