Materials Data on Ba6Os2N6O by Materials Project

Abstract

Ba6Os2N6O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- and one O2- atom to form a mixture of distorted corner, edge, and face-sharing BaN5O pentagonal pyramids. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. The Ba–O bond length is 2.74 Å. Os4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Os–N bond lengths are 1.83 Å. N3- is bonded to five equivalent Ba2+ and one Os4+ atom to form distorted NBa5Os octahedra that share corners with two equivalent OBa6 octahedra, corners with six equivalent NBa5Os octahedra, edges with eight equivalent NBa5Os octahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–70°. O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with twelve equivalent NBa5Os octahedra and faces with six equivalent NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 50–70°.