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Materials Data on Li(H3N)4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1286413· OSTI ID:1286413
Li(NH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of sixteen Li(NH3)4 clusters. Li1+ is bonded in a tetrahedral geometry to four N+2.75- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to one Li1+ and three equivalent H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N+2.75- site, N+2.75- is bonded to one Li1+ and three H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one N+2.75- 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:
1286413
Report Number(s):
mp-707454
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
H-Li-N
Li(H3N)4
crystal structure