Materials Data on KCoF4 by Materials Project

Abstract

KCoF4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.93–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.85 Å. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.82–2.05 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Co3+ atom.