Materials Data on SiBH3CNCl3 by Materials Project

Abstract

BSiCNH3Cl3 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six ac1nrspg molecules. B3+ is bonded in a trigonal planar geometry to one C4- and two equivalent N3- atoms. The B–C bond length is 1.59 Å. Both B–N bond lengths are 1.44 Å. Si4+ is bonded in a tetrahedral geometry to one C4- and three Cl1- atoms. The Si–C bond length is 1.85 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Si–Cl bond lengths. C4- is bonded in a tetrahedral geometry to one B3+, one Si4+, and two H1+ atoms. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.