Materials Data on Cr3O5 by Materials Project

Abstract

Cr3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.79–2.05 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of distorted edge, corner, and face-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.90–2.07 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form a mixture of distorted corner and face-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+3.33+ atoms.