Materials Data on Ba2CaWN4 by Materials Project

Abstract

Ba2CaWN4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.91–3.22 Å. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.82 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+, two equivalent Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.