Materials Data on CaCr2O5 by Materials Project

Abstract

CaCr2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. Cr4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.72–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cr4+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr4+ atom.