Materials Data on CaPdF4 by Materials Project

Abstract

CaPdF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form distorted CaF6 octahedra that share corners with four equivalent CaF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Ca–F bond distances ranging from 2.26–2.35 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Pd–F bond distances ranging from 2.19–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Pd2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.