Materials Data on Cs3Fe2Cl9 by Materials Project

Abstract

Cs3Fe2Cl9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five equivalent FeCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.65–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.63 Å) and six longer (3.68 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent FeCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.29 Å) and three longer (2.70 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted face and corner-sharing ClCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.