Materials Data on PrAlO3 by Materials Project

Abstract

PrAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form distorted PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.44–2.96 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Pr3+ and two equivalent Al3+ atoms.