Materials Data on RbH3CN2O by Materials Project

Abstract

RbCN2H3O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two RbCN2H3O sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Rb–N bond lengths. There are one shorter (2.95 Å) and one longer (2.97 Å) Rb–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.30 Å. 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 H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. 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. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C4+ atom.