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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Ta2NiO9 by Materials Project

Ba3NiTa2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with five equivalent TaO6 octahedra. There are nine shorter (2.91 Å) and three longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NiO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.90 Å) and six longer (2.91 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.10 Å) Ta–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ni–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ta10NiO30 by Materials Project

Ba4Ta10NiO30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.25 Å. In the fourth 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 2.73–2.87 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–35°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.11 Å. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.14 Å) and four longer (2.25 Å) Ni–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ta5+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗