Materials Data on TiVH4 by Materials Project

Abstract

TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is six shorter (1.89 Å) and two longer (1.92 Å) Ti–H bond length. V2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is two shorter (1.82 Å) and six longer (1.86 Å) V–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Ti2+ and one V2+ atom to form a mixture of edge and corner-sharing HTi3V tetrahedra. In the second H1- site, H1- is bonded to one Ti2+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing HTiV3 tetrahedra.