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DOE OSTI2020

Materials Data on BaSr7Ti5Mn3O24 by Materials Project

BaSr7Ti5Mn3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 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 two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. 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 BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and three longer (1.98 Å) Ti–O bond length. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Ti7MnO24 by Materials Project

Ba2Sr6Ti7MnO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.85 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.83 Å. 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 two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (1.97 Å) and one longer (2.05 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 six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti7MnO24 by Materials Project

BaSr7Ti7MnO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.85 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (1.96 Å) Mn–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti7MnO24 by Materials Project

Ba3Sr5Ti7MnO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm 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 four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.88 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.88 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.84 Å. 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 two equivalent MnO6 octahedra, corners with four TiO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. 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 BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Ti4+, and one Mn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Ti6Mn2O24 by Materials Project

BaSr7Ti6Mn2O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 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 two equivalent MnO6 octahedra, corners with four TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Mn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti7MnO20 by Materials Project

Ba3Sr5Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the second 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 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth 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 2.77–3.17 Å. In the fifth 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 2.71–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the eighth 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 2.76–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the tenth 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 2.78–3.11 Å. In the eleventh 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 2.77–3.14 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.20 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.16 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.10 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.23 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.61 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 trigonal pyramid, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.27 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.46 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.18 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.33 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ti–O bond distances ranging from 1.83–1.89 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.85–1.97 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.94 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the twenty-fifth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt a

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