Materials Data on Ba3ZnN2O by Materials Project
Ba3ZnN2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four equivalent N3- and one O2- atom to form BaN4O square pyramids that share corners with five equivalent BaN4O square pyramids, edges with four equivalent BaN2O4 octahedra, and edges with four equivalent BaN4O square pyramids. All Ba–N bond lengths are 2.94 Å. The Ba–O bond length is 2.62 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent N3- and four equivalent O2- atoms to form BaN2O4 octahedra that share corners with four equivalent BaN2O4 octahedra, edges with four equivalent BaN2O4 octahedra, and edges with eight equivalent BaN4O square pyramids. The corner-sharing octahedral tilt angles are 0°. Both Ba–N bond lengths are 2.79 Å. All Ba–O bond lengths are 2.93 Å. Zn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Zn–N bond lengths are 1.85 Å. N3- is bonded to five Ba2+ and one Zn2+ atom to form distorted NBa5Zn octahedra that share corners with six equivalent NBa5Zn octahedra, edges with four equivalent NBa5Zn octahedra, and edges with four equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with four equivalent OBa6 octahedra, edges with four equivalent OBa6 octahedra, and edges with eight equivalent NBa5Zn octahedra. The corner-sharing octahedral tilt angles are 0°.