Materials Data on CsCrCl3 by Materials Project

Abstract

CsCrCl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.60 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.78 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms.