Materials Data on Ba2TiO4 by Materials Project

Abstract

Ba2TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.32 Å. Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.