Materials Data on BaTiO3 by Materials Project

Abstract

BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two BaTiO3 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (3.07 Å) Ba–O bond lengths. Ti4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.82 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.