Materials Data on Li2B12H33N7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1747219· OSTI ID:1747219

Li(NH3)4Li(NH3)3(BH)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight boranediylradical molecules, four Li(NH3)3 clusters, and four Li(NH3)4 clusters. In each Li(NH3)3 cluster, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.07 Å) Li–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. 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 to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.94+ sites. In the first H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Li–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded to one Li1+ and three H+0.94+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.02 Å. There are twelve inequivalent H+0.94+ sites. In the first H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.94+ site, H+0.94+ is bonded in a single-bond geometry to one N3- 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: 1747219
• Report Number(s): mp-1204768
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-H-Li-N
Li2B12H33N7
crystal structure