Materials Data on Tb2Ti2O7 by Materials Project

Abstract

Tb2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with six equivalent TbO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Tb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ti4+ atoms.