Materials Data on Ba8Sr(BN2)6 by Materials Project
Ba8Sr(BN2)6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and a faceface with one SrN6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are three shorter (2.81 Å) and three longer (3.04 Å) Ba–N bond lengths. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Sr–N bond lengths are 2.67 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Sr2+, and one B3+ atom.