Materials Data on SiBH6C2NCl2 by Materials Project

Abstract

BSiC2NH6Cl2 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six ac1nrspj 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 two C4- and two Cl1- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Si–C bond length. There are one shorter (2.08 Å) and one longer (2.09 Å) Si–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one B3+, one Si4+, and two H1+ atoms to form corner-sharing CSiBH2 tetrahedra. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All 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 six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two 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.