Materials Data on Ba3WN4 by Materials Project

Abstract

Ba3WN4 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 2.78–3.25 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 2.70–3.18 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 2.72–3.33 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of W–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 5-coordinate geometry to four Ba2+ and one W6+ atom. In the second N3- site, N3- is bonded to four Ba2+ and one W6+ atom to form distorted edge-sharing NBa4W trigonal bipyramids. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom.