Materials Data on Ba2PdF6 by Materials Project

Abstract

Ba2PdF6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.74 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom.