Materials Data on Mg3ReH7 by Materials Project

Abstract

Mg3ReH7 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 1-coordinate geometry to four H atoms. There are one shorter (1.93 Å) and three longer (2.24 Å) Mg–H bond lengths. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.15 Å. Re is bonded in an octahedral geometry to six equivalent H atoms. All Re–H bond lengths are 1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two Mg and one Re atom. In the second H site, H is bonded in a linear geometry to two equivalent Mg atoms.