Materials Data on Yb2O3 by Materials Project

Abstract

Yb2O3 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (2.30 Å) and three longer (2.31 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Yb–O bond distances ranging from 2.28–2.34 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Yb–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 tetrahedra.