Materials Data on Tb2TiO5 by Materials Project

Abstract

Tb2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Tb–O bond distances ranging from 2.31–2.36 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Tb–O bond distances ranging from 2.22–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra and edges with three OTb3Ti 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 Tb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTb3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom.