Materials Data on LiH4CN3 by Materials Project

Abstract

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.