Materials Data on B24N4O by Materials Project

Abstract

(B)10NB3B7N2B4NO crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of forty boron molecules, four triborylamine molecules, four B4NO clusters, and four B7N2 clusters. In each B4NO cluster, there are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a bent 120 degrees geometry to one N+2.50- and one O2- atom. The B–N bond length is 1.48 Å. The B–O bond length is 1.41 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.50 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.48 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.49 Å. N+2.50- is bonded in a trigonal planar geometry to three B+0.50+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two B+0.50+ atoms. In each B7N2 cluster, there are seven inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.55 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a water-like geometry to two N+2.50- atoms. There is one shorter (1.54 Å) and one longer (1.57 Å) B–N bond length. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.53 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.63 Å. In the seventh B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.65 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form corner-sharing NB4 tetrahedra. In the second N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form distorted corner-sharing NB4 tetrahedra.