Materials Data on Ca3Ti3Cr2O12 by Materials Project

Abstract

Ca3Ti3Cr2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.59 Å) Ca–O bond lengths. Ti4+ is bonded to four equivalent O2- atoms to form TiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.84 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent TiO4 tetrahedra. All Cr–O bond lengths are 2.03 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Cr3+ atom.