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DOE OSTI2020

Materials Data on BaTbO3 by Materials Project

BaTbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. All Tb–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTbO3 by Materials Project

BaTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent TbO6 octahedra. All Ba–O bond lengths are 3.15 Å. Tb4+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.23 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTbO3 by Materials Project

BaTbO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.11 Å) Ba–O bond lengths. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.24 Å) and four longer (2.26 Å) Tb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTbO3 by Materials Project

BaTbO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (3.15 Å) Ba–O bond lengths. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Tb–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTbO3 by Materials Project

BaTbO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are four shorter (2.26 Å) and two longer (2.28 Å) Tb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗