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DOE OSTI2020

Materials Data on SmSi2Ni by Materials Project

SmNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Sm–Ni bond lengths are 3.13 Å. There are a spread of Sm–Si bond distances ranging from 3.08–3.16 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.34 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.

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Materials Data on SmSi2Rh by Materials Project

SmRhSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to four equivalent Rh and ten Si atoms. All Sm–Rh bond lengths are 3.23 Å. There are a spread of Sm–Si bond distances ranging from 3.17–3.22 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Sm, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Rh atoms.

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Materials Data on Sm2Co17H3 by Materials Project

Sm2Co17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Co and three equivalent H atoms. There are one shorter (3.02 Å) and three longer (3.26 Å) Sm–Co bond lengths. All Sm–H bond lengths are 2.44 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm and ten Co atoms to form distorted CoSm2Co10 cuboctahedra that share corners with four equivalent CoSm2Co10 cuboctahedra, corners with two equivalent HSm2Co4 octahedra, faces with four equivalent CoSm2Co10 cuboctahedra, and faces with four equivalent HSm2Co4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Co–Co bond distances ranging from 2.38–2.58 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.66 Å. The Co–H bond length is 1.84 Å. In the third Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–Co bond length is 2.60 Å. The Co–H bond length is 1.84 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. The Co–Co bond length is 2.34 Å. H is bonded to two equivalent Sm and four Co atoms to form HSm2Co4 octahedra that share corners with two equivalent CoSm2Co10 cuboctahedra, corners with four equivalent HSm2Co4 octahedra, and faces with four equivalent CoSm2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on SmGa3Pd by Materials Project

SmPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Sm–Pd bond lengths are 3.43 Å. There are eight shorter (3.22 Å) and four longer (3.43 Å) Sm–Ga bond lengths. Pd is bonded to four equivalent Sm and eight Ga atoms to form distorted PdSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Pd4 cuboctahedra, faces with four equivalent PdSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pd4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.97 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pd, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Pd, and four equivalent Ga atoms to form GaSm4Ga4Pd4 cuboctahedra that share corners with four equivalent PdSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Pd4 cuboctahedra, edges with two equivalent PdSm4Ga8 cuboctahedra, faces with four equivalent PdSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pd4 cuboctahedra.

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Materials Data on Sr2SmBeO5 by Materials Project

Sr2BeSmO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.65–1.69 Å. Sm is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.93 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four equivalent Sr, one Be, and one Sm atom. In the second O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two equivalent Sm atoms. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Sr, one Be, and two equivalent Sm atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one Sm atom.

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Materials Data on SmYCo10 by Materials Project

SmYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.84–3.16 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.14 Å) Y–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Co atoms. All Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Co atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoSm2Y2Co8 cuboctahedra, edges with ten CoSm2Y2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fourth Co site, Co is bonded to four equivalent Sm and eight Co atoms to form CoSm4Co8 cuboctahedra that share corners with sixteen CoSm2Y2Co8 cuboctahedra, edges with ten CoSm2Y2Co8 cuboctahedra, and faces with ten CoSm4Co8 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to two equivalent Sm, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoSm2Y2Co8 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.47 Å) Co–Co bond lengths.

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Materials Data on SmMn2Ni3 by Materials Project

SmMn2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Mn and twelve Ni atoms. There are two shorter (2.91 Å) and four longer (2.93 Å) Sm–Mn bond lengths. There are eight shorter (3.22 Å) and four longer (3.24 Å) Sm–Ni bond lengths. Mn is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Mn, and four equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiSm4Mn4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to four equivalent Sm, four equivalent Mn, and four Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiSm4Mn4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å.

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Materials Data on SmBi2Au by Materials Project

SmAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, face, and corner-sharing SmBi8Au4 cuboctahedra. All Sm–Au bond lengths are 3.30 Å. There are four shorter (3.33 Å) and four longer (3.55 Å) Sm–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å.

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Materials Data on Sr3Sm(FeO4)2 by Materials Project

Sr3Sm(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.75 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.77 Å. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.75 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.90–2.36 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five shorter (1.97 Å) and one longer (2.06 Å) Fe–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr4SmFe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four Sr, one Sm, and one Fe atom to form distorted OSr4SmFe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O site, O is bonded to three Sr, two equivalent Sm, and one Fe atom to form distorted OSr3Sm2Fe octahedra that share corners with seventeen OSr3SmFe2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr3SmFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O site, O is bonded to three Sr, one Sm, and two Fe atoms to form distorted OSr3SmFe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with two equivalent OSr3SmFe2 octahedra, and faces with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

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Materials Data on SmMnGe2 by Materials Project

SmMnGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to five equivalent Mn and ten Ge atoms. There are one shorter (3.29 Å) and four longer (3.44 Å) Sm–Mn bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.18–3.29 Å. Mn is bonded in a 5-coordinate geometry to five equivalent Sm and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.38–2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six equivalent Sm and one Mn atom. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Mn atoms.

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Materials Data on SmAgGe by Materials Project

SmAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.27 Å) and four longer (3.38 Å) Sm–Ag bond lengths. There are one shorter (2.99 Å) and four longer (3.08 Å) Sm–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Sm, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.17 Å. There are two shorter (2.77 Å) and two longer (2.82 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ag atoms.

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Materials Data on PmSm3 by Materials Project

Sm3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with twelve equivalent SmPm4Sm8 cuboctahedra, edges with eight equivalent PmSm12 cuboctahedra, edges with sixteen equivalent SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with fourteen equivalent SmPm4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.64 Å. All Sm–Pm bond lengths are 3.64 Å. Pm is bonded to twelve equivalent Sm atoms to form PmSm12 cuboctahedra that share corners with twelve equivalent PmSm12 cuboctahedra, edges with twenty-four equivalent SmPm4Sm8 cuboctahedra, faces with six equivalent PmSm12 cuboctahedra, and faces with twelve equivalent SmPm4Sm8 cuboctahedra.

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Materials Data on CeSm3 by Materials Project

Sm3Ce is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Ce atoms to form SmCe4Sm8 cuboctahedra that share corners with four equivalent CeSm12 cuboctahedra, corners with fourteen equivalent SmCe4Sm8 cuboctahedra, edges with six equivalent CeSm12 cuboctahedra, edges with twelve equivalent SmCe4Sm8 cuboctahedra, faces with four equivalent CeSm12 cuboctahedra, and faces with sixteen equivalent SmCe4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.59–3.61 Å. There are two shorter (3.59 Å) and two longer (3.60 Å) Sm–Ce bond lengths. Ce is bonded to twelve equivalent Sm atoms to form CeSm12 cuboctahedra that share corners with six equivalent CeSm12 cuboctahedra, corners with twelve equivalent SmCe4Sm8 cuboctahedra, edges with eighteen equivalent SmCe4Sm8 cuboctahedra, faces with eight equivalent CeSm12 cuboctahedra, and faces with twelve equivalent SmCe4Sm8 cuboctahedra.

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Materials Data on SmFeNi4 by Materials Project

SmFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Sm–Fe bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.17 Å) Sm–Ni bond lengths. Fe is bonded to three equivalent Sm and nine Ni atoms to form distorted FeSm3Ni9 cuboctahedra that share corners with twenty-one NiSm3Fe3Ni6 cuboctahedra, edges with six equivalent FeSm3Ni9 cuboctahedra, faces with two equivalent FeSm3Ni9 cuboctahedra, and faces with twenty-one NiSm3Fe3Ni6 cuboctahedra. There are six shorter (2.44 Å) and three longer (2.87 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Sm, three equivalent Fe, and six equivalent Ni atoms to form distorted NiSm3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm4Fe2Ni6 cuboctahedra, edges with six equivalent NiSm3Fe3Ni6 cuboctahedra, faces with three equivalent FeSm3Ni9 cuboctahedra, and faces with twenty NiSm3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Sm, two equivalent Fe, and six Ni atoms to form NiSm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeSm3Ni9 cuboctahedra, corners with twenty NiSm3Fe3Ni6 cuboctahedra, edges with ten equivalent NiSm4Fe2Ni6 cuboctahedra, faces with six equivalent FeSm3Ni9 cuboctahedra, and faces with sixteen NiSm3Fe3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths.

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Materials Data on LiSmSn2 by Materials Project

LiSmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. All Li–Sm bond lengths are 3.45 Å. There are a spread of Li–Sn bond distances ranging from 2.50–2.68 Å. Sm is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.39–3.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Sm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Sm atoms to form a mixture of distorted edge and face-sharing SnLi4Sm4 tetrahedra.

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Materials Data on SmFeGe2 by Materials Project

SmFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All Sm–Fe bond lengths are 3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.16–3.28 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.30–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Fe atoms.

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Materials Data on SmGa3Pt by Materials Project

SmPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Sm–Pt bond lengths are 3.44 Å. There are eight shorter (3.20 Å) and four longer (3.44 Å) Sm–Ga bond lengths. Pt is bonded to four equivalent Sm and eight Ga atoms to form distorted PtSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Pt4 cuboctahedra, faces with four equivalent PtSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.95 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pt, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Pt, and four equivalent Ga atoms to form GaSm4Ga4Pt4 cuboctahedra that share corners with four equivalent PtSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Pt4 cuboctahedra, edges with two equivalent PtSm4Ga8 cuboctahedra, faces with four equivalent PtSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pt4 cuboctahedra.

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Materials Data on SmPa by Materials Project

PaSm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Sm atoms to form PaSm6Pa6 cuboctahedra that share corners with eighteen equivalent PaSm6Pa6 cuboctahedra, edges with six equivalent PaSm6Pa6 cuboctahedra, edges with twelve equivalent SmSm6Pa6 cuboctahedra, faces with eight equivalent PaSm6Pa6 cuboctahedra, and faces with twelve equivalent SmSm6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.31 Å. All Pa–Sm bond lengths are 3.53 Å. Sm is bonded to six equivalent Pa and six equivalent Sm atoms to form SmSm6Pa6 cuboctahedra that share corners with eighteen equivalent SmSm6Pa6 cuboctahedra, edges with six equivalent SmSm6Pa6 cuboctahedra, edges with twelve equivalent PaSm6Pa6 cuboctahedra, faces with eight equivalent SmSm6Pa6 cuboctahedra, and faces with twelve equivalent PaSm6Pa6 cuboctahedra. All Sm–Sm bond lengths are 3.31 Å.

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