Materials Data on EuTiO3 by Materials Project

Abstract

EuTiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu2+ is bonded to twelve O2- atoms to form distorted EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.59–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms.