Materials Data on BaReN3 by Materials Project

Abstract

BaReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.71–2.86 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent BaN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Re–N bond distances ranging from 1.76–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Re7+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Ba2+ and one Re7+ atom.