Materials Data on Mg3MnH7 by Materials Project

Abstract

Mg3MnH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to ten H atoms. There are a spread of Mg–H bond distances ranging from 1.89–2.35 Å. Mn is bonded in an octahedral geometry to six equivalent H atoms. All Mn–H bond lengths are 1.63 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to four Mg and one Mn atom. In the second H site, H is bonded in a linear geometry to two equivalent Mg atoms.