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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTi4Mn3O12 by Materials Project

LaTi4Mn3O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.68 Å. Ti+3.75+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. All Ti–O bond lengths are 1.99 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.15 Å. O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Ti+3.75+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TiMnO6 by Materials Project

La2TiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All Mn–O bond lengths are 2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Mn2+ atom to form distorted corner-sharing OLa2TiMn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗