Materials Data on Sr3(BN2)2 by Materials Project
Sr3(BN2)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge, corner, and face-sharing SrN6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are three shorter (2.66 Å) and three longer (2.90 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to six equivalent N3- atoms to form face-sharing SrN6 octahedra. All Sr–N bond lengths are 2.50 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 1.34 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 Sr2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one B3+ atom.