Materials Data on CsSbC6Cl5 by Materials Project

Abstract

CsSbCl5(C)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two benzene molecules and one CsSbCl5 sheet oriented in the (0, 0, 1) direction. In the CsSbCl5 sheet, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent SbCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.71–3.77 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share faces with four equivalent CsCl12 cuboctahedra. There are four shorter (2.44 Å) and one longer (2.50 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom.