Materials Data on LiWN2 by Materials Project

Abstract

LiWN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form distorted LiN6 pentagonal pyramids that share corners with nine equivalent WN6 octahedra, edges with three equivalent WN6 octahedra, edges with six equivalent LiN6 pentagonal pyramids, and a faceface with one WN6 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are three shorter (2.19 Å) and three longer (2.36 Å) Li–N bond lengths. W5+ is bonded to six N3- atoms to form WN6 octahedra that share corners with nine equivalent LiN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, edges with three equivalent LiN6 pentagonal pyramids, and a faceface with one LiN6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.10 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent W5+ atoms to form a mixture of distorted face, edge, and corner-sharing NLi3W3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–45°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent W5+ atoms to form a mixture of face, edge, and corner-sharing NLi3W3 octahedra.