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 seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent TbO7 hexagonal pyramids, edges with three equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent TbO7 hexagonal pyramids, edges with two equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, corners with three equivalent TbO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent TbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb3Ti tetrahedra and edges with four OTb4 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with six OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with four OTb2Ti2 tetrahedra.