Materials Data on YWN3 by Materials Project

Abstract

YWN3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.69 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to two equivalent Y3+ and two equivalent W6+ atoms to form distorted corner-sharing NY2W2 trigonal pyramids.