Materials Data on CsCrF4 by Materials Project

Abstract

CsCrF4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.20–3.34 Å. Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Cr–F bond distances ranging from 1.89–1.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cr3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms.