Materials Data on BaTbO3 by Materials Project

Abstract

BaTbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.68–3.26 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 2.68–3.27 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.27–2.31 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.25–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Tb4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Tb4+ atoms.