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DOE OSTI2020

Materials Data on Ba2LaNbO6 by Materials Project

Ba2LaNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–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 La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3LaNb3O12 by Materials Project

Ba3LaNb3O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.99 Å) La–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.24 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.95 Å) and three longer (2.15 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (1.98 Å) and three longer (2.09 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2LaNb5O15 by Materials Project

Ba2LaNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.29 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.74 Å) La–O bond lengths. There are two inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the second Nb+4.60+ site, Nb+4.60+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.60+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one La3+, and two equivalent Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Nb+4.60+ atoms.

36 MATERIALS SCIENCE↗