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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3MnN3 by Materials Project

Ba3MnN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.84–3.27 Å. Mn3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.73 Å. N3- is bonded in a distorted single-bond geometry to five equivalent Ba2+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnN2 by Materials Project

BaMnN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–2.96 Å. Mn4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.76–1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mn4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Mn3N8 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 Ba3Mn3N5 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↗