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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2WO6 by Materials Project

Sm2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.65 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sm–O bond distances ranging from 2.37–2.46 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent SmO7 hexagonal pyramids and edges with two equivalent SmO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Sm3+ and one W6+ atom to form distorted corner-sharing OSm3W tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(WO4)3 by Materials Project

Sm2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.15 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmWO5 by Materials Project

SmWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.53 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.11 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one W atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one W atom. In the fourth O site, O is bonded in a linear geometry to one Sm and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(WO4)3 by Materials Project

Sm2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.35 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.36 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 12–33°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 11–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sm3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2WO6 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 Sm2WO6 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↗