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DOE OSTI2020

Materials Data on Sm2Al4Fe13 by Materials Project

Sm2Fe13Al4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three equivalent Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.33 Å. All Sm–Al bond lengths are 3.31 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to fifteen Fe and four Al atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.29 Å. There are one shorter (3.22 Å) and three longer (3.39 Å) Sm–Al bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.79 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.72 Å. In the second Fe site, Fe is bonded to three Sm, six Fe, and three Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. There are two shorter (2.50 Å) and one longer (2.66 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeSm3Al2Fe7 cuboctahedra. The Fe–Fe bond length is 2.68 Å. Both Fe–Al bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, nine Fe, and four Al atoms. There are one shorter (2.40 Å) and three longer (2.54 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two Sm, nine Fe, and one Al atom.

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Materials Data on Sm2NiSn4 by Materials Project

Sm2NiSn4 crystallizes in the orthorhombic Pnma 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 Ni and ten Sn atoms. There are two shorter (3.52 Å) and one longer (3.59 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.28–3.71 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Ni and ten Sn atoms. Both Sm–Ni bond lengths are 3.36 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.70 Å. Ni is bonded in a 10-coordinate geometry to five Sm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Sm, three equivalent Ni, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, one Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2VFe16 by Materials Project

Sm2VFe16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one V and eighteen Fe atoms. The Sm–V bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.30–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one V, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3VFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 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 two Sm, one V, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2VFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one V, and nine Fe atoms. There are two shorter (2.51 Å) and one longer (2.76 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one V, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm4Ge7 by Materials Project

Sm4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.32 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.06–3.33 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.26 Å. There are four 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 a spread of Ge–Ge bond distances ranging from 2.49–2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and two Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.

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Materials Data on SmEr(TiFe11)2 by Materials Project

ErSm(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.17 Å. There are a spread of Er–Fe bond distances ranging from 2.95–3.26 Å. Sm is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the eighth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the ninth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.92 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.92 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmRe3O16 by Materials Project

(Sm(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Sm(ReO5)3 framework. In the Sm(ReO5)3 framework, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Sm atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom.

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Materials Data on LaSm3 by Materials Project

Sm3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight equivalent Sm and four equivalent La atoms to form SmLa4Sm8 cuboctahedra that share corners with four equivalent LaSm12 cuboctahedra, corners with fourteen equivalent SmLa4Sm8 cuboctahedra, edges with six equivalent LaSm12 cuboctahedra, edges with twelve equivalent SmLa4Sm8 cuboctahedra, faces with four equivalent LaSm12 cuboctahedra, and faces with sixteen SmLa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.70 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–La bond lengths. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent La atoms to form SmLa4Sm8 cuboctahedra that share corners with four equivalent LaSm12 cuboctahedra, corners with fourteen SmLa4Sm8 cuboctahedra, edges with six equivalent LaSm12 cuboctahedra, edges with twelve equivalent SmLa4Sm8 cuboctahedra, faces with four equivalent LaSm12 cuboctahedra, and faces with sixteen SmLa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.70 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–La bond lengths. La is bonded to twelve Sm atoms to form LaSm12 cuboctahedra that share corners with six equivalent LaSm12 cuboctahedra, corners with twelve equivalent SmLa4Sm8 cuboctahedra, edges with eighteen SmLa4Sm8 cuboctahedra, faces with eight equivalent LaSm12 cuboctahedra, and faces with twelve SmLa4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2(CoCu)5 by Materials Project

Sm2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.88 Å) and two longer (2.98 Å) Sm–Co bond lengths. There are eight shorter (3.22 Å) and four longer (3.23 Å) Sm–Cu bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Sm–Co bond distances ranging from 2.83–3.23 Å. All Sm–Cu bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Sm, five Co, and four equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.97 Å. All Co–Cu bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Sm, two equivalent Co, and six Cu atoms. There are two shorter (2.47 Å) and four longer (2.50 Å) Co–Cu bond lengths. In the third Co site, Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form CoSm4Co4Cu4 cuboctahedra that share corners with four equivalent CoSm4Co4Cu4 cuboctahedra, corners with twelve CuSm4Co5Cu3 cuboctahedra, edges with two equivalent CoSm4Co4Cu4 cuboctahedra, edges with eight equivalent CuSm4Co5Cu3 cuboctahedra, faces with two equivalent CoSm4Co4Cu4 cuboctahedra, and faces with eight equivalent CuSm4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.47 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sm, four equivalent Co, and four equivalent Cu atoms to form CuSm4Co4Cu4 cuboctahedra that share corners with four equivalent CoSm4Co4Cu4 cuboctahedra, corners with twelve CuSm4Co5Cu3 cuboctahedra, edges with ten CuSm4Co5Cu3 cuboctahedra, and faces with ten CuSm4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four Sm, five Co, and three Cu atoms to form CuSm4Co5Cu3 cuboctahedra that share corners with two equivalent CoSm4Co4Cu4 cuboctahedra, corners with fourteen CuSm4Co4Cu4 cuboctahedra, edges with two equivalent CoSm4Co4Cu4 cuboctahedra, edges with eight CuSm4Co5Cu3 cuboctahedra, faces with two equivalent CoSm4Co4Cu4 cuboctahedra, and faces with eight CuSm4Co4Cu4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2(CoNi)5 by Materials Project

Sm2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.85 Å) and two longer (2.88 Å) Sm–Co bond lengths. All Sm–Ni bond lengths are 3.17 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are six shorter (2.84 Å) and four longer (3.17 Å) Sm–Co bond lengths. All Sm–Ni bond lengths are 3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Sm, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.42 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Sm and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. In the third Co site, Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form CoSm4Co4Ni4 cuboctahedra that share corners with four equivalent CoSm4Co4Ni4 cuboctahedra, corners with twelve NiSm4Co5Ni3 cuboctahedra, edges with two equivalent CoSm4Co4Ni4 cuboctahedra, edges with eight equivalent NiSm4Co5Ni3 cuboctahedra, faces with two equivalent CoSm4Co4Ni4 cuboctahedra, and faces with eight equivalent NiSm4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two 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 four equivalent CoSm4Co4Ni4 cuboctahedra, corners with twelve NiSm4Co5Ni3 cuboctahedra, edges with ten NiSm4Co5Ni3 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four Sm, five Co, and three Ni atoms to form NiSm4Co5Ni3 cuboctahedra that share corners with two equivalent CoSm4Co4Ni4 cuboctahedra, corners with fourteen NiSm4Co4Ni4 cuboctahedra, edges with two equivalent CoSm4Co4Ni4 cuboctahedra, edges with eight NiSm4Co4Ni4 cuboctahedra, faces with two equivalent CoSm4Co4Ni4 cuboctahedra, and faces with eight NiSm4Co4Ni4 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3Ga2 by Materials Project

Sm3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Sm–Ga bond distances ranging from 2.99–3.77 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.08–3.62 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.05–3.39 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Sm atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Sm atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Sm and one Ga atom. The Ga–Ga bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2ZrFe16 by Materials Project

Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.95–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.03–3.45 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.61 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. The Fe–Fe bond length is 2.54 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2CrFe16 by Materials Project

Sm2CrFe16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3CrFe8 cuboctahedra, edges with six FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the third Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with fifteen FeSm2CrFe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2CrFe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmMg5 by Materials Project

SmMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. Both Mg–Sm bond lengths are 3.35 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.48 Å. Both Mg–Sm bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with six equivalent SmSm2Mg10 cuboctahedra, and faces with seven MgSm2Mg10 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Sm atoms. There are two shorter (3.17 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Sm bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form distorted MgSm2Mg10 cuboctahedra that share corners with eight MgSm2Mg10 cuboctahedra, edges with six equivalent MgSm2Mg10 cuboctahedra, edges with six equivalent SmSm2Mg10 cuboctahedra, faces with three equivalent SmSm2Mg10 cuboctahedra, and faces with ten MgSm2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. Both Mg–Sm bond lengths are 3.35 Å. Sm is bonded to ten Mg and two equivalent Sm atoms to form SmSm2Mg10 cuboctahedra that share corners with four equivalent MgSm2Mg10 cuboctahedra, corners with four equivalent SmSm2Mg10 cuboctahedra, edges with twelve MgSm2Mg10 cuboctahedra, faces with two equivalent SmSm2Mg10 cuboctahedra, and faces with eleven MgSm2Mg10 cuboctahedra. Both Sm–Sm bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(GeO5)3 by Materials Project

Sm4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight O atoms to form distorted SmO8 pentagonal bipyramids that share corners with two equivalent GeO4 tetrahedra and edges with three equivalent SmO8 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.88 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.91 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent SmO8 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ge–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Sm and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sm and one Ge atom. In the third O site, O is bonded to two equivalent Sm and two equivalent Ge atoms to form distorted corner-sharing OSm2Ge2 tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sm atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Sm atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Sm atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Sm and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Ge4 by Materials Project

Sm5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sm–Ge bond distances ranging from 2.93–3.16 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.71 Å. In the third Sm site, Sm is bonded to six Ge atoms to form corner-sharing SmGe6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–Ge bond distances ranging from 3.04–3.22 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Co6Sn5 by Materials Project

Sm3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (3.01 Å) and four longer (3.24 Å) Sm–Co bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.15–3.32 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sn atoms. All Sm–Co bond lengths are 3.00 Å. All Sm–Sn bond lengths are 3.47 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Sm, three Co, and four Sn atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Co–Co bond lengths. There are a spread of Co–Sn bond distances ranging from 2.58–2.78 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Sm, four equivalent Co, and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.92 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Sm, four Co, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight Co atoms to form face-sharing SnSm4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Sm2Se3)4 by Materials Project

Na(Sm2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to eight Se2- atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.25 Å) Na–Se bond lengths. There are three inequivalent Sm+2.88+ sites. In the first Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.93–3.21 Å. In the second Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.18 Å. In the third Sm+2.88+ site, Sm+2.88+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Na1+ and five Sm+2.88+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNaSm5 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Na1+ and five Sm+2.88+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Si4 by Materials Project

Sm5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six Si atoms to form a mixture of distorted face and corner-sharing SmSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Sm–Si bond distances ranging from 2.99–3.38 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sm–Si bond distances ranging from 2.93–3.09 Å. In the third Sm site, Sm is bonded to six Si atoms to form a mixture of distorted face, edge, and corner-sharing SmSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Sm–Si bond distances ranging from 3.13–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Si–Si bond length is 2.53 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Sm and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom.

36 MATERIALS SCIENCE↗