Materials Data on Sr2ReN3 by Materials Project

Abstract

Sr2ReN3 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 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven N3- atoms to form distorted SrN7 pentagonal bipyramids that share corners with four equivalent SrN7 pentagonal bipyramids, a cornercorner with one ReN4 tetrahedra, edges with three equivalent SrN7 pentagonal bipyramids, and edges with four equivalent ReN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.79 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one SrN7 pentagonal bipyramid, corners with two equivalent ReN4 tetrahedra, and edges with four equivalent SrN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.87–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with four equivalent NSr5Re octahedra and edges with seven NSr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with six equivalent NSr5Re octahedra, edges with three equivalent NSr4Re2 octahedra, and faces with two equivalent NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 36–60°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Re5+ atom. In the fourth N3- site, N3- is bonded to five Sr2+ and one Re5+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 18–64°.