Materials Data on CrO3 by Materials Project

Abstract

CrO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two CrO3 sheets oriented in the (0, 0, 1) direction. Cr6+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.