Materials Data on KCrCl3 by Materials Project

Abstract

KCrCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CrCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.47–3.58 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cr–Cl bond lengths are 2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.