Materials Data on Li2AlB5(H19N3)2 by Materials Project
Li2(BH4)3(BH4)2Al(NH3)6 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two Al(NH3)6 clusters; four BH4 clusters; and two Li2(BH4)3 sheets oriented in the (0, 0, 1) direction. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Al–N bond lengths are 2.04 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.74+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In each Li2(BH4)3 sheet, Li1+ is bonded in a 6-coordinate geometry to six H+0.74+ atoms. There are three shorter (2.03 Å) and three longer (2.28 Å) Li–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one Li1+ and one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a water-like geometry to one Li1+ and one B3- atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1729059
- Report Number(s):
- mp-1199564
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LiBH7N by Materials Project
Materials Data on Li2MgB4(H17N3)2 by Materials Project