Materials Data on ScBiO3 by Materials Project

Abstract

BiScO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with nine equivalent BiO6 pentagonal pyramids, edges with three equivalent ScO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.21 Å) Sc–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with nine equivalent ScO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are three shorter (2.37 Å) and three longer (2.43 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Sc3+ and two equivalent Bi3+ atoms.