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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2TaBiO6 by Materials Project

Ba2BiTaO6 is Krennerite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Ta–O bond lengths are 2.01 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Bi–O bond lengths are 2.36 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TaBiO6 by Materials Project

Ba2BiTaO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TaBiO6 by Materials Project

Ba2BiTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent TaO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 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 Bi–O bond lengths are 2.34 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗