Materials Data on MgH6(BrN)2 by Materials Project

Abstract

MgH6(NBr)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgH6(NBr)2 ribbons oriented in the (0, 1, 0) direction. Mg2+ is bonded to two N3- and four equivalent Br1- atoms to form edge-sharing MgBr4N2 octahedra. Both Mg–N bond lengths are 2.16 Å. There are two shorter (2.76 Å) and two longer (2.78 Å) Mg–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Mg2+ and three H1+ atoms to form distorted corner-sharing NMgH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.