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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 Tb2SO2 by Materials Project

Tb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Tb–S bond lengths are 2.90 Å. There are three shorter (2.29 Å) and one longer (2.31 Å) Tb–O bond lengths. S2- is bonded to six equivalent Tb3+ atoms to form distorted STb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent STb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent STb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent STb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2S2O by Materials Project

Tb2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.18 Å. There are two shorter (2.28 Å) and one longer (2.30 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Tb–S bond distances ranging from 2.77–2.96 Å. The Tb–O bond length is 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tb3+ atoms. O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(SO4)3 by Materials Project

Tb2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six SO4 tetrahedra. There are two shorter (2.25 Å) and four longer (2.27 Å) Tb–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–34°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2S3O20 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↗