Materials Data on Mg6NbH16 by Materials Project
Mg6NbH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.98 Å) and four longer (2.12 Å) Mg–H bond lengths. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Nb–H bond lengths are 1.90 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 Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb 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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