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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSrMn2O6 by Materials Project

BaSrMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (2.83 Å) and six longer (2.95 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are six shorter (2.83 Å) and six longer (2.84 Å) Sr–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3Mn4O12 by Materials Project

BaSr3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.80 Å) and six longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. All Sr–O bond lengths are 2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six MnO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sr–O bond distances ranging from 2.80–2.95 Å. 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 three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, a faceface with one BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.93 Å) and three longer (1.95 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two Mn4+ atoms.

36 MATERIALS SCIENCE↗