Materials Data on Mg6TiH16 by Materials Project
Mg6TiH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.97 Å) and four longer (2.13 Å) Mg–H bond lengths. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Ti–H bond lengths are 1.85 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
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