Materials Data on LiH2CN5 by Materials Project

Abstract

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.