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DOE OSTI2020

Materials Data on SmBeCu4 by Materials Project

BeSmCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Sm and nine Cu atoms. All Be–Sm bond lengths are 2.96 Å. There are six shorter (2.41 Å) and three longer (2.96 Å) Be–Cu bond lengths. Sm is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.96 Å) and twelve longer (3.21 Å) Sm–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Sm, and six equivalent Cu atoms to form distorted CuSm3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuSm4Be2Cu6 cuboctahedra, edges with six equivalent CuSm3Be3Cu6 cuboctahedra, and faces with twenty CuSm3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Sm, and six Cu atoms to form distorted CuSm4Be2Cu6 cuboctahedra that share corners with twenty CuSm3Be3Cu6 cuboctahedra, edges with ten equivalent CuSm4Be2Cu6 cuboctahedra, and faces with sixteen CuSm3Be3Cu6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.64 Å) Cu–Cu bond lengths.

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Materials Data on LiSm3 by Materials Project

LiSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Sm atoms to form LiSm12 cuboctahedra that share corners with twelve equivalent LiSm12 cuboctahedra, edges with twenty-four equivalent SmLi4Sm8 cuboctahedra, faces with six equivalent LiSm12 cuboctahedra, and faces with twelve equivalent SmLi4Sm8 cuboctahedra. All Li–Sm bond lengths are 3.51 Å. Sm is bonded to four equivalent Li and eight equivalent Sm atoms to form SmLi4Sm8 cuboctahedra that share corners with twelve equivalent SmLi4Sm8 cuboctahedra, edges with eight equivalent LiSm12 cuboctahedra, edges with sixteen equivalent SmLi4Sm8 cuboctahedra, faces with four equivalent LiSm12 cuboctahedra, and faces with fourteen equivalent SmLi4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.51 Å.

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Materials Data on SmFe12N by Materials Project

SmFe12N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to twelve Fe and two equivalent N atoms. There are four shorter (3.07 Å) and eight longer (3.25 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.96 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, faces with six equivalent FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Sm and four equivalent Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on SmCu4Pd by Materials Project

SmCu4Pd crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Sm–Pd bond lengths are 2.92 Å. There are a spread of Sm–Cu bond distances ranging from 3.00–3.16 Å. Pd is bonded to three equivalent Sm and nine Cu atoms to form a mixture of edge and corner-sharing PdSm3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.58–2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Sm, two equivalent Pd, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.81 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Sm, three equivalent Pd, and six equivalent Cu atoms.

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Materials Data on Sm2SeOF2 by Materials Project

Sm2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.10 Å) and two longer (3.12 Å) Sm–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.34 Å) Sm–O bond lengths. The Sm–F bond length is 2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Sm–Se bond lengths are 3.13 Å. The Sm–O bond length is 2.33 Å. There are a spread of Sm–F bond distances ranging from 2.42–2.48 Å. Se2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with two equivalent FSm4 tetrahedra, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent FSm4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the second F1- site, F1- is bonded to four Sm3+ atoms to form distorted FSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with six equivalent FSm4 tetrahedra, and edges with two equivalent OSm4 tetrahedra.

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Materials Data on NdSm3 by Materials Project

Sm3Nd 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 Nd atoms to form SmNd4Sm8 cuboctahedra that share corners with four equivalent NdSm12 cuboctahedra, corners with fourteen equivalent SmNd4Sm8 cuboctahedra, edges with six equivalent NdSm12 cuboctahedra, edges with twelve equivalent SmNd4Sm8 cuboctahedra, faces with four equivalent NdSm12 cuboctahedra, and faces with sixteen equivalent SmNd4Sm8 cuboctahedra. There are two shorter (3.65 Å) and six longer (3.66 Å) Sm–Sm bond lengths. All Sm–Nd bond lengths are 3.66 Å. Nd is bonded to twelve equivalent Sm atoms to form NdSm12 cuboctahedra that share corners with six equivalent NdSm12 cuboctahedra, corners with twelve equivalent SmNd4Sm8 cuboctahedra, edges with eighteen equivalent SmNd4Sm8 cuboctahedra, faces with eight equivalent NdSm12 cuboctahedra, and faces with twelve equivalent SmNd4Sm8 cuboctahedra.

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Materials Data on SmY3Fe34 by Materials Project

SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the fourth Fe site, Fe is bonded to one Sm, two Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmY2Fe9 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with ten FeSmY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the fifth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Fe–Fe bond lengths.

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Materials Data on SmCdCu by Materials Project

SmCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.04 Å) and one longer (3.16 Å) Sm–Cu bond lengths. There are two shorter (3.26 Å) and four longer (3.39 Å) Sm–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.93 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sm and four Cu atoms.

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Materials Data on Sm3Lu by Materials Project

LuSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Sm atoms to form LuSm12 cuboctahedra that share corners with six equivalent LuSm12 cuboctahedra, corners with twelve equivalent SmSm8Lu4 cuboctahedra, edges with eighteen equivalent SmSm8Lu4 cuboctahedra, faces with eight equivalent LuSm12 cuboctahedra, and faces with twelve equivalent SmSm8Lu4 cuboctahedra. There are six shorter (3.58 Å) and six longer (3.63 Å) Lu–Sm bond lengths. Sm is bonded to four equivalent Lu and eight equivalent Sm atoms to form SmSm8Lu4 cuboctahedra that share corners with four equivalent LuSm12 cuboctahedra, corners with fourteen equivalent SmSm8Lu4 cuboctahedra, edges with six equivalent LuSm12 cuboctahedra, edges with twelve equivalent SmSm8Lu4 cuboctahedra, faces with four equivalent LuSm12 cuboctahedra, and faces with sixteen equivalent SmSm8Lu4 cuboctahedra. There are six shorter (3.60 Å) and two longer (3.66 Å) Sm–Sm bond lengths.

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Materials Data on SmInCo2 by Materials Project

SmCo2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Sm–Co bond distances ranging from 2.69–3.13 Å. There are four shorter (3.27 Å) and two longer (3.34 Å) Sm–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Sm, six Co, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CoSm4In2Co6 cuboctahedra. There are four shorter (2.47 Å) and two longer (2.53 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.79 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Sm, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.73 Å. In is bonded in a 12-coordinate geometry to six equivalent Sm, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.35 Å.

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Materials Data on SmClO2 by Materials Project

SmO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.72 Å. There are two shorter (2.89 Å) and one longer (2.93 Å) Sm–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Sm and two equivalent O atoms. Both O–O bond lengths are 1.90 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Sm atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm atoms.

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Materials Data on SmCo4Cu by Materials Project

SmCo4Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Cu atoms. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Sm–Co bond lengths. All Sm–Cu bond lengths are 2.87 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Sm, six equivalent Co, and three equivalent Cu atoms to form distorted CoSm3Co6Cu3 cuboctahedra that share corners with nine equivalent CuSm3Co9 cuboctahedra, corners with twelve equivalent CoSm4Co6Cu2 cuboctahedra, edges with six equivalent CoSm3Co6Cu3 cuboctahedra, faces with three equivalent CuSm3Co9 cuboctahedra, and faces with twenty CoSm3Co6Cu3 cuboctahedra. All Co–Co bond lengths are 2.45 Å. All Co–Cu bond lengths are 2.87 Å. In the second Co site, Co is bonded to four equivalent Sm, six Co, and two equivalent Cu atoms to form CoSm4Co6Cu2 cuboctahedra that share corners with four equivalent CuSm3Co9 cuboctahedra, corners with twenty CoSm3Co6Cu3 cuboctahedra, edges with ten equivalent CoSm4Co6Cu2 cuboctahedra, faces with six equivalent CuSm3Co9 cuboctahedra, and faces with sixteen CoSm3Co6Cu3 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.51 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.46 Å. Cu is bonded to three equivalent Sm and nine Co atoms to form distorted CuSm3Co9 cuboctahedra that share corners with twenty-one CoSm3Co6Cu3 cuboctahedra, edges with six equivalent CuSm3Co9 cuboctahedra, faces with two equivalent CuSm3Co9 cuboctahedra, and faces with twenty-one CoSm3Co6Cu3 cuboctahedra.

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Materials Data on PrSm by Materials Project

SmPr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Pr atoms to form SmPr6Sm6 cuboctahedra that share corners with eighteen equivalent SmPr6Sm6 cuboctahedra, edges with six equivalent SmPr6Sm6 cuboctahedra, edges with twelve equivalent PrPr6Sm6 cuboctahedra, faces with eight equivalent SmPr6Sm6 cuboctahedra, and faces with twelve equivalent PrPr6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.68 Å. All Sm–Pr bond lengths are 3.70 Å. Pr is bonded to six equivalent Sm and six equivalent Pr atoms to form PrPr6Sm6 cuboctahedra that share corners with eighteen equivalent PrPr6Sm6 cuboctahedra, edges with six equivalent PrPr6Sm6 cuboctahedra, edges with twelve equivalent SmPr6Sm6 cuboctahedra, faces with eight equivalent PrPr6Sm6 cuboctahedra, and faces with twelve equivalent SmPr6Sm6 cuboctahedra. All Pr–Pr bond lengths are 3.68 Å.

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Materials Data on TbSm3 by Materials Project

TbSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Sm atoms to form TbSm12 cuboctahedra that share corners with six equivalent TbSm12 cuboctahedra, corners with twelve equivalent SmTb4Sm8 cuboctahedra, edges with eighteen equivalent SmTb4Sm8 cuboctahedra, faces with eight equivalent TbSm12 cuboctahedra, and faces with twelve equivalent SmTb4Sm8 cuboctahedra. There are six shorter (3.62 Å) and six longer (3.64 Å) Tb–Sm bond lengths. Sm is bonded to four equivalent Tb and eight equivalent Sm atoms to form SmTb4Sm8 cuboctahedra that share corners with four equivalent TbSm12 cuboctahedra, corners with fourteen equivalent SmTb4Sm8 cuboctahedra, edges with six equivalent TbSm12 cuboctahedra, edges with twelve equivalent SmTb4Sm8 cuboctahedra, faces with four equivalent TbSm12 cuboctahedra, and faces with sixteen equivalent SmTb4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.62–3.65 Å.

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Materials Data on Sm3Eu by Materials Project

EuSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Sm atoms to form EuSm12 cuboctahedra that share corners with twelve equivalent EuSm12 cuboctahedra, edges with twenty-four equivalent SmSm8Eu4 cuboctahedra, faces with six equivalent EuSm12 cuboctahedra, and faces with twelve equivalent SmSm8Eu4 cuboctahedra. All Eu–Sm bond lengths are 3.63 Å. Sm is bonded to four equivalent Eu and eight equivalent Sm atoms to form SmSm8Eu4 cuboctahedra that share corners with twelve equivalent SmSm8Eu4 cuboctahedra, edges with eight equivalent EuSm12 cuboctahedra, edges with sixteen equivalent SmSm8Eu4 cuboctahedra, faces with four equivalent EuSm12 cuboctahedra, and faces with fourteen equivalent SmSm8Eu4 cuboctahedra. All Sm–Sm bond lengths are 3.63 Å.

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Materials Data on PmSm by Materials Project

SmPm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Pm atoms to form SmPm6Sm6 cuboctahedra that share corners with eighteen equivalent SmPm6Sm6 cuboctahedra, edges with six equivalent SmPm6Sm6 cuboctahedra, edges with twelve equivalent PmPm6Sm6 cuboctahedra, faces with eight equivalent SmPm6Sm6 cuboctahedra, and faces with twelve equivalent PmPm6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pm bond lengths are 3.66 Å. Pm is bonded to six equivalent Sm and six equivalent Pm atoms to form PmPm6Sm6 cuboctahedra that share corners with eighteen equivalent PmPm6Sm6 cuboctahedra, edges with six equivalent PmPm6Sm6 cuboctahedra, edges with twelve equivalent SmPm6Sm6 cuboctahedra, faces with eight equivalent PmPm6Sm6 cuboctahedra, and faces with twelve equivalent SmPm6Sm6 cuboctahedra. All Pm–Pm bond lengths are 3.65 Å.

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Materials Data on Sm9In(SiS7)3 by Materials Project

Sm9In(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.04 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.12 Å. In the third Sm3+ site, Sm3+ 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 fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.12 Å. In the fifth Sm3+ site, Sm3+ 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 sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.06 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) In–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.

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Materials Data on SmAl3Cu by Materials Project

SmCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Sm–Cu bond lengths are 3.26 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.39 Å. Cu is bonded in a 5-coordinate geometry to four equivalent Sm and five Al atoms. There are one shorter (2.35 Å) and four longer (2.45 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Sm and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Sm and one Cu atom.

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