Materials Data on MgTi7H16 by Materials Project

Abstract

MgTi7H16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 1.97 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is four shorter (1.91 Å) and four longer (1.93 Å) Ti–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing HMgTi3 tetrahedra. In the second H1- site, H1- is bonded to four Ti2+ atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.