Materials Data on Yb2Al2O5 by Materials Project

Abstract

Yb2Al2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.39 Å. In the second Yb2+ site, Yb2+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share corners with four equivalent YbO12 cuboctahedra, faces with four equivalent YbO12 cuboctahedra, and faces with eight equivalent AlO5 square pyramids. There are four shorter (2.60 Å) and eight longer (2.78 Å) Yb–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with five equivalent AlO5 square pyramids and faces with four equivalent YbO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.86 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Yb2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Yb2+ and two equivalent Al3+ atoms.