Materials Data on BaSrPdF6 by Materials Project

Abstract

BaSrPdF6 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.70 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.57–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FBa2Sr2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Pd2+ atom.