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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaTi18Mn3O38 by Materials Project

BaTi18Mn3O38 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and faces with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are six shorter (2.85 Å) and six longer (2.90 Å) Ba–O bond lengths. There are three inequivalent Ti+3.78+ sites. In the first Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a cornercorner with one MnO6 octahedra, corners with three equivalent TiO6 octahedra, corners with two equivalent MnO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, edges with three equivalent TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the third Ti+3.78+ site, Ti+3.78+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Mn–O bond lengths are 2.23 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.03 Å) and one longer (2.09 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti+3.78+ and one Mn2+ atom to form distorted corner-sharing OTi3Mn tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti+3.78+ atoms. In the third O2- site, O2- is bonded to three Ti+3.78+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Mn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.78+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiMnO6 by Materials Project

Ba2TiMnO6 is (Cubic) Perovskite-derived structured and 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 nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.81–2.99 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, faces with three equivalent TiO6 octahedra, and faces with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.89–3.02 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.95 Å) and three longer (2.03 Å) Ti–O bond length. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent TiO6 octahedra. All Mn–O bond lengths are 1.93 Å. In the second Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗