Materials Data on BaCuN by Materials Project
BaCuN crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing BaN4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.87 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.80–3.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.