Materials Data on BaWN3 by Materials Project

Abstract

BaWN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.35 Å. W6+ is bonded to five N+2.67- atoms to form a mixture of distorted edge and corner-sharing WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.81–2.08 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one W6+ atom. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.32 Å. In the third N+2.67- site, N+2.67- is bonded to one Ba2+ and three equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NBaW3 tetrahedra.