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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm3ReO7 by Materials Project

Sm3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–O bond distances ranging from 2.28–2.59 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.72 Å) Sm–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ReO5 by Materials Project

Sm2ReO5 crystallizes in the tetragonal P4/n 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 2.31–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Re4+ atom. In the third O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OSm3Re tetrahedra and edges with two equivalent OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with four equivalent OSm3Re tetrahedra and edges with six OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Re2O9 by Materials Project

Sm3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.06 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.92–1.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Re+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3ReO8 by Materials Project

Sm3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.67 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.83–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmRe3O16 by Materials Project

(Sm(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Sm(ReO5)3 framework. In the Sm(ReO5)3 framework, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Sm atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(ReO5)3 by Materials Project

Sm(ReO5)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.54 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Sm atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Sm atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Sm atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom.

36 MATERIALS SCIENCE↗