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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2PrBiO6 by Materials Project

Ba2PrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are four shorter (2.35 Å) and two longer (2.36 Å) Pr–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are four shorter (2.14 Å) and two longer (2.15 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pr3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr3BiO12 by Materials Project

Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. There are three inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Pr–O bond distances ranging from 2.29–2.41 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are four shorter (2.32 Å) and two longer (2.45 Å) Pr–O bond lengths. In the third Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. All Pr–O bond lengths are 2.34 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr+3.67+, and one Bi5+ atom. In the second O2- site, O2- is bonded to two Ba2+ and two Pr+3.67+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.67+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pr+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.67+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗