Materials Data on BaTiO3 by Materials Project

Abstract

BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.