Materials Data on Li2MgB4(H17N3)2 by Materials Project

Abstract

(Li(BH4)2)2Mg(NH3)6 crystallizes in the tetragonal P4_32_12 space group. The structure is one-dimensional and consists of four Mg(NH3)6 clusters and two Li(BH4)2 ribbons oriented in the (0, 0, 1) direction. In each Mg(NH3)6 cluster, Mg2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mg–N bond distances ranging from 2.22–2.28 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three H+0.76+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three H+0.76+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three H+0.76+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.76+ sites. In the first H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In each Li(BH4)2 ribbon, Li1+ is bonded in a 8-coordinate geometry to eight H+0.76+ atoms. There are a spread of Li–H bond distances ranging from 1.94–2.28 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.76+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.76+ atoms. All B–H bond lengths are 1.23 Å. There are eight inequivalent H+0.76+ sites. In the first H+0.76+ site, H+0.76+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.76+ site, H+0.76+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H+0.76+ site, H+0.76+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom. In the fourth H+0.76+ site, H+0.76+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fifth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom. In the sixth H+0.76+ site, H+0.76+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the seventh H+0.76+ site, H+0.76+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom. In the eighth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom.