Materials Data on CsAlPdF6 by Materials Project

Abstract

CsPdAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.64 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with two equivalent PdF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pd–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There is four shorter (1.82 Å) and two longer (1.84 Å) Al–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pd2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Cs1+ and two equivalent Pd2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Al3+ atoms.