Materials Data on Ba2NbBiO6 by Materials Project
Ba2NbBiO6 is Krennerite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.12 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Nb–O bond lengths are 2.03 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Bi–O bond lengths are 2.36 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Nb5+, and one Bi3+ atom.