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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Bi2TeO9 by Materials Project

Ba3Bi2TeO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are three shorter (2.22 Å) and three longer (2.50 Å) Bi–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Te–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Bi2(TeO6)3 by Materials Project

Ba6Bi2(TeO6)3 crystallizes in the orthorhombic Immm 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 two equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.24 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent BiO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.26 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.30–2.33 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is two shorter (1.91 Å) and four longer (1.99 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent BiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗