Materials Data on Ba3MoN4 by Materials Project

Abstract

Ba3MoN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.24 Å. Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Ba2+ and one Mo6+ atom to form distorted edge-sharing NBa4Mo trigonal bipyramids. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom.