Materials Data on MgB9N by Materials Project

Abstract

MgNB9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded in a 3-coordinate geometry to nine equivalent B+0.33- atoms. There are three shorter (2.53 Å) and six longer (2.81 Å) Mg–B bond lengths. There are three inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three equivalent Mg2+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a single-bond geometry to three equivalent B+0.33- and one N1+ atom. All B–B bond lengths are 1.80 Å. The B–N bond length is 1.53 Å. In the third B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to six B+0.33- atoms. Both B–B bond lengths are 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to three equivalent B+0.33- atoms.