Materials Data on SiBHC3NCl2 by Materials Project

Abstract

BSiC3NHCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSiC3NHCl2 ribbons oriented in the (0, 0, 1) direction. B3+ is bonded to two equivalent N3- and two Cl1- atoms to form edge-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. There is one shorter (1.79 Å) and one longer (1.88 Å) B–Cl bond length. Si4+ is bonded in a 1-coordinate geometry to three C1- and one N3- atom. There is two shorter (1.91 Å) and one longer (1.97 Å) Si–C bond length. The Si–N bond length is 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.33 Å) and one longer (1.42 Å) C–C bond length. In the second C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.29 Å. In the third C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. N3- is bonded to two equivalent B3+, one Si4+, and one H1+ atom to form distorted edge-sharing NSiB2H tetrahedra. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.