Materials Data on CsSbCl6 by Materials Project

Abstract

CsSbCl6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with two equivalent SbCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent SbCl6 octahedra, and faces with two equivalent SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.94 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share corners with two equivalent CsCl12 cuboctahedra, edges with two equivalent CsCl12 cuboctahedra, and faces with two equivalent CsCl12 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb5+ atom.