Materials Data on BaWN3 by Materials Project

Abstract

BaWN3 crystallizes in the monoclinic P2_1/c 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 2.84–3.15 Å. W6+ is bonded to four N+2.67- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 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 two equivalent Ba2+ and two equivalent W6+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.35 Å. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one W6+ atom.