Materials Data on KCrF3 by Materials Project

Abstract

KCrF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm 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 four shorter (2.89 Å) and eight longer (3.08 Å) K–F bond lengths. 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 octahedral tilt angles are 0°. There are four shorter (2.05 Å) and two longer (2.30 Å) Cr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing FK4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.