Materials Data on YWN3 by Materials Project

Abstract

YWN3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Y3+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing YN6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–N bond distances ranging from 2.31–2.61 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Y3+ and one W6+ atom to form distorted NY3W tetrahedra that share corners with six equivalent NY3W tetrahedra, corners with two equivalent NYW3 trigonal pyramids, and edges with two equivalent NYW3 trigonal pyramids. In the second N3- site, N3- is bonded to one Y3+ and three equivalent W6+ atoms to form distorted NYW3 trigonal pyramids that share corners with two equivalent NY3W tetrahedra, corners with two equivalent NYW3 trigonal pyramids, edges with two equivalent NY3W tetrahedra, and edges with two equivalent NYW3 trigonal pyramids. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Y3+ and one W6+ atom.