Materials Data on KCrF3 by Materials Project

Abstract

KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight CrF6 octahedra. There are a spread of K–F bond distances ranging from 2.97–3.09 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–F bond distances ranging from 2.03–2.34 Å. In the second Cr2+ site, Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cr–F bond distances ranging from 2.00–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cr2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cr2+ atoms.