Materials Data on Gd2O3 by Materials Project

Abstract

Gd2O3 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Gd–O bond lengths are 2.34 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.30–2.40 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd4 trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted corner and edge-sharing OGd4 trigonal pyramids.