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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2Mn(SeO)2 by Materials Project

(CeO)2MnSe2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CeO sheet oriented in the (0, 0, 1) direction and one MnSe2 sheet oriented in the (0, 0, 1) direction. In the CeO sheet, Ce3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the MnSe2 sheet, Mn2+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.61 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4MnSe6O 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 Ce2Mn2Se2O3 by Materials Project

Ce2Mn2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.36 Å. All Ce–O bond lengths are 2.38 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.83 Å. Both Mn–O bond lengths are 2.08 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Ce3+, four equivalent Mn2+, and four equivalent O2- atoms. All Se–O bond lengths are 3.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ and four equivalent Se2- atoms to form a mixture of distorted edge and face-sharing OCe4Se4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗