Materials Data on MgB2H4C8(N4O)2 by Materials Project

Abstract

MgC4H4(N2O)2(B)2(CN)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight boron molecules, sixteen hydrogen cyanide molecules, and four MgC4H4(N2O)2 clusters. In each MgC4H4(N2O)2 cluster, Mg2+ is bonded in an octahedral geometry to four equivalent N3- and two equivalent O2- atoms. All Mg–N bond lengths are 2.18 Å. Both Mg–O bond lengths are 2.06 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Mg2+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms.