Materials Data on NaHCN2 by Materials Project

Abstract

NaCN2H crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.51 Å) and two longer (2.71 Å) Na–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.