Materials Data on CaLa2CrO6 by Materials Project

Abstract

CaLa2CrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Ca–O bond lengths are 2.28 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.38 Å) and three longer (2.71 Å) La–O bond lengths. Cr4+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Cr–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one Cr4+ atom.