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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.

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Materials Data on Sm2AlGe3 by Materials Project

Sm2AlGe3 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 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Sm–Al bond lengths are 3.43 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.35 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to three equivalent Al and seven Ge atoms. There are one shorter (3.30 Å) and two longer (3.39 Å) Sm–Al bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.03–3.13 Å. Al is bonded to five Sm and four Ge atoms to form distorted face-sharing AlSm5Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.58–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Sm and three equivalent Al atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, one Al, and two equivalent Ge atoms.

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Materials Data on Sm2(MnBi2)3 by Materials Project

Sm2(MnBi2)3 crystallizes in the monoclinic P2_1/m 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 nine Bi atoms. There are a spread of Sm–Bi bond distances ranging from 3.28–3.67 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Sm–Bi bond distances ranging from 3.30–3.59 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to four Mn and five Bi atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.79–3.11 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three Mn and four Bi atoms. The Mn–Mn bond length is 2.77 Å. There are a spread of Mn–Bi bond distances ranging from 2.81–2.89 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to three Mn and six Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.97–3.14 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to three equivalent Sm and four Mn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Sm and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.42 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Sm and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to three Sm, three Mn, and two equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Sm and one Mn atom. In the sixth Bi site, Bi is bonded in a 7-coordinate geometry to four Sm and three Mn atoms.

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Materials Data on SmGaCo by Materials Project

SmCoGa crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to four Co and six Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.66–3.06 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.33 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to four Co and six Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.65–3.06 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Sm, two equivalent Co, and three equivalent Ga atoms. Both Co–Co bond lengths are 2.48 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to four Sm, two equivalent Co, and three equivalent Ga atoms. Both Co–Co bond lengths are 2.48 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Sm and three equivalent Co atoms. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Sm and three equivalent Co atoms.

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Materials Data on NaSm2Cl6 by Materials Project

NaSm2Cl6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.90–3.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.96 Å) and three longer (2.98 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.97 Å) and three longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–3.22 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–3.26 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Sm+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra.

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Materials Data on SmGe2Pt by Materials Project

SmPtGe2 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 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Sm–Pt bond lengths are 3.30 Å. There are four shorter (3.30 Å) and six longer (3.40 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Sm–Pt bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.05–3.08 Å. Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

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Materials Data on Sm2Mg by Materials Project

MgSm2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Sm atoms. There are a spread of Mg–Sm bond distances ranging from 3.33–3.39 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Sm atoms. There are two shorter (3.68 Å) and two longer (3.69 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Mg and ten Sm atoms. There are four shorter (3.46 Å) and two longer (3.77 Å) Sm–Sm bond lengths.

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Materials Data on Sm2Mn12P7 by Materials Project

Sm2Mn12P7 crystallizes in the monoclinic Pm 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 P atoms. All Sm–P bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six P atoms. All Sm–P bond lengths are 2.88 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the fifth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the sixth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.29 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the eighth Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the ninth Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to nine Mn atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms.

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Materials Data on Sm3Mg by Materials Project

MgSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Sm atoms to form MgSm12 cuboctahedra that share corners with four equivalent MgSm12 cuboctahedra, corners with eight equivalent SmSm8Mg4 cuboctahedra, edges with eight equivalent MgSm12 cuboctahedra, edges with sixteen equivalent SmSm8Mg4 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with fourteen SmSm8Mg4 cuboctahedra. There are four shorter (3.51 Å) and eight longer (3.53 Å) Mg–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Mg and eight equivalent Sm atoms to form SmSm8Mg4 cuboctahedra that share corners with four equivalent SmSm8Mg4 cuboctahedra, corners with eight equivalent MgSm12 cuboctahedra, edges with twenty-four SmSm8Mg4 cuboctahedra, faces with six equivalent MgSm12 cuboctahedra, and faces with twelve SmSm8Mg4 cuboctahedra. All Sm–Sm bond lengths are 3.53 Å. In the second Sm site, Sm is bonded to four equivalent Mg and eight Sm atoms to form SmSm8Mg4 cuboctahedra that share corners with twelve equivalent SmSm8Mg4 cuboctahedra, edges with eight equivalent MgSm12 cuboctahedra, edges with sixteen SmSm8Mg4 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with fourteen SmSm8Mg4 cuboctahedra. All Sm–Sm bond lengths are 3.51 Å.

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Materials Data on Sm5Rh4 by Materials Project

Sm5Rh4 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 Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.87–3.05 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.94–3.37 Å. In the third Sm site, Sm is bonded to six Rh atoms to form distorted corner-sharing SmRh6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sm–Rh bond distances ranging from 2.80–3.28 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm and one Rh atom. The Rh–Rh bond length is 2.72 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm and one Rh atom.

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Materials Data on Sm5Pb4 by Materials Project

Sm5Pb4 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 Pb atoms to form a mixture of distorted corner, edge, and face-sharing SmPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Sm–Pb bond distances ranging from 3.18–3.37 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Sm–Pb bond distances ranging from 3.23–3.98 Å. In the third Sm site, Sm is bonded to six Pb atoms to form a mixture of corner and face-sharing SmPb6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sm–Pb bond distances ranging from 3.21–3.34 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sm atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Sm atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sm atoms.

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Materials Data on Sm6Al43V4 by Materials Project

Sm6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one V, and fifteen Al atoms. The Sm–Sm bond length is 3.46 Å. The Sm–V bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.50 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.82 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one V, and seven Al atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.91 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlSm3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

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Materials Data on Sm6Ge3Se14 by Materials Project

Sm6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.30 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the third Ge4+ site, Ge4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.80 Å) and three longer (2.85 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom.

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Materials Data on SmGe2Ir by Materials Project

SmIrGe2 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 four equivalent Ir and ten Ge atoms. All Sm–Ir bond lengths are 3.22 Å. There are a spread of Sm–Ge bond distances ranging from 3.31–3.44 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. All Sm–Ir bond lengths are 3.28 Å. There are a spread of Sm–Ge bond distances ranging from 2.99–3.50 Å. Ir is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Sm and two equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Ga3Ni by Materials Project

Sm2NiGa3 crystallizes in the monoclinic Cm 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 nine Ga atoms. There are one shorter (3.18 Å) and two longer (3.25 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.00–3.28 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.03–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Sm and four Ga atoms. There are three shorter (2.49 Å) and one longer (2.80 Å) Ni–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Ni, and three Ga atoms. There are two shorter (2.61 Å) and one longer (2.95 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Ni, and three Ga atoms.

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Materials Data on Tb3SmFe34 by Materials Project

Tb3SmFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. In the third Tb site, Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.02–3.28 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSmFe10 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 to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the third Fe site, Fe is bonded to one Tb, one Sm, and ten Fe atoms to form FeTbSmFe10 cuboctahedra that share corners with fourteen FeTb2SmFe9 cuboctahedra, edges with six FeTb2SmFe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded to two Tb and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.76 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.77 Å. In the eleventh 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 twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.42 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the sixteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Tb, one Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2SmFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the eighteenth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb2SmFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Tb, one Sm, and nine Fe atoms to form FeTb2SmFe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTbSm2Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Tb, two equivalent Sm, and nine Fe atoms to form a mixture of edge, face, and corner-sharing FeTbSm2Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Tb and nine Fe atoms to form FeTb3Fe9 cuboctahedra that share corners with fifteen FeTb2SmFe9 cuboctahedra, edges with eight FeTb3Fe9 cuboctahedra, and faces with ten FeTb3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga3Cu by Materials Project

Sm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 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 Cu and nine Ga atoms. All Sm–Cu bond lengths are 2.97 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 3.24 Å. There are six shorter (3.03 Å) and three longer (3.44 Å) Sm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Sm and four Ga atoms. There are three shorter (2.58 Å) and one longer (3.16 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Fe13Pb by Materials Project

Sm6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.25 Å. The Sm–Pb bond length is 3.40 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.29 Å. Both Sm–Pb bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗