Materials Data on SiCCl3 by Materials Project

Abstract

SiCCl3 is beta Polonium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two SiCCl3 clusters. there are two inequivalent Si sites. In the first Si site, Si is bonded to one C and three Cl atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.89 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si site, Si is bonded in a tetrahedral geometry to one C and three Cl atoms. The Si–C bond length is 1.90 Å. All Si–Cl bond lengths are 2.04 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two equivalent Si and one C atom. The C–C bond length is 1.31 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to one Si and two C atoms. There is one shorter (1.33 Å) and one longer (1.49 Å) C–C bond length. In the third C site, C is bonded in a linear geometry to two C atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Si atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Si atom.