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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm2SeO2 by Materials Project

Sm2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Sm–Se bond lengths are 3.05 Å. There are one shorter (2.35 Å) and three longer (2.36 Å) Sm–O bond lengths. Se2- is bonded to six equivalent Sm3+ atoms to form distorted SeSm6 octahedra that share corners with twelve equivalent OSm4 tetrahedra, edges with six equivalent SeSm6 octahedra, and edges with six equivalent OSm4 tetrahedra. O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with six equivalent SeSm6 octahedra, corners with six equivalent OSm4 tetrahedra, edges with three equivalent SeSm6 octahedra, and edges with three equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Se3O4 by Materials Project

Sm4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Sm–Se bond lengths are 3.13 Å. There are a spread of Sm–O bond distances ranging from 2.33–2.37 Å. In the second Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Sm–Se bond lengths are 3.15 Å. There are two shorter (2.33 Å) and two longer (2.35 Å) Sm–O bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Sm–Se bond lengths are 3.13 Å. There are two shorter (2.27 Å) and two longer (2.33 Å) Sm–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two equivalent Sm2+ and two equivalent Se atoms. Both Se–Se bond lengths are 3.01 Å. In the second Se site, Se is bonded in a 6-coordinate geometry to four Sm2+ and two Se atoms. The Se–Se bond length is 2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(SeO3)3 by Materials Project

Sm2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.76 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 2.35–2.59 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Se5O13 by Materials Project

Sm2Se5O13 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sm2Se5O13 sheet oriented in the (1, 0, 0) direction. there are two 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 2.36–2.64 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 2.35–2.70 Å. There are five inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Se4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Se2O by Materials Project

Sm2Se2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.09–3.25 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to five Se2- and one O2- atom to form a mixture of distorted edge and corner-sharing SmSe5O octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sm–Se bond distances ranging from 2.88–3.01 Å. The Sm–O bond length is 2.30 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Se2O by Materials Project

Sm2Se2O 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 in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Sm–Se bond distances ranging from 2.89–3.08 Å. The Sm–O bond length is 2.34 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to three Se2- and three equivalent O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.12 Å. There are one shorter (2.34 Å) and two longer (2.39 Å) Sm–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Se3O20 by Materials Project

Sm2Se3O20 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sm2Se3O20 sheets oriented in the (0, 1, 0) direction. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Sm atom. In the fifth O site, O is bonded in a single-bond geometry to one Sm atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sm atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se 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 bent 120 degrees geometry to one Sm and one Se atom.

36 MATERIALS SCIENCE↗