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DOE OSTI2020

Materials Data on Mg6VH16 by Materials Project

Mg6VH16 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 (1.95 Å) and four longer (2.13 Å) Mg–H bond lengths. V2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All V–H bond lengths are 1.78 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 V2+ atom to form a mixture of edge and corner-sharing HMg3V tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg7VH16 by Materials Project

Mg7VH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There are four shorter (1.99 Å) and four longer (2.07 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.06 Å. V2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All V–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing HMg3V tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.

36 MATERIALS SCIENCE↗