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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3NaBiO6 by Materials Project

NaBa3BiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.53 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. O2- is bonded to one Na1+, four equivalent Ba2+, and one Bi5+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4NaBi octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na(BiO4)3 by Materials Project

NaBa4(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 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 Na–O bond lengths are 2.31 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.08 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗