Materials Data on BaTiO3 by Materials Project

Abstract

BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction and one TiO2 sheet oriented in the (0, 0, 1) direction. In the BaO sheet, Ba2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are three shorter (2.66 Å) and one longer (2.67 Å) Ba–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent Ba2+ atoms. In the TiO2 sheet, Ti4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.76 Å) and two longer (2.02 Å) Ti–O bond length. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.