Materials Data on CrO2 by Materials Project

Abstract

CrO2 is Hydrophilite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms.