Materials Data on Si2BPH29C9N by Materials Project

Abstract

(Si(CH3)3)2BC3PNH11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight trimethylsilyl radical molecules and four BC3PNH11 clusters. In each BC3PNH11 cluster, B3- is bonded to one P5+, one N3-, and two equivalent H1+ atoms to form distorted BPH2N tetrahedra that share corners with three CH3N tetrahedra. The B–P bond length is 2.01 Å. The B–N bond length is 1.66 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BPH2N tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded in a single-bond geometry to one B3- atom. N3- is bonded in a tetrahedral geometry to one B3- and three C4- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.