Materials Data on La2NbCrO6 by Materials Project

Abstract

La2NbCrO6 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 (2.47 Å) and four longer (2.88 Å) La–O bond lengths. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. All Nb–O bond lengths are 2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are two shorter (2.00 Å) and four longer (2.21 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Nb3+, and one Cr3+ atom. In the second O2- site, O2- is bonded to two equivalent La3+, one Nb3+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OLa2NbCr tetrahedra.