Materials Data on Tb2Ti2O7 by Materials Project

Abstract

Tb2Ti2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with five equivalent TiO4 tetrahedra, edges with five equivalent TbO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.28–2.54 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with five equivalent TbO7 pentagonal bipyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.