Materials Data on CrWN2 by Materials Project

Abstract

CrWN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. W3+ is bonded to six N3- atoms to form distorted WN6 pentagonal pyramids that share corners with nine equivalent CrN6 octahedra, edges with three equivalent CrN6 octahedra, edges with six equivalent WN6 pentagonal pyramids, and a faceface with one CrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.13 Å) and three longer (2.14 Å) W–N bond lengths. Cr3+ is bonded to six N3- atoms to form CrN6 octahedra that share corners with nine equivalent WN6 pentagonal pyramids, edges with six equivalent CrN6 octahedra, edges with three equivalent WN6 pentagonal pyramids, and a faceface with one WN6 pentagonal pyramid. All Cr–N bond lengths are 2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent W3+ and three equivalent Cr3+ atoms to form edge-sharing NCr3W3 octahedra. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent W3+ and three equivalent Cr3+ atoms.