Materials Data on CsCrCl3 by Materials Project

Abstract

CsCrCl3 crystallizes in the hexagonal P6_3/mmc 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 octahedral tilt angles are 15°. There are six shorter (3.70 Å) and six longer (3.84 Å) Cs–Cl bond lengths. 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.