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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaTaO3 by Materials Project

BaTaO3 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 TaO6 octahedra. All Ba–O bond lengths are 2.92 Å. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTa4O14 by Materials Project

BaTa4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to eight O atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent TaO6 octahedra. There are six shorter (2.75 Å) and two longer (3.02 Å) Ba–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six equivalent O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ta–O bond lengths are 1.99 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗