Materials Data on NaC4N3 by Materials Project

Abstract

Na(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one Na(CN)3 ribbon oriented in the (1, 0, 0) direction. In the Na(CN)3 ribbon, Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.41–2.69 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+ atom.