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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiH13(CN2)2 by Materials Project

Li(NH3)4C2H is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two ethyne molecules and two Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. 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 three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2CN5 by Materials Project

LiCN5H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four N+1.40- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.41 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Li1+ and two N+1.40- atoms. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.40- site, N+1.40- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a water-like geometry to two N+1.40- atoms. The N–N bond length is 1.35 Å. In the fourth N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one N+1.40- atom. In the fifth N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one N+1.40- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4CN3 by Materials Project

LiCN3H4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiCN3H4 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one C4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are four 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.

36 MATERIALS SCIENCE↗