Materials Data on Si3CCl8 by Materials Project

Abstract

Si3CCl8 is Iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Si3CCl8 cluster. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.93 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to two equivalent C4- and two Cl1- atoms to form SiC2Cl2 tetrahedra that share corners with four SiCCl3 tetrahedra and an edgeedge with one SiC2Cl2 tetrahedra. Both Si–C bond lengths are 1.94 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.93 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. C4- is bonded to four Si4+ atoms to form edge-sharing CSi4 tetrahedra. There are eight 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.