Materials Data on Ba2NbN3 by Materials Project

Abstract

Ba2NbN3 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 in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.38 Å. Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There are a spread of Nb–N bond distances ranging from 1.93–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom.