Materials Data on CsH2CN5 by Materials Project

Abstract

CsCN5H2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine N+1.40- atoms. There are a spread of Cs–N bond distances ranging from 3.28–3.54 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one C4+, and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two N+1.40- atoms. There is one shorter (1.31 Å) and one longer (1.36 Å) N–N bond length. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one C4+, and one N+1.40- atom. H1+ is bonded in a single-bond geometry to one N+1.40- atom.