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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiMnO3 by Materials Project

MnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are three shorter (2.14 Å) and three longer (2.30 Å) Mn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnO3 by Materials Project

MnTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.87 Å) and three longer (2.18 Å) Ti–O bond lengths. Mn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.15 Å) and three longer (2.28 Å) Mn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnO3 by Materials Project

MnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.17 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent OTi2Mn2 tetrahedra, corners with two equivalent OTi3Mn trigonal pyramids, edges with two equivalent OTi2Mn2 tetrahedra, and edges with two equivalent OTi3Mn trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Mn2+ atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent OTi2Mn2 tetrahedra, corners with four equivalent OTi3Mn trigonal pyramids, an edgeedge with one OTi2Mn2 tetrahedra, and edges with two equivalent OTi3Mn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMn3O8 by Materials Project

TiMn3O8 is trigonal omega-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share edges with six equivalent MnO6 octahedra. All Ti–O bond lengths are 1.99 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. 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 3-coordinate geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMn2O6 by Materials Project

TiMn2O6 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiMn2O6 sheet oriented in the (2, 0, -1) direction. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.97 Å) and two longer (1.99 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent MnO6 octahedra. There is one shorter (1.94 Å) and five 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 trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2MnO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗