Materials Data on Ba(ReN2)2 by Materials Project

Abstract

Ba(ReN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with twelve equivalent ReN4 tetrahedra. All Ba–N bond lengths are 3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.07 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN6 octahedra and corners with four equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Re–N bond distances ranging from 1.81–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Re5+ atoms.