Materials Data on BaCoN by Materials Project

Abstract

BaCoN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–2.87 Å. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.02 Å. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) Co–N bond length. In the second Co1+ site, Co1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) Co–N bond length. In the third Co1+ site, Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.81 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Co1+ atoms. In the third N3- site, N3- is bonded to four Ba2+ and two equivalent Co1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.