Materials Data on NaCoN by Materials Project

Abstract

NaCoN crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NaCoN sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.37 Å) and one longer (2.50 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.85 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.63 Å) and one longer (1.87 Å) Co–N bond length. In the second Co2+ site, Co2+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Co2+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to two Na1+ and three Co2+ atoms.