Materials Data on SrReN3 by Materials Project

Abstract

SrReN3 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 2.65–3.30 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent SrN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.53–2.66 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent SrN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Re–N bond distances ranging from 1.75–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Re7+ atoms.