Materials Data on K2Cr2O5 by Materials Project

Abstract

K2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.28 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.77–2.57 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.77–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Cr4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Cr4+ atoms.