Materials Data on LuBiO3 by Materials Project

Abstract

LuBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent LuO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are three shorter (2.18 Å) and three longer (2.28 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.34 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Lu3+ and two equivalent Bi3+ atoms.