Materials Data on Ba3OsN3 by Materials Project

Abstract

Ba3OsN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.91–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.03 Å. Os3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Os–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 22–43°. In the second N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–42°. In the third N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–43°.