Materials Data on SrTcN3 by Materials Project

Abstract

SrTcN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.66–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent TcN4 tetrahedra and edges with two equivalent SrN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.53–2.65 Å. Tc7+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent SrN6 octahedra and corners with two equivalent TcN4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of Tc–N bond distances ranging from 1.73–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Tc7+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and one Tc7+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and one Tc7+ atom.