Materials Data on Li2P7(H3N)9 by Materials Project
(Li(NH3)4)2(P)7NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, fourteen phosphine molecules, and four Li(NH3)4 clusters. In two of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H+0.78+ 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+0.78+ 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 third N3- site, N3- is bonded to one Li1+ and three H+0.78+ 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 fourth N3- site, N3- is bonded to one Li1+ and three H+0.78+ 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 H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In two of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.06 Å) and two longer (2.08 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+0.78+ 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+0.78+ 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+0.78+ 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 fourth N3- site, N3- is bonded to one Li1+ and three H+0.78+ 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 twelve inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.78+ site, H+0.78+ 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:
- 1700931
- Report Number(s):
- mp-1198596
- Country of Publication:
- United States
- Language:
- English
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