Materials Data on KCrF3 by Materials Project

Abstract

KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Ibam 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 equivalent CrF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.07 Å. 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 0–6°. There are a spread of Cr–F bond distances ranging from 2.02–2.31 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.