Materials Data on Ba2CuH6 by Materials Project

Abstract

Ba2CuH6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve H1- atoms to form a mixture of distorted edge, corner, and face-sharing BaH12 cuboctahedra. There are a spread of Ba–H bond distances ranging from 2.61–2.97 Å. Cu2+ is bonded in a square co-planar geometry to four H1- atoms. There is two shorter (1.60 Å) and two longer (1.72 Å) Cu–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the second H1- site, H1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Cu2+ atom.