Materials Data on Cs4FeSbCl12 by Materials Project

Abstract

Cs4FeSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent FeCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.68–3.78 Å. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.55 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Sb5+ atom to form distorted corner-sharing ClCs4Sb square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Fe3+ atom.