Materials Data on LiAs2(H3N)4 by Materials Project
Li(NH3)4(As)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrarsetane molecules and eight Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ 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 H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Li1+ and three H1+ 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 fourth N3- site, N3- is bonded to one Li1+ and three H1+ 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. There are twelve 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ 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:
- 1662693
- Report Number(s):
- mp-1201882
- Country of Publication:
- United States
- Language:
- English
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