Materials Data on Ba4GaN3O by Materials Project
Ba4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.06 Å. There are one shorter (2.73 Å) and one longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.27 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Ba–O bond lengths. In the third 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 2.76–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.61–3.44 Å. The Ba–O bond length is 3.22 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 14–20°. O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms.