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DOE OSTI2020

Materials Data on Sm2Ga2Fe15 by Materials Project

Sm2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.34 Å. The Sm–Ga bond length is 3.06 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with fourteen FeSm2Ga2Fe8 cuboctahedra, edges with six equivalent FeSm3GaFe8 cuboctahedra, and faces with ten FeSm2Ga2Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.65 Å. Both Fe–Ga bond lengths are 2.81 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Ga atom to form a mixture of face, edge, and corner-sharing FeSm3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
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Materials Data on PrSm(Co2Ni3)2 by Materials Project

SmPr(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are two shorter (2.85 Å) and four longer (2.86 Å) Sm–Co bond lengths. There are eight shorter (3.18 Å) and four longer (3.19 Å) Sm–Ni bond lengths. Pr is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Pr–Co bond lengths are 2.87 Å. There are four shorter (3.19 Å) and eight longer (3.20 Å) Pr–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Pr, and six Ni atoms. There are two shorter (2.46 Å) and four longer (2.47 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Pr, and six Ni atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form NiPr4Co4Ni4 cuboctahedra that share corners with sixteen NiPr2Sm2Co4Ni4 cuboctahedra, edges with ten NiPr2Sm2Co4Ni4 cuboctahedra, and faces with ten NiPr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiPr2Sm2Co4Ni4 cuboctahedra, edges with ten NiPr2Sm2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. In the third Ni site, Ni is bonded to two equivalent Sm, two equivalent Pr, four Co, and four Ni atoms to form a mixture of edge, face, and corner-sharing NiPr2Sm2Co4Ni4 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.49 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Mn2Fe15 by Materials Project

Sm2Mn2Fe15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to one Mn and eighteen Fe atoms. The Sm–Mn bond length is 3.10 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.30 Å. Mn is bonded in a 6-coordinate geometry to one Sm, one Mn, and twelve Fe atoms. The Mn–Mn bond length is 2.36 Å. There are six shorter (2.60 Å) and six longer (2.71 Å) Mn–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two equivalent Mn, and eight Fe atoms to form distorted FeSm2Mn2Fe8 cuboctahedra that share corners with twenty-two FeSm2Mn2Fe8 cuboctahedra, edges with ten FeSm3MnFe8 cuboctahedra, and faces with eighteen FeSm2Mn2Fe8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to two equivalent Sm, two equivalent Mn, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Mn2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the third Fe site, Fe is bonded to three equivalent Sm, one Mn, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3MnFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Sm7Te12 by Materials Project

Cs3Sm7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.24 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Te bond distances ranging from 3.10–3.28 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sm–Te bond distances ranging from 3.09–3.27 Å. In the third Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sm–Te bond distances ranging from 3.09–3.24 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Sm–Te bond distances ranging from 3.09–3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sm–Te bond distances ranging from 3.11–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.11–3.28 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.08–3.30 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with two equivalent TeCsSm4 trigonal bipyramids, edges with four TeSm5 square pyramids, and an edgeedge with one TeCsSm4 trigonal bipyramid. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with four TeSm5 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, and edges with two equivalent TeSm5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with three TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCsSm4 trigonal bipyramids. In the tenth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with four TeSm5 square pyramids, and edges with three TeCsSm4 trigonal bipyramids. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 trigonal bipyramids that share corners with four TeSm5 square pyramids, edges with three TeSm5 square pyramids, and edges with four TeCsSm4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmWO5 by Materials Project

SmWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.53 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.11 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one W atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one W atom. In the fourth O site, O is bonded in a linear geometry to one Sm and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Co15 by Materials Project

Sm2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.93–3.32 Å. The Sm–Ga bond length is 3.00 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, eight Co, and two equivalent Ga atoms to form distorted CoSm2Ga2Co8 cuboctahedra that share corners with fourteen CoSm2Ga2Co8 cuboctahedra, edges with six equivalent CoSm3GaCo8 cuboctahedra, and faces with ten CoSm2Ga2Co8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Sm, eight Co, and two equivalent Ga atoms. There are two shorter (2.43 Å) and four longer (2.57 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Sm, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoSm3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. The Co–Ga bond length is 2.60 Å. Ga is bonded in a 7-coordinate geometry to one Sm, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmIClO13 by Materials Project

SmO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one SmO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the SmO7I sheet, Sm is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.03 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.90 Å) and one longer (2.18 Å) O–I bond lengths. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sm and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one I atom. The O–I bond length is 2.00 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one O atom. I is bonded to five O atoms to form distorted edge-sharing IO5 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on SmHo3 by Materials Project

Ho3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.53–3.64 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. In the second Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. Both Ho–Ho bond lengths are 3.53 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. In the third Ho site, Ho is bonded to eight Ho and four equivalent Sm atoms to form HoSm4Ho8 cuboctahedra that share corners with four equivalent SmHo12 cuboctahedra, corners with fourteen HoSm4Ho8 cuboctahedra, edges with six equivalent SmHo12 cuboctahedra, edges with twelve HoSm4Ho8 cuboctahedra, faces with four equivalent SmHo12 cuboctahedra, and faces with sixteen HoSm4Ho8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.61 Å) Ho–Sm bond lengths. Sm is bonded to twelve Ho atoms to form SmHo12 cuboctahedra that share corners with six equivalent SmHo12 cuboctahedra, corners with twelve HoSm4Ho8 cuboctahedra, edges with eighteen HoSm4Ho8 cuboctahedra, faces with eight equivalent SmHo12 cuboctahedra, and faces with twelve HoSm4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SmEr(Co2Ni3)2 by Materials Project

ErSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are two shorter (2.79 Å) and four longer (2.80 Å) Er–Co bond lengths. There are eight shorter (3.11 Å) and four longer (3.15 Å) Er–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.85 Å) Sm–Co bond lengths. There are four shorter (3.15 Å) and eight longer (3.16 Å) Sm–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Er, two equivalent Sm, and six Ni atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, one Sm, and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form NiEr4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiEr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the third Ni site, Ni is bonded to two equivalent Er, two equivalent Sm, four Co, and four Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Er2Co4Ni4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Si2 by Materials Project

Sm2Fe15Si2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. The Sm–Si bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2Fe8Si2 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. Both Fe–Si bond lengths are 2.73 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeSm3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.56 Å. Si is bonded in a 7-coordinate geometry to one Sm, twelve Fe, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmAl8SiAu4 by Materials Project

SmAu4Al8Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Au, eight equivalent Al, and four equivalent Si atoms. All Sm–Au bond lengths are 3.28 Å. All Sm–Al bond lengths are 3.41 Å. All Sm–Si bond lengths are 3.28 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Al, and one Si atom. All Au–Al bond lengths are 2.58 Å. The Au–Si bond length is 2.45 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Au–Al bond lengths are 2.63 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. All Au–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Sm, three Au, and one Si atom to form a mixture of distorted face, edge, and corner-sharing AlSm2SiAu3 tetrahedra. The Al–Si bond length is 2.57 Å. In the second Al site, Al is bonded to four Au atoms to form a mixture of edge and corner-sharing AlAu4 tetrahedra. Si is bonded in a 1-coordinate geometry to four equivalent Sm, one Au, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmY(Co2Ni3)2 by Materials Project

SmY(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.83 Å. All Sm–Ni bond lengths are 3.16 Å. Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Y–Co bond lengths are 2.83 Å. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to two equivalent Sm, two equivalent Y, four Co, and four Ni atoms to form a mixture of face, edge, and corner-sharing NiSm2Y2Co4Ni4 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mg by Materials Project

MgSm2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgSm2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Sm atoms. There are a spread of Mg–Sm bond distances ranging from 3.35–3.38 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Si3Ni by Materials Project

Sm2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing SmSi9Ni3 cuboctahedra. All Sm–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and six longer (3.18 Å) Sm–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Ni–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ga2(Fe5C)3 by Materials Project

Sm2Ga2(Fe5C)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to three equivalent Fe, one Ga, and three equivalent C atoms. All Sm–Fe bond lengths are 3.41 Å. The Sm–Ga bond length is 3.10 Å. All Sm–C bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm2Ga2Fe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, faces with four equivalent FeSm2Ga2Fe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.47 Å) and four longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, two equivalent Ga, and one C atom. Both Fe–Ga bond lengths are 2.81 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.66 Å. The Fe–C bond length is 1.93 Å. Ga is bonded in a 8-coordinate geometry to one Sm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two equivalent FeSm2Ga2Fe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, and faces with four equivalent FeSm2Ga2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCd11 by Materials Project

SmCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.54–3.86 Å. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to one Sm and nine Cd atoms. There are four shorter (2.99 Å) and five longer (3.14 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.14 Å. In the third Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Sm and six Cd atoms. All Cd–Cd bond lengths are 2.93 Å. In the fourth Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Sm and eight Cd atoms. There are two shorter (2.92 Å) and four longer (2.99 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Sm and nine Cd atoms. All Cd–Cd bond lengths are 3.14 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to one Sm and nine Cd atoms. The Cd–Cd bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Al2Fe15 by Materials Project

Sm2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.33 Å. The Sm–Al bond length is 3.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with twenty-two FeSm2Al2Fe8 cuboctahedra, edges with ten FeSm3AlFe8 cuboctahedra, and faces with eighteen FeSm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. Both Fe–Al bond lengths are 2.78 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeSm3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErFe17 by Materials Project

ErSmFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.27 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with fourteen FeSmEr2Fe9 cuboctahedra, edges with six FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms.

36 MATERIALS SCIENCE↗