Materials Data on YbAlO3 by Materials Project

Abstract

YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.30 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent YbO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.79 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Yb3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.