Materials Data on RbH4CN3 by Materials Project

Abstract

RbCN3H4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbCN3H4 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Rb–N bond lengths are 3.14 Å. Both Rb–H bond lengths are 2.95 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.