Materials Data on Si2SbC7Cl2 by Materials Project

Abstract

Si2C7SbCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+0.57- and one Cl1- atom. There are a spread of Si–C bond distances ranging from 1.82–1.86 Å. The Si–Cl bond length is 2.09 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+0.57- and one Cl1- atom. There is one shorter (1.80 Å) and two longer (1.90 Å) Si–C bond length. The Si–Cl bond length is 2.10 Å. There are seven inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.57- atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) C–C bond length. In the second C+0.57- site, C+0.57- is bonded in a 3-coordinate geometry to two C+0.57- and one Sb2- atom. The C–C bond length is 1.41 Å. The C–Sb bond length is 2.34 Å. In the third C+0.57- site, C+0.57- is bonded in a trigonal non-coplanar geometry to two Si4+ and one Sb2- atom. The C–Sb bond length is 2.11 Å. In the fourth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to two C+0.57- and one Sb2- atom. Both C–C bond lengths are 1.40 Å. The C–Sb bond length is 2.20 Å. In the fifth C+0.57- site, C+0.57- is bonded in a 3-coordinate geometry to one Si4+ and two C+0.57- atoms. The C–C bond length is 1.43 Å. In the sixth C+0.57- site, C+0.57- is bonded in a 1-coordinate geometry to one Si4+ and two C+0.57- atoms. In the seventh C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.57- atoms. Sb2- is bonded in a trigonal non-coplanar geometry to three C+0.57- atoms. 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.