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DOE OSTI2020

Materials Data on Sm2Sn5 by Materials Project

Sm2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SmSn12 cuboctahedra. There are a spread of Sm–Sn bond distances ranging from 3.28–3.40 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.25–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Sn atoms. There are four shorter (3.28 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Sm and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.

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Materials Data on Sm5(SiB4)2 by Materials Project

Sm5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 12-coordinate geometry to nine B+0.75- and three equivalent Si4- atoms. There are a spread of Sm–B bond distances ranging from 2.70–3.03 Å. There are one shorter (3.16 Å) and two longer (3.20 Å) Sm–Si bond lengths. In the second Sm+2.80+ site, Sm+2.80+ is bonded to two equivalent B+0.75- and four equivalent Si4- atoms to form corner-sharing SmSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Sm–B bond lengths are 2.88 Å. All Sm–Si bond lengths are 2.97 Å. There are three inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to four equivalent Sm+2.80+ and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to six equivalent Sm+2.80+ and three B+0.75- atoms. The B–B bond length is 1.89 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to five Sm+2.80+ and four equivalent B+0.75- atoms. Si4- is bonded in a 9-coordinate geometry to eight Sm+2.80+ and one Si4- atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3Pu by Materials Project

PuSm3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with six equivalent PuSm6Pu6 cuboctahedra, corners with six equivalent SmSm12 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with eighteen SmSm12 cuboctahedra, faces with six equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm9Pu3 cuboctahedra. There are four shorter (3.56 Å) and two longer (3.59 Å) Pu–Pu bond lengths. There are two shorter (3.52 Å) and four longer (3.53 Å) Pu–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sm atoms to form SmSm12 cuboctahedra that share corners with six equivalent PuSm6Pu6 cuboctahedra, corners with six equivalent SmSm12 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with eighteen SmSm12 cuboctahedra, and faces with eighteen SmSm12 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.56–3.71 Å. In the second Sm site, Sm is bonded to three equivalent Pu and nine Sm atoms to form SmSm9Pu3 cuboctahedra that share corners with eighteen equivalent SmSm9Pu3 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve SmSm12 cuboctahedra, faces with six equivalent PuSm6Pu6 cuboctahedra, and faces with fourteen SmSm12 cuboctahedra. There are four shorter (3.56 Å) and two longer (3.59 Å) Sm–Sm bond lengths.

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Materials Data on Sm2Si3Pd by Materials Project

Sm2PdSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Pd and ten Si atoms to form a mixture of face and edge-sharing SmSi10Pd2 cuboctahedra. Both Sm–Pd bond lengths are 3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.19 Å. In the second Sm site, Sm is bonded to four equivalent Pd and eight Si atoms to form a mixture of face and edge-sharing SmSi8Pd4 cuboctahedra. All Sm–Pd bond lengths are 3.19 Å. There are a spread of Sm–Si bond distances ranging from 3.10–3.18 Å. Pd is bonded in a 3-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Pd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to six Sm, two equivalent Pd, and one Si atom. In the third Si site, Si is bonded in a 1-coordinate geometry to six Sm, one Pd, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ge3Pt by Materials Project

Sm2PtGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Pt and ten Ge atoms to form a mixture of face and edge-sharing SmGe10Pt2 cuboctahedra. Both Sm–Pt bond lengths are 3.15 Å. There are a spread of Sm–Ge bond distances ranging from 3.21–3.27 Å. In the second Sm site, Sm is bonded to four equivalent Pt and eight Ge atoms to form a mixture of face and edge-sharing SmGe8Pt4 cuboctahedra. All Sm–Pt bond lengths are 3.26 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.24 Å. Pt is bonded in a 3-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Sm, two equivalent Pt, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Pt, and two equivalent Ge atoms.

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Materials Data on LiSmSn by Materials Project

LiSmSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Sm and four Sn atoms. There are a spread of Li–Sm bond distances ranging from 3.17–3.47 Å. There are a spread of Li–Sn bond distances ranging from 2.75–3.33 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Sm and four Sn atoms. There are three shorter (3.20 Å) and three longer (3.58 Å) Li–Sm bond lengths. There are three shorter (2.78 Å) and one longer (2.96 Å) Li–Sn bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.26–3.42 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.23 Å) and three longer (3.43 Å) Sm–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Sm atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ga3Co by Materials Project

Sm2CoGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Co and ten Ga atoms to form a mixture of distorted edge and face-sharing SmGa10Co2 cuboctahedra. Both Sm–Co bond lengths are 3.01 Å. There are a spread of Sm–Ga bond distances ranging from 3.11–3.39 Å. In the second Sm site, Sm is bonded to four equivalent Co and eight Ga atoms to form a mixture of edge and face-sharing SmGa8Co4 cuboctahedra. All Sm–Co bond lengths are 3.12 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.27 Å. Co is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.55 Å) and one longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Co, and one Ga atom. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm6TlFe13 by Materials Project

Sm6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.23 Å. The Sm–Tl bond length is 3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.27 Å. Both Sm–Tl bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.53 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm6Al43Mo4 by Materials Project

Sm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Mo, and fifteen Al atoms. The Sm–Sm bond length is 3.44 Å. The Sm–Mo bond length is 3.53 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.48 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Sm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Sm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.11 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Sm, one Mo, and six Al atoms.

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Materials Data on Sm2In3Cu by Materials Project

Sm2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Sm–Cu bond lengths are 3.07 Å. There are a spread of Sm–In bond distances ranging from 3.18–3.70 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Sm–Cu bond lengths are 3.46 Å. There are a spread of Sm–In bond distances ranging from 3.18–3.71 Å. Cu is bonded in a 10-coordinate geometry to six Sm and four In atoms. There are three shorter (2.78 Å) and one longer (2.99 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sm, three equivalent Cu, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four In atoms. All In–In bond lengths are 2.88 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sm, one Cu, and three equivalent In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm6Ge3S14 by Materials Project

Sm6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.13 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–3.11 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. In the third Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.68 Å) and three longer (2.72 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom.

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Materials Data on Sm6Al39Cr8 by Materials Project

Sm6Cr8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, three Cr, and thirteen Al atoms. The Sm–Sm bond length is 3.45 Å. There are two shorter (3.24 Å) and one longer (3.52 Å) Sm–Cr bond lengths. There are a spread of Sm–Al bond distances ranging from 3.04–3.44 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlSm2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.76 Å. In the third Cr site, Cr is bonded to three equivalent Sm and nine Al atoms to form CrSm3Al9 cuboctahedra that share corners with three equivalent CrSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9Cr cuboctahedra, faces with two equivalent CrSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.64–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Cr, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three Cr, and seven Al atoms. There are one shorter (2.90 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one Cr, and nine Al atoms to form distorted AlSm2Al9Cr cuboctahedra that share a cornercorner with one AlSm2Al9Cr cuboctahedra, an edgeedge with one AlSm2Al9Cr cuboctahedra, edges with two equivalent CrSm3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å.

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Materials Data on Sm6Cu8P8O3 by Materials Project

Sm6Cu8P8O3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sm+2.33+ sites. In the first Sm+2.33+ site, Sm+2.33+ is bonded in a 3-coordinate geometry to four equivalent P2- and three O2- atoms. There are two shorter (3.09 Å) and two longer (3.19 Å) Sm–P bond lengths. There are one shorter (2.25 Å) and two longer (2.35 Å) Sm–O bond lengths. In the second Sm+2.33+ site, Sm+2.33+ is bonded to eight equivalent P2- atoms to form SmP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent SmP8 hexagonal bipyramids. There are six shorter (3.00 Å) and two longer (3.01 Å) Sm–P bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.39 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to four equivalent Sm+2.33+, four Cu1+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm+2.33+ and four Cu1+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

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Materials Data on Sm6Al39V8 by Materials Project

Sm6V8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, three V, and thirteen Al atoms. The Sm–Sm bond length is 3.56 Å. There are two shorter (3.26 Å) and one longer (3.49 Å) Sm–V bond lengths. There are a spread of Sm–Al bond distances ranging from 3.05–3.47 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlSm2Al9V cuboctahedra. There are six shorter (2.67 Å) and six longer (2.81 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.52–2.76 Å. In the third V site, V is bonded to three equivalent Sm and nine Al atoms to form VSm3Al9 cuboctahedra that share corners with three equivalent VSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9V cuboctahedra, faces with two equivalent VSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.69–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.11 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three V, and seven Al atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are two shorter (2.87 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one V, and nine Al atoms to form distorted AlSm2Al9V cuboctahedra that share a cornercorner with one AlSm2Al9V cuboctahedra, an edgeedge with one AlSm2Al9V cuboctahedra, edges with two equivalent VSm3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlSm2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.95 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å.

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Materials Data on SmInCu by Materials Project

SmCuIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are a spread of Sm–Cu bond distances ranging from 3.04–3.19 Å. There are two shorter (3.24 Å) and four longer (3.41 Å) Sm–In bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are four shorter (3.04 Å) and one longer (3.18 Å) Sm–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.42 Å) Sm–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Sm and three In atoms. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Sm and six In atoms. All Cu–In bond lengths are 2.76 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sm and four Cu atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four Cu atoms.

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Materials Data on SmPdPb by Materials Project

SmPdPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sm–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.19 Å. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Pb atoms. All Pd–Pb bond lengths are 2.96 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sm and six Pb atoms. All Pd–Pb bond lengths are 2.88 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Fe13Sn by Materials Project

Sm6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.25 Å. The Sm–Sn bond length is 3.35 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.30 Å. Both Sm–Sn bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted corner and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of corner and face-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Ti4Al43 by Materials Project

Sm6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Ti, and fifteen Al atoms. The Sm–Sm bond length is 3.53 Å. The Sm–Ti bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.52 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.63–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.01 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.16 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Ti, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlSm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗