Materials Data on CsCrCl3 by Materials Project

Abstract

CsCrCl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.92 Å. Cr2+ is bonded to six equivalent 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. All Cr–Cl bond lengths are 2.51 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.