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DOE OSTI2020

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.

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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.

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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.

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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.

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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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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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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.

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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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Materials Data on Sm(FeO2)2 by Materials Project

Sm(FeO2)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent SmO6 octahedra. There are three shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form distorted OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.

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Materials Data on Sm(CuO2)2 by Materials Project

Sm(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Sm–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Sm3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OSm2Cu2 tetrahedra.

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Materials Data on Sm(CrB3)2 by Materials Project

Sm(CrB3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm2+ is bonded in a 12-coordinate geometry to sixteen B1- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.96 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.12–2.22 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a 6-coordinate geometry to three equivalent Sm2+, three equivalent Cr2+, and three B1- atoms. There is one shorter (1.76 Å) and two longer (1.79 Å) B–B bond length. In the second B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Sm2+, four equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.84 Å.

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Materials Data on Sm(Ni2B)6 by Materials Project

Sm(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sm2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.28 Å. There are seven inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.18 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms.

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Materials Data on Sm(NiSb)2 by Materials Project

Sm(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.34 Å) and four longer (3.44 Å) Sm–Sb bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.51 Å) and four longer (2.55 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni2+ atoms.

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Materials Data on Sm(NiAs)2 by Materials Project

Sm(NiAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Sm–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, 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 2.42 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.35 Å) and four longer (2.39 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm(NiB)2 by Materials Project

Sm(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm2+ is bonded in a 2-coordinate geometry to six equivalent B3- atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.90 Å. Ni2+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Sm2+, four equivalent Ni2+, and one B3- atom. The B–B bond length is 1.74 Å.

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Materials Data on Sm(CuTe)3 by Materials Project

Sm(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Te2- atoms to form SmTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent SmTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Sm–Te bond lengths are 3.12 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SmTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Cu–Te bond distances ranging from 2.61–2.67 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Sm3+ and four equivalent Cu1+ atoms.

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