Materials Data on Yb2Co2O5 by Materials Project

Abstract

Yb2Co2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.40 Å. In the second Yb3+ site, Yb3+ 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 CoO5 square pyramids. There are four shorter (2.64 Å) and eight longer (2.83 Å) Yb–O bond lengths. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent YbO12 cuboctahedra. There is four shorter (1.88 Å) and one longer (1.89 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded to four equivalent Yb3+ and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing OYb4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.