Materials Data on BaTeO3 by Materials Project

Abstract

BaTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.32 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ atom.