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DOE OSTI2020

Materials Data on Mn3TeO6 by Materials Project

Mn3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with four equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Mn–O bond distances ranging from 2.14–2.42 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 pentagonal pyramids and edges with six equivalent MnO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 pentagonal pyramids and edges with six equivalent MnO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMn3Te tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMn3Te trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3TeO6 by Materials Project

Mn3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–43°. There are three shorter (2.14 Å) and three longer (2.33 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.38 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent MnO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are three shorter (2.13 Å) and three longer (2.34 Å) Mn–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–43°. There is three shorter (1.96 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn2+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Mn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMn3Te trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2TeO6 by Materials Project

Mn2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.94 Å) and two longer (2.03 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnTe2O5 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↗

DOE OSTI2020

Materials Data on MnTeO3 by Materials Project

MnTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are four shorter (2.23 Å) and two longer (2.33 Å) Mn–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.95 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗