Materials Data on Mg7NbH16 by Materials Project

Abstract

Mg7NbH16 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 (2.02 Å) and four longer (2.06 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 2.07 Å. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Nb–H bond lengths are 1.95 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing HMg3Nb tetrahedra. In the second H1- site, H1- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra.