Materials Data on Gd3InO6 by Materials Project
Gd3InO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two InO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two InO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Gd–O bond distances ranging from 2.27–2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.24 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids.