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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd2SO2 by Materials Project

Gd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Gd–S bond lengths are 2.92 Å. There are three shorter (2.31 Å) and one longer (2.34 Å) Gd–O bond lengths. S2- is bonded to six equivalent Gd3+ atoms to form distorted SGd6 octahedra that share corners with twelve equivalent OGd4 tetrahedra, edges with six equivalent SGd6 octahedra, and edges with six equivalent OGd4 tetrahedra. O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with six equivalent SGd6 octahedra, corners with six equivalent OGd4 tetrahedra, edges with three equivalent SGd6 octahedra, and edges with three equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2S3O20 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 OSTI2019

Materials Data on Gd(SO4)3 by Materials Project

Gd(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Gd(SO4)3 sheets oriented in the (0, 0, 1) direction. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a linear geometry to one Gd and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom.

36 MATERIALS SCIENCE↗