Materials Data on Ba5CrN5 by Materials Project

Abstract

Ba5CrN5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form BaN4 trigonal pyramids that share corners with two equivalent CrN4 tetrahedra and an edgeedge with one BaN4 trigonal pyramid. There are a spread of Ba–N bond distances ranging from 2.64–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–2.92 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent BaN4 trigonal pyramids. All Cr–N bond lengths are 1.76 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom.