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DOE OSTI2020

Materials Data on SmEr3 by Materials Project

Er3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with fourteen ErSm4Er8 cuboctahedra, edges with six equivalent SmEr12 cuboctahedra, edges with twelve ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with sixteen ErSm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.63 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Er–Sm bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with fourteen ErSm4Er8 cuboctahedra, edges with six equivalent SmEr12 cuboctahedra, edges with twelve ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with sixteen ErSm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.63 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Er–Sm bond lengths. In the third Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with fourteen ErSm4Er8 cuboctahedra, edges with six equivalent SmEr12 cuboctahedra, edges with twelve ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with sixteen ErSm4Er8 cuboctahedra. There are two shorter (3.51 Å) and two longer (3.60 Å) Er–Sm bond lengths. Sm is bonded to twelve Er atoms to form SmEr12 cuboctahedra that share corners with six equivalent SmEr12 cuboctahedra, corners with twelve ErSm4Er8 cuboctahedra, edges with eighteen ErSm4Er8 cuboctahedra, faces with eight equivalent SmEr12 cuboctahedra, and faces with twelve ErSm4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SmGa2Co by Materials Project

SmCoGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. All Sm–Co bond lengths are 3.15 Å. There are a spread of Sm–Ga bond distances ranging from 3.13–3.35 Å. Co is bonded in a 10-coordinate geometry to four equivalent Sm, one Co, and five Ga atoms. The Co–Co bond length is 2.61 Å. There are a spread of Co–Ga bond distances ranging from 2.40–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.90 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Co, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Sm, one Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmGa2Ni by Materials Project

SmNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Sm–Ni bond lengths are 3.17 Å. There are a spread of Sm–Ga bond distances ranging from 3.15–3.29 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Sm, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Ga bond distances ranging from 2.37–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.51 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSm(Co2Ni3)2 by Materials Project

TbSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Tb–Co bond lengths are 2.84 Å. There are eight shorter (3.16 Å) and four longer (3.17 Å) Tb–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.84 Å. All Sm–Ni bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tb, one Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to one Tb, two equivalent Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ni atoms to form NiTb4Co4Ni4 cuboctahedra that share corners with sixteen NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiTb4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 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 NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Tb, two equivalent Sm, four Co, and four Ni atoms to form a mixture of corner, edge, and face-sharing NiTb2Sm2Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3(Ni3Sn2)2 by Materials Project

Sm3(Ni3Sn2)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Ni and six Sn atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.52 Å. There are a spread of Sm–Sn bond distances ranging from 3.20–3.33 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four equivalent Sm, three equivalent Ni, and four Sn atoms. There are two shorter (2.59 Å) and one longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.58–2.74 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Sm, five Ni, and three equivalent Sn atoms. Both Ni–Ni bond lengths are 2.56 Å. There are one shorter (2.54 Å) and two longer (2.57 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four equivalent Sm and six Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4Sm3Cl16 by Materials Project

Ba4Sm3Cl16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.56 Å. Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of corner and edge-sharing ClBa2Sm2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on NaSm9Si6(SO12)2 by Materials Project

NaSm9Si6(SO12)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.94 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.76 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.81 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.53 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. Both Sm–S bond lengths are 2.98 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ and six O2- atoms. There are three shorter (3.11 Å) and three longer (3.23 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted octahedral geometry to six Sm3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sm3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on SmMoO5 by Materials Project

SmMoO5 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 2.33–2.51 Å. Mo is bonded in a tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.78 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sm, one Mo, and one O atom. The O–O bond length is 1.52 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one Mo atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Mo atom.

36 MATERIALS SCIENCE↗
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Materials Data on SmYFe17 by Materials Project

SmYFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–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 Sm, one Y, and ten Fe atoms to form FeSmYFe10 cuboctahedra that share corners with fourteen FeSmY2Fe9 cuboctahedra, edges with six FeSmY2Fe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the second 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 2.47–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. All Fe–Fe bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to one Sm, two equivalent Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmYFe10 cuboctahedra, edges with eight FeSm2YFe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm, one Y, and nine Fe atoms to form FeSm2YFe9 cuboctahedra that share corners with fifteen FeSmYFe10 cuboctahedra, edges with eight FeSm2YFe9 cuboctahedra, and faces with ten FeSmYFe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSmFe17 by Materials Project

SmNdFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.29 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.05–3.30 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Nd, and ten 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 one Sm, one Nd, and ten Fe atoms to form FeNdSmFe10 cuboctahedra that share corners with fourteen FeNdSm2Fe9 cuboctahedra, edges with six FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. All Fe–Fe bond lengths are 2.65 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm, one Nd, and nine Fe atoms to form FeNdSm2Fe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded to one Sm, two equivalent Nd, and nine Fe atoms to form FeNd2SmFe9 cuboctahedra that share corners with fifteen FeNdSmFe10 cuboctahedra, edges with eight FeNdSm2Fe9 cuboctahedra, and faces with ten FeNdSmFe10 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ga5Fe12 by Materials Project

Sm2Fe12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to fifteen Fe and four Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.37 Å. There are one shorter (3.22 Å) and three longer (3.41 Å) Sm–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, and four Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.65 Å. There are two shorter (2.51 Å) and two longer (2.91 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, and three Ga atoms to form distorted FeSm3Ga3Fe6 cuboctahedra that share corners with five equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with three equivalent GaSm2Ga2Fe8 cuboctahedra, edges with five equivalent FeSm3Ga3Fe6 cuboctahedra, faces with three equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with seven equivalent FeSm3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. There are two shorter (2.52 Å) and one longer (2.72 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted GaSm2Ga2Fe8 cuboctahedra that share corners with four equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with six equivalent FeSm3Ga3Fe6 cuboctahedra, faces with four equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with six equivalent FeSm3Ga3Fe6 cuboctahedra. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, and four Ga atoms. The Ga–Ga bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Sm7Se12 by Materials Project

Cs3Sm7Se12 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 Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.98 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.86–3.09 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.89–3.06 Å. In the third Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sm–Se bond distances ranging from 2.92–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.87–3.07 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.88–3.10 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with four SeSm5 square pyramids, a cornercorner with one SeCsSm4 trigonal bipyramid, and edges with three SeSm5 square pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the seventh Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with two equivalent SeCsSm4 trigonal bipyramids, edges with four SeCs2Sm3 square pyramids, and an edgeedge with one SeCsSm4 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the ninth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids, edges with four SeCs2Sm3 square pyramids, and edges with two equivalent SeCsSm4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids and edges with three SeSm5 square pyramids. In the eleventh Se2- site, Se2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted SeCsSm4 trigonal bipyramids that share corners with three SeCs2Sm3 square pyramids, corners with two equivalent SeCsSm4 trigonal bipyramids, and edges with three SeCs2Sm3 square pyramids. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Sm3+ atoms.

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

SmY(CoNi)2 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Co, and six equivalent Ni atoms. There are two shorter (3.13 Å) and two longer (3.14 Å) Sm–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.02 Å) Sm–Co bond lengths. There are four shorter (2.96 Å) and two longer (3.05 Å) Sm–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four equivalent Sm, six equivalent Co, and six equivalent Ni atoms. All Y–Co bond lengths are 3.01 Å. There are four shorter (2.96 Å) and two longer (3.06 Å) Y–Ni bond lengths. Co is bonded to three equivalent Sm, three equivalent Y, two equivalent Co, and four equivalent Ni atoms to form CoSm3Y3Co2Ni4 cuboctahedra that share corners with eight equivalent NiSm3Y3Co4Ni2 cuboctahedra, corners with ten equivalent CoSm3Y3Co2Ni4 cuboctahedra, edges with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, faces with six equivalent CoSm3Y3Co2Ni4 cuboctahedra, and faces with twelve equivalent NiSm3Y3Co4Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Co–Co bond lengths. All Co–Ni bond lengths are 2.57 Å. Ni is bonded to three equivalent Sm, three equivalent Y, four equivalent Co, and two equivalent Ni atoms to form NiSm3Y3Co4Ni2 cuboctahedra that share corners with eight equivalent CoSm3Y3Co2Ni4 cuboctahedra, corners with ten equivalent NiSm3Y3Co4Ni2 cuboctahedra, edges with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, faces with six equivalent NiSm3Y3Co4Ni2 cuboctahedra, and faces with twelve equivalent CoSm3Y3Co2Ni4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on SmGdCo17 by Materials Project

GdSmCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Gd–Co bond distances ranging from 2.99–3.23 Å. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.99–3.24 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Gd, one Sm, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmGdCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.67 Å. In the second Co site, Co is bonded to one Gd, two equivalent Sm, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSm2GdCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the third Co site, Co is bonded to two equivalent Gd, one Sm, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSmGd2Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Gd, one Sm, and ten Co atoms to form CoSmGdCo10 cuboctahedra that share corners with twenty-two CoSmGdCo10 cuboctahedra, edges with ten CoSm2GdCo9 cuboctahedra, and faces with eighteen CoSmGdCo10 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Gd and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2FeSi3 by Materials Project

Sm2FeSi3 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 Fe and nine Si atoms to form a mixture of edge and face-sharing SmFe3Si9 cuboctahedra. All Sm–Fe bond lengths are 3.09 Å. There are three shorter (3.09 Å) and six longer (3.17 Å) Sm–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Fe–Si bond lengths are 2.32 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 2.32 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms.

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DOE OSTI2020

Materials Data on PrSmCo17 by Materials Project

SmPrCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 3.00–3.23 Å. Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.00–3.26 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, one Pr, and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.65 Å. In the second Co site, Co is bonded to two equivalent Sm, one Pr, and nine Co atoms to form CoPrSm2Co9 cuboctahedra that share corners with fifteen CoPrSm2Co9 cuboctahedra, edges with eight CoPrSmCo10 cuboctahedra, and faces with ten CoPrSm2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the third Co site, Co is bonded to one Sm, two equivalent Pr, and nine Co atoms to form CoPr2SmCo9 cuboctahedra that share corners with fifteen CoPrSm2Co9 cuboctahedra, edges with eight CoPrSmCo10 cuboctahedra, and faces with ten CoPrSm2Co9 cuboctahedra. There are two shorter (2.41 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Sm, one Pr, and ten Co atoms to form CoPrSmCo10 cuboctahedra that share corners with fourteen CoPrSmCo10 cuboctahedra, edges with six CoPrSm2Co9 cuboctahedra, and faces with ten CoPrSm2Co9 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmYCo17 by Materials Project

SmYCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.24 Å. Y is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.98–3.22 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, one Y, and nine Co atoms to form CoSm2YCo9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the second Co site, Co is bonded to one Sm, two equivalent Y, and nine Co atoms to form CoSmY2Co9 cuboctahedra that share corners with twenty-three CoSm2YCo9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with twenty CoSm2YCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the third Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmYCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.66 Å. In the fourth Co site, Co is bonded to one Sm, one Y, and ten Co atoms to form CoSmYCo10 cuboctahedra that share corners with twenty-two CoSmY2Co9 cuboctahedra, edges with ten CoSmY2Co9 cuboctahedra, and faces with eighteen CoSm2YCo9 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Y and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMnCo3Cu by Materials Project

SmMnCo3Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Mn, twelve equivalent Co, and three equivalent Cu atoms. All Sm–Mn bond lengths are 2.89 Å. All Sm–Co bond lengths are 3.22 Å. All Sm–Cu bond lengths are 2.89 Å. Mn is bonded to three equivalent Sm, six equivalent Co, and three equivalent Cu atoms to form distorted MnSm3Co6Cu3 cuboctahedra that share corners with nine equivalent CuSm3Mn3Co6 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with two equivalent MnSm3Co6Cu3 cuboctahedra, faces with three equivalent CuSm3Mn3Co6 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra. All Mn–Co bond lengths are 2.49 Å. All Mn–Cu bond lengths are 2.89 Å. Co is bonded to four equivalent Sm, two equivalent Mn, four equivalent Co, and two equivalent Cu atoms to form distorted CoSm4Mn2Co4Cu2 cuboctahedra that share corners with four equivalent MnSm3Co6Cu3 cuboctahedra, corners with four equivalent CuSm3Mn3Co6 cuboctahedra, corners with sixteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra, faces with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with six equivalent CuSm3Mn3Co6 cuboctahedra, and faces with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.48 Å. Cu is bonded to three equivalent Sm, three equivalent Mn, and six equivalent Co atoms to form CuSm3Mn3Co6 cuboctahedra that share corners with nine equivalent MnSm3Co6Cu3 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent CuSm3Mn3Co6 cuboctahedra, faces with two equivalent CuSm3Mn3Co6 cuboctahedra, faces with three equivalent MnSm3Co6Cu3 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗