Materials Data on TaVH4 by Materials Project

Abstract

TaVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight H atoms. There is six shorter (1.93 Å) and two longer (1.97 Å) Ta–H bond length. V is bonded in a body-centered cubic geometry to eight H atoms. There is two shorter (1.81 Å) and six longer (1.88 Å) V–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Ta and one V atom to form a mixture of edge and corner-sharing HTa3V tetrahedra. In the second H site, H is bonded to one Ta and three equivalent V atoms to form a mixture of edge and corner-sharing HTaV3 tetrahedra.