Materials Data on Ba4B2N4O by Materials Project
Ba4B2N4O crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ba4B2N4O sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent N3- and one O2- atom. There are two shorter (2.97 Å) and two longer (2.99 Å) Ba–N bond lengths. The Ba–O bond length is 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Ba–N bond lengths are 2.83 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–O bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.