Materials Data on Gd2TiO5 by Materials Project

Abstract

Gd2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six GdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Gd–O bond distances ranging from 2.33–2.36 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with four GdO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Gd–O bond distances ranging from 2.23–2.40 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight GdO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.84–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra and edges with three OGd3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OGd3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OGd3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ti4+ atom.