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Materials Data on Sm6Al39Cr8 by Materials Project

Sm6Cr8Al39 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, three Cr, and thirteen Al atoms. The Sm–Sm bond length is 3.45 Å. There are two shorter (3.24 Å) and one longer (3.52 Å) Sm–Cr bond lengths. There are a spread of Sm–Al bond distances ranging from 3.04–3.44 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlSm2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.76 Å. In the third Cr site, Cr is bonded to three equivalent Sm and nine Al atoms to form CrSm3Al9 cuboctahedra that share corners with three equivalent CrSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9Cr cuboctahedra, faces with two equivalent CrSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.64–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Cr, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three Cr, and seven Al atoms. There are one shorter (2.90 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one Cr, and nine Al atoms to form distorted AlSm2Al9Cr cuboctahedra that share a cornercorner with one AlSm2Al9Cr cuboctahedra, an edgeedge with one AlSm2Al9Cr cuboctahedra, edges with two equivalent CrSm3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å.

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Materials Data on Sm6Cu8P8O3 by Materials Project

Sm6Cu8P8O3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sm+2.33+ sites. In the first Sm+2.33+ site, Sm+2.33+ is bonded in a 3-coordinate geometry to four equivalent P2- and three O2- atoms. There are two shorter (3.09 Å) and two longer (3.19 Å) Sm–P bond lengths. There are one shorter (2.25 Å) and two longer (2.35 Å) Sm–O bond lengths. In the second Sm+2.33+ site, Sm+2.33+ is bonded to eight equivalent P2- atoms to form SmP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent SmP8 hexagonal bipyramids. There are six shorter (3.00 Å) and two longer (3.01 Å) Sm–P bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.39 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to four equivalent Sm+2.33+, four Cu1+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm+2.33+ and four Cu1+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

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Materials Data on Sm6Al39V8 by Materials Project

Sm6V8Al39 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, three V, and thirteen Al atoms. The Sm–Sm bond length is 3.56 Å. There are two shorter (3.26 Å) and one longer (3.49 Å) Sm–V bond lengths. There are a spread of Sm–Al bond distances ranging from 3.05–3.47 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share faces with six equivalent AlSm2Al9V cuboctahedra. There are six shorter (2.67 Å) and six longer (2.81 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 2.52–2.76 Å. In the third V site, V is bonded to three equivalent Sm and nine Al atoms to form VSm3Al9 cuboctahedra that share corners with three equivalent VSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9V cuboctahedra, faces with two equivalent VSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9V cuboctahedra. There are a spread of V–Al bond distances ranging from 2.69–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two V, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.11 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent V, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three V, and seven Al atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent V and ten Al atoms. There are two shorter (2.87 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one V, and nine Al atoms to form distorted AlSm2Al9V cuboctahedra that share a cornercorner with one AlSm2Al9V cuboctahedra, an edgeedge with one AlSm2Al9V cuboctahedra, edges with two equivalent VSm3Al9 cuboctahedra, faces with three VAl12 cuboctahedra, and faces with four equivalent AlSm2Al9V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.95 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å.

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Materials Data on SmInCu by Materials Project

SmCuIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are a spread of Sm–Cu bond distances ranging from 3.04–3.19 Å. There are two shorter (3.24 Å) and four longer (3.41 Å) Sm–In bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are four shorter (3.04 Å) and one longer (3.18 Å) Sm–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.42 Å) Sm–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Sm and three In atoms. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Sm and six In atoms. All Cu–In bond lengths are 2.76 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sm and four Cu atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmPdPb by Materials Project

SmPdPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sm–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.19 Å. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Pb atoms. All Pd–Pb bond lengths are 2.96 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sm and six Pb atoms. All Pd–Pb bond lengths are 2.88 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm6Fe13Sn by Materials Project

Sm6Fe13Sn 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 Sn atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.25 Å. The Sm–Sn bond length is 3.35 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.30 Å. Both Sm–Sn bond lengths are 3.36 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 corner and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 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 corner and face-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Sm atoms.

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Materials Data on Sm6Ti4Al43 by Materials Project

Sm6Ti4Al43 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 Ti, and fifteen Al atoms. The Sm–Sm bond length is 3.53 Å. The Sm–Ti bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.52 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.63–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.03 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.01 Å. In the third 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 2.82–3.16 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Ti, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlSm3Al9 cuboctahedra.

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Materials Data on Sm6Nb4Al43 by Materials Project

Sm6Nb4Al43 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 Nb, and fifteen Al atoms. The Sm–Sm bond length is 3.49 Å. The Sm–Nb bond length is 3.55 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.52 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbSm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.90 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Sm and ten Al atoms to form distorted NbSm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.14 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Nb, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.90 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbSm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlSm3Al9 cuboctahedra, and faces with three equivalent NbSm2Al10 cuboctahedra.

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Materials Data on Sm2In by Materials Project

Sm2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eight Sm and six equivalent In atoms. There are two shorter (3.46 Å) and six longer (3.64 Å) Sm–Sm bond lengths. All Sm–In bond lengths are 3.64 Å. In the second Sm site, Sm is bonded to six equivalent Sm and five equivalent In atoms to form a mixture of distorted face and corner-sharing SmSm6In5 trigonal bipyramids. There are three shorter (3.20 Å) and two longer (3.46 Å) Sm–In bond lengths. In is bonded in a 11-coordinate geometry to eleven Sm atoms.

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Materials Data on Sm2Ge2Ru by Materials Project

Sm2RuGe2 crystallizes in the monoclinic C2/m 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 two equivalent Ru and six Ge atoms. Both Sm–Ru bond lengths are 3.37 Å. There are a spread of Sm–Ge bond distances ranging from 2.96–3.34 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Sm–Ru bond distances ranging from 3.13–3.29 Å. There are a spread of Sm–Ge bond distances ranging from 3.00–3.49 Å. Ru is bonded in a 4-coordinate geometry to six Sm and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm, one Ru, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.91 Å.

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Materials Data on Sm2Tl by Materials Project

Sm2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eight Sm and six equivalent Tl atoms. There are two shorter (3.44 Å) and six longer (3.62 Å) Sm–Sm bond lengths. All Sm–Tl bond lengths are 3.62 Å. In the second Sm site, Sm is bonded to six equivalent Sm and five equivalent Tl atoms to form a mixture of distorted corner and face-sharing SmSm6Tl5 trigonal bipyramids. There are three shorter (3.19 Å) and two longer (3.44 Å) Sm–Tl bond lengths. Tl is bonded in a 11-coordinate geometry to eleven Sm atoms.

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Materials Data on Sm2Co7 by Materials Project

Sm2Co7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.16 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.25 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Sm and six equivalent Co atoms to form CoSm6Co6 cuboctahedra that share corners with twelve equivalent CoSm5Co7 cuboctahedra, edges with six equivalent CoSm6Co6 cuboctahedra, and faces with eighteen equivalent CoSm5Co7 cuboctahedra. All Co–Co bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–Co bond lengths. 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 CoSm5Co7 cuboctahedra, edges with ten CoSm5Co7 cuboctahedra, and faces with ten CoSm4Co8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Sm and seven Co atoms to form distorted CoSm5Co7 cuboctahedra that share corners with seventeen CoSm6Co6 cuboctahedra, edges with eight CoSm4Co8 cuboctahedra, and faces with fourteen CoSm6Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Co–Co bond lengths.

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Materials Data on Sm2IO2 by Materials Project

Sm2O2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. There are one shorter (2.23 Å) and two longer (2.28 Å) Sm–O bond lengths. There are one shorter (3.38 Å) and two longer (3.55 Å) Sm–I bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.42 Å. Both Sm–I bond lengths are 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five Sm+2.50+ atoms.

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Materials Data on Ba9Sm6Cl34 by Materials Project

Ba9Sm6Cl34 crystallizes in the tetragonal I4/m 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 3.13–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. 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 Cl1- atoms. All Sm–Cl bond lengths are 2.87 Å. In the second Sm+2.67+ site, 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 2.80–2.92 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sm+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted edge and corner-sharing ClBa3Sm tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of edge and corner-sharing ClBa2Sm2 tetrahedra.

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Materials Data on Sm2B5 by Materials Project

Sm2B5 crystallizes in the monoclinic P2_1/c 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 twelve B atoms. There are a spread of Sm–B bond distances ranging from 2.65–2.92 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Sm–B bond distances ranging from 2.66–3.09 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Sm and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sm and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.84 Å. In the third B site, B is bonded in a 3-coordinate geometry to six Sm and three B atoms. The B–B bond length is 1.84 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sm and five B atoms. The B–B bond length is 1.68 Å. In the fifth B site, B is bonded in a 8-coordinate geometry to six Sm and two B atoms. The B–B bond length is 1.66 Å.

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Materials Data on Sm4Mg3Co2 by Materials Project

Mg3Sm4Co2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Mg, eight Sm, and one Co atom. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Sm bond distances ranging from 3.33–3.56 Å. The Mg–Co bond length is 3.12 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Sm and two equivalent Co atoms. There are four shorter (3.23 Å) and four longer (3.44 Å) Mg–Sm bond lengths. Both Mg–Co bond lengths are 3.07 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to six Mg and four equivalent Co atoms. There are two shorter (2.90 Å) and two longer (2.97 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a distorted L-shaped geometry to six Mg and two equivalent Co atoms. Both Sm–Co bond lengths are 2.73 Å. Co is bonded in a 9-coordinate geometry to two Mg, six Sm, and one Co atom. The Co–Co bond length is 2.33 Å.

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DOE OSTI2020

Materials Data on Li5Sm3(SbO6)2 by Materials Project

Li5Sm3(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.43 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.16 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.52 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.71 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.52 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–O bond distances ranging from 1.88–1.95 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.26 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.88–1.96 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.75 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.15 Å. There are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.58 Å. In the fourth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.64 Å. In the fifth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.66 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.66 Å. In the seventh Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. In the eighth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.67 Å. In the ninth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.60 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.81 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.62 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiSm2Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiSm2Sb tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted octahedral geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the forty-fir

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2CuAs3O by Materials Project

Sm2CuAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 4-coordinate geometry to four As+1.33- and four equivalent O2- atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Sm–As bond lengths. There are two shorter (2.30 Å) and two longer (2.31 Å) Sm–O bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 8-coordinate geometry to eight As+1.33- atoms. There are a spread of Sm–As bond distances ranging from 3.01–3.18 Å. Cu1+ is bonded to four equivalent As+1.33- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.53 Å. There are three inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 6-coordinate geometry to four Sm+2.50+ and four equivalent As+1.33- atoms. There are two shorter (2.61 Å) and two longer (3.06 Å) As–As bond lengths. In the second As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four Sm+2.50+ and four equivalent As+1.33- atoms. In the third As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four equivalent Sm+2.50+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Sm+2.50+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗