Materials Data on Cr5O12 by Materials Project

Abstract

Cr2(CrO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cr+4.80+ sites. In the first Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Cr–O bond lengths are 1.66 Å. In the second Cr+4.80+ site, Cr+4.80+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Cr+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms.