Materials Data on AlVO3 by Materials Project

Abstract

AlVO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.01 Å) and three longer (2.11 Å) V–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.88 Å) and three longer (2.00 Å) Al–O bond length. O2- is bonded to two equivalent V3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2V2 trigonal pyramids.