Materials Data on Ba2H6Pt by Materials Project

Abstract

Ba2PtH6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve H+0.33- atoms. There are a spread of Ba–H bond distances ranging from 2.64–3.04 Å. Pt2- is bonded in a square co-planar geometry to four H+0.33- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Pt–H bond length. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to four equivalent Ba2+ and one Pt2- atom. In the third H+0.33- site, H+0.33- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pt2- atom.