Materials Data on CrOF3 by Materials Project

Abstract

CrOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Cr5+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cr–O bond length is 1.56 Å. There are a spread of Cr–F bond distances ranging from 1.77–2.42 Å. O2- is bonded in a single-bond geometry to one Cr5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.