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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Ti2PtO10 by Materials Project

Ba4Ti2PtO10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.45 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.80–2.38 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–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 equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted edge and corner-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ti5PtO18 by Materials Project

Ba6Ti5PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six 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, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.90–2.95 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 TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.84–3.08 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 PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.90–2.94 Å. In the fourth 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 TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ba–O bond distances ranging from 2.80–3.06 Å. In the fifth 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, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.98 Å. In the sixth 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 three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are nine shorter (2.90 Å) and three longer (3.01 Å) Ba–O bond lengths. There are five 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 PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (1.90 Å) and three longer (2.11 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 six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are three shorter (1.92 Å) and three longer (2.11 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. In the fourth 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, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.92 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (1.89 Å) and three longer (2.13 Å) Ti–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.01 Å) and three longer (2.09 Å) Pt–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 6–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ti3PtO12 by Materials Project

Ba4Ti3PtO12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve 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, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (2.90 Å) and three longer (2.98 Å) Ba–O bond lengths. 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 TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.90–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the ninth 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 three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are nine shorter (2.90 Å) and three longer (2.97 Å) Ba–O bond lengths. In the tenth 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 three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.97 Å. In the eleventh 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 three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. In the twelfth 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, and faces with eight TiO6 octahedra. There are nine shorter (2.90 Å) and three longer (2.94 Å) Ba–O bond lengths. There are nine 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, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.95 Å) and three longer (2.05 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 BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–O bond lengths. In the third 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, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.97 Å) and three longer (2.02 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 three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ti–O bond lengths. In the fifth 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, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PtO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (2.02 Å) Ti–O bond length. In the seventh 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 PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.98 Å) and three longer (2.04 Å) Ti–O bond lengths. There are three inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.07 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.02 Å) and three longer (2.07 Å) Pt–O bond lengths. In the third Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.04 Å) and three longer (2.05 Å) Pt–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the tenth O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗