Materials Data on LiMgB3(H9N)2 by Materials Project

Abstract

LiMgB3(NH9)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to six H+0.67+ atoms to form LiH6 octahedra that share corners with six equivalent BH4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Li–H bond length. Mg2+ is bonded to two N3- and six H+0.67+ atoms to form MgH6N2 hexagonal bipyramids that share edges with three equivalent BH4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Mg–N bond lengths. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–H bond lengths. B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share corners with two equivalent LiH6 octahedra and an edgeedge with one MgH6N2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three equivalent H+0.67+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Mg2+ and three equivalent H+0.67+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom.