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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2Nb2ZnO9 by Materials Project

Nb2Mn2ZnO9 is zeta iron carbide-derived structured and crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are three shorter (1.98 Å) and three longer (2.08 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six MnO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (1.99 Å) and three longer (2.07 Å) Nb–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Mn–O bond lengths are 2.19 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zn–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNb2ZnO8 by Materials Project

Nb2MnZnO8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 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 four equivalent NbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Nb2ZnO9 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 MnNb2Zn2O8 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 Mn2Nb4Zn3O16 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↗