Materials Data on La2CrMoO6 by Materials Project

Abstract

La2MoCrO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.82 Å) La–O bond lengths. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are two shorter (2.10 Å) and four longer (2.14 Å) Mo–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are two shorter (1.98 Å) and four longer (2.02 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+, one Mo3+, and one Cr3+ atom to form distorted OLa4CrMo octahedra that share corners with six equivalent OLa4CrMo octahedra, corners with eight equivalent OLa2CrMo tetrahedra, edges with four equivalent OLa4CrMo octahedra, and edges with eight equivalent OLa2CrMo tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent La3+, one Mo3+, and one Cr3+ atom to form distorted OLa2CrMo tetrahedra that share corners with four equivalent OLa4CrMo octahedra, corners with ten equivalent OLa2CrMo tetrahedra, edges with four equivalent OLa4CrMo octahedra, and an edgeedge with one OLa2CrMo tetrahedra. The corner-sharing octahedral tilt angles are 66°.