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DOE OSTI2020

Materials Data on Sm(PRu)2 by Materials Project

Sm(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Sm–P bond lengths are 3.14 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.36 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ru2+, and one P3- atom. The P–P bond length is 2.51 Å.

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DOE OSTI2020

Materials Data on Sm(SiAu)2 by Materials Project

Sm(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Sm–Au bond lengths are 3.36 Å. Au1- is bonded to four equivalent Sm2+ and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing AuSm4Si4 tetrahedra. All Au–Si bond lengths are 2.58 Å. Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.33 Å.

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Materials Data on Sm(Ni2P)2 by Materials Project

SmNi4P2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.89–2.94 Å. In the second Sm2+ site, Sm2+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent NiP4 tetrahedra, edges with two equivalent SmP6 octahedra, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.86 Å) and four longer (2.91 Å) Sm–P bond lengths. There are six inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.27 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) Ni–P bond lengths. In the third Ni1+ site, Ni1+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Ni–P bond lengths are 2.30 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent SmP6 octahedra, corners with three NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Ni–P bond distances ranging from 2.22–2.38 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three NiP4 tetrahedra, edges with two equivalent SmP6 octahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.48 Å. In the sixth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.38 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Sm2+ and six Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni1+ atoms.

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DOE OSTI2020

Materials Data on Sm(DyS2)2 by Materials Project

Sm(DyS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Dy3+ is bonded to eight equivalent S2- atoms to form distorted DyS8 hexagonal bipyramids that share corners with four equivalent DyS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent DyS8 hexagonal bipyramids, faces with four equivalent DyS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.77–3.01 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent DyS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent DyS8 hexagonal bipyramids. There are four shorter (2.83 Å) and four longer (3.00 Å) Sm–S bond lengths. S2- is bonded to four equivalent Dy3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SbTe2)2 by Materials Project

Sm(SbTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.20 Å) and four longer (3.50 Å) Sm–Te bond lengths. Sb3+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing SbTe6 pentagonal pyramids. There are a spread of Sb–Te bond distances ranging from 3.02–3.29 Å. Te2- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three equivalent Sb3+ atoms.

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Materials Data on Sm(BiTe2)2 by Materials Project

Sm(BiTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Te2- atoms to form distorted edge-sharing SmTe8 hexagonal bipyramids. There are four shorter (3.19 Å) and four longer (3.47 Å) Sm–Te bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.17–3.30 Å. Te2- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three equivalent Bi3+ atoms.

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Materials Data on Sm(SiRh)2 by Materials Project

Sm(RhSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.15 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

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Materials Data on Sm(SiNi)2 by Materials Project

Sm(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.10 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

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Materials Data on Sm(IO3)3 by Materials Project

Sm(IO3)3 crystallizes in the monoclinic P2_1/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 2.34–2.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

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Materials Data on Sm(SiAg)2 by Materials Project

Sm(AgSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to eight equivalent Si4- atoms to form SmSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent SmSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent SmSi8 hexagonal bipyramids. All Sm–Si bond lengths are 3.20 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent SmSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent SmSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(NiAs)2 by Materials Project

Sm(NiAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Sm–As bond lengths are 3.16 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.36 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one As3- atom. The As–As bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(CrSi)2 by Materials Project

Sm(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.04 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.55 Å.

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Materials Data on Sm(NiSb)2 by Materials Project

Sm(NiSb)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Sm–Sb bond lengths are 3.39 Å. Ni2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.49 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one Sb3- atom. The Sb–Sb bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(C2N3)3 by Materials Project

Sm(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to nine N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–3.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Sm3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Sm3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Sm3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(AsPd)2 by Materials Project

Sm(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent As3- atoms to form SmAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent SmAs8 hexagonal bipyramids. All Sm–As bond lengths are 3.27 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent SmAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent SmAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.50 Å.

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DOE OSTI2020

Materials Data on Sm(HO)3 by Materials Project

Sm(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.49 Å) and six longer (2.50 Å) Sm–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to three equivalent Sm3+ and one H1+ atom.

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DOE OSTI2020

Materials Data on Sm(HO)3 by Materials Project

Sm(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.47–2.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Sm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Sm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Sm3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(GdS2)2 by Materials Project

Sm(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent GdS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent GdS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.83–3.02 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) Sm–S bond lengths. S2- is bonded to four equivalent Gd3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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