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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3La3Ti4NbO18 by Materials Project

Ba3La3Ti4NbO18 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 nine BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ba–O bond distances ranging from 2.75–3.16 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All La–O bond lengths are 2.42 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.90 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.84 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.86 Å) and three longer (2.14 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There is three shorter (1.97 Å) and three longer (2.00 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, three La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4La2Ti3Nb2O18 by Materials Project

Ba4La2Ti3Nb2O18 crystallizes in the trigonal R-3m 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 three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.18 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is three shorter (1.95 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La3Ti3NbO15 by Materials Project

Ba2La3Ti3NbO15 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.37 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.91 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.74 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.83 Å) and three longer (2.21 Å) Ti–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.89 Å) and three longer (2.18 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one La3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaTiNb3O15 by Materials Project

LaBa4Nb3TiO15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 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 six BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.91 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 25°. There are a spread of Ba–O bond distances ranging from 2.80–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.92 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.98 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are three shorter (1.88 Å) and three longer (2.20 Å) Ti–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (1.99 Å) and three longer (2.09 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 2°. There are three shorter (1.94 Å) and three longer (2.16 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 three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.88 Å) and three longer (2.25 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La3Ti2Nb2O15 by Materials Project

Ba2La3Ti2Nb2O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.32 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.53 Å) and three longer (3.00 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.52 Å) and six longer (2.71 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ti–O bond lengths. Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, one Ti4+, and one Nb+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaTiNb3O15 by Materials Project

LaBa4Nb3TiO15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, a faceface with one LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ti–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 NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.88 Å) and three longer (2.25 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 BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.18 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 three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (1.99 Å) and three longer (2.08 Å) Nb–O bond lengths. 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 Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗