Materials Data on WN2 by Materials Project

Abstract

WN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–N bond distances ranging from 1.87–2.32 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.45 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three W6+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three W6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two W6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four W6+ atoms.