Materials Data on YTcN3 by Materials Project

Abstract

YTcN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent TcN4 tetrahedra, edges with two equivalent YN6 octahedra, and edges with three equivalent YN6 pentagonal pyramids. There are a spread of Y–N bond distances ranging from 2.29–2.48 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent TcN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent TcN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.37–2.46 Å. Tc6+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with two equivalent YN6 pentagonal pyramids, corners with two equivalent TcN4 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Tc–N bond distances ranging from 1.79–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Y3+ and one Tc6+ atom to form a mixture of distorted edge and corner-sharing NY3Tc tetrahedra. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to two Y3+ and one Tc6+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Tc6+ atoms.