Materials Data on Ba5(TiN3)2 by Materials Project

Abstract

Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.18 Å. In the fourth 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 2.65–3.08 Å. In the fifth 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 2.69–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.89–2.02 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two Ti4+ atoms.