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DOE OSTI2020

Materials Data on Sm2ReC2 by Materials Project

Sm2ReC2 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 rectangular see-saw-like geometry to four C4- atoms. There are a spread of Sm–C bond distances ranging from 2.60–2.81 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to five C4- atoms to form a mixture of corner and edge-sharing SmC5 square pyramids. There are a spread of Sm–C bond distances ranging from 2.56–2.65 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.92–2.05 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four Sm+2.50+ and two equivalent Re3+ atoms to form a mixture of corner and edge-sharing CSm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. In the second C4- site, C4- is bonded to five Sm+2.50+ and one Re3+ atom to form a mixture of corner and edge-sharing CSm5Re octahedra. The corner-sharing octahedra tilt angles range from 4–42°.

36 MATERIALS SCIENCE↗
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Materials Data on SmAl by Materials Project

SmAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.43 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Sm and two equivalent Al atoms. Both Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded to eight Sm and four Al atoms to form a mixture of distorted corner, edge, and face-sharing AlSm8Al4 cuboctahedra. Both Al–Al bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3(Ge3Pd10)2 by Materials Project

Sm3(Pd10Ge3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to sixteen Pd atoms to form distorted SmPd16 tetrahedra that share edges with six equivalent SmPd16 tetrahedra, edges with twelve equivalent PdSmGe3Pd6 tetrahedra, faces with four equivalent SmPd12 cuboctahedra, and faces with four equivalent PdSmGe3Pd6 tetrahedra. There are four shorter (2.86 Å) and twelve longer (3.42 Å) Sm–Pd bond lengths. In the second Sm site, Sm is bonded to twelve equivalent Pd atoms to form SmPd12 cuboctahedra that share edges with twenty-four equivalent PdSmGe3Pd6 tetrahedra and faces with eight equivalent SmPd16 tetrahedra. All Sm–Pd bond lengths are 3.08 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Sm, six equivalent Pd, and three equivalent Ge atoms to form PdSmGe3Pd6 tetrahedra that share corners with three equivalent PdSmGe3Pd6 tetrahedra, edges with three equivalent SmPd12 cuboctahedra, edges with three equivalent SmPd16 tetrahedra, edges with three equivalent PdSmGe3Pd6 tetrahedra, a faceface with one SmPd16 tetrahedra, and faces with six equivalent PdSmGe3Pd6 tetrahedra. All Pd–Pd bond lengths are 3.08 Å. All Pd–Ge bond lengths are 2.53 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three Sm, nine Pd, and two equivalent Ge atoms. There are one shorter (2.71 Å) and four longer (3.08 Å) Pd–Pd bond lengths. Both Pd–Ge bond lengths are 2.49 Å. Ge is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Fe17C by Materials Project

Sm2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.33 Å. The Sm–C bond length is 2.55 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with fourteen FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm3Fe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.85 Å. In the seventh Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. The Fe–Fe bond length is 2.49 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3HoS4 by Materials Project

HoSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded to six equivalent S atoms to form HoS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ho–S bond lengths are 2.75 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent HoS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.82 Å) and three longer (2.86 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.82 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Ho and three equivalent Sm atoms to form a mixture of corner and edge-sharing SSm3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Sm atoms to form a mixture of corner and edge-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Te(Mo3O22)2 by Materials Project

Sm2Te(Mo3O20)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Sm2Te(Mo3O20)2 sheet oriented in the (0, 0, 1) direction. In the Sm2Te(Mo3O20)2 sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.79 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.51 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.47 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.11 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Mo, one Te, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a linear geometry to one Sm and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sm and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sm and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sm5Ga3 by Materials Project

Ga3Sm5 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 4-coordinate geometry to six Ga atoms. There are four shorter (3.10 Å) and two longer (3.63 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to five Ga atoms to form a mixture of distorted edge, face, and corner-sharing SmGa5 trigonal bipyramids. There are a spread of Sm–Ga bond distances ranging from 3.14–3.24 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Sm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Ga–Ga bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Fe17C2 by Materials Project

Sm2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.38 Å. Both Sm–C bond lengths are 2.54 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two equivalent FeSm3Fe9 cuboctahedra, faces with ten FeSm3Fe9 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.44 Å. In the sixth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. Both Fe–Fe bond lengths are 2.48 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–C bond length is 1.86 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2Fe10 cuboctahedra, and faces with six FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.18 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.61 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.52 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.56 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga5Au3 by Materials Project

Sm2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.25 Å) and two longer (3.47 Å) Sm–Au bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.37–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Sm, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.45 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Sm, four equivalent Au, and four equivalent Ga atoms to form AuSm4Ga4Au4 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra. All Au–Ga bond lengths are 3.07 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with eight equivalent AuSm4Ga4Au4 cuboctahedra, corners with eight GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Au8 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent AuSm4Ga4Au4 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Sm, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Sm and eight Au atoms to form distorted GaSm4Au8 cuboctahedra that share corners with sixteen GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mn17C2 by Materials Project

Sm2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted bent 120 degrees geometry to nine Mn and two equivalent C atoms. There are a spread of Sm–Mn bond distances ranging from 3.00–3.42 Å. Both Sm–C bond lengths are 2.53 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Sm and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.34–2.70 Å. In the second Mn site, Mn is bonded to two equivalent Sm and ten Mn atoms to form distorted MnSm2Mn10 cuboctahedra that share corners with four MnSm2Mn10 cuboctahedra, corners with four equivalent CSm2Mn4 octahedra, edges with three MnSm2Mn10 cuboctahedra, edges with two equivalent CSm2Mn4 octahedra, and faces with three MnSm2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Mn–Mn bond distances ranging from 2.41–2.68 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.41–2.58 Å. The Mn–C bond length is 1.89 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.68 Å. The Mn–C bond length is 1.90 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Sm and nine Mn atoms. Both Mn–Mn bond lengths are 2.44 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Sm and ten Mn atoms. In the seventh Mn site, Mn is bonded to two equivalent Sm and ten Mn atoms to form distorted MnSm2Mn10 cuboctahedra that share corners with four MnSm2Mn10 cuboctahedra, corners with two equivalent CSm2Mn4 octahedra, edges with two equivalent MnSm2Mn10 cuboctahedra, faces with four MnSm2Mn10 cuboctahedra, and faces with two equivalent CSm2Mn4 octahedra. The corner-sharing octahedral tilt angles are 48°. C is bonded to two equivalent Sm and four Mn atoms to form CSm2Mn4 octahedra that share corners with six MnSm2Mn10 cuboctahedra, corners with two equivalent CSm2Mn4 octahedra, edges with two equivalent MnSm2Mn10 cuboctahedra, and faces with two equivalent MnSm2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mn2Ga2Fe13C by Materials Project

Sm2Mn2Fe13Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. The Sm–Ga bond length is 3.05 Å. The Sm–C bond length is 2.55 Å. Mn is bonded in a distorted q6 geometry to eight Fe and two equivalent Ga atoms. There are a spread of Mn–Fe bond distances ranging from 2.44–2.48 Å. Both Mn–Ga bond lengths are 2.60 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, one Ga, and one C atom. There are two shorter (2.52 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, one Mn, seven Fe, and one Ga atom to form distorted FeSm3MnGaFe7 cuboctahedra that share corners with eight FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3MnGaFe7 cuboctahedra, faces with five FeSm3MnGaFe7 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. The Fe–Ga bond length is 2.63 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Ga bond lengths are 2.77 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Ga atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3MnGaFe7 cuboctahedra, and faces with four equivalent FeSm3MnGaFe7 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 2-coordinate geometry to one Sm, two equivalent Mn, ten Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Ga2Fe8 cuboctahedra and faces with four equivalent FeSm3MnGaFe7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSm3S4 by Materials Project

Sm3PrS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent PrS6 octahedra, edges with three equivalent PrS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.83 Å) and three longer (2.85 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.85 Å. Pr is bonded to six equivalent S atoms to form PrS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent SmS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pr–S bond lengths are 2.90 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of edge and corner-sharing SPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17N by Materials Project

Sm2Fe17N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to fourteen Fe and one N atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.31 Å. The Sm–N bond length is 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. The Fe–N bond length is 1.87 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, an edgeedge with one NSm2Fe4 octahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. In the third Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with twelve FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.47 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one N atom. There are two shorter (2.56 Å) and one longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the sixth Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with seven FeSm2Fe10 cuboctahedra, faces with fourteen FeSm2Fe10 cuboctahedra, and a faceface with one NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Al3Rh)3 by Materials Project

Sm2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Sm–Rh bond distances ranging from 3.45–3.49 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.17 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.58–2.63 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.59–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Al2Fe15C by Materials Project

Sm2Fe15Al2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Al, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.02–3.34 Å. The Sm–Al bond length is 3.09 Å. The Sm–C bond length is 2.56 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Al, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.60 Å. The Fe–Al bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form distorted FeSm3AlFe8 cuboctahedra that share corners with eight FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3AlFe8 cuboctahedra, faces with five FeSm3AlFe8 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.70 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with four equivalent FeSm3AlFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3AlFe8 cuboctahedra, and faces with four equivalent FeSm3AlFe8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe and two equivalent Al atoms. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Al, and one C atom. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Al bond lengths are 2.77 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. The Fe–Fe bond length is 2.45 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Fe–Al bond lengths. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3AlFe8 cuboctahedra and faces with four equivalent FeSm3AlFe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3YS4 by Materials Project

Sm3YS4 is Caswellsilverite-like structured and 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 to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent YS6 octahedra, edges with three equivalent YS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.82–2.86 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.82 Å) and two longer (2.83 Å) Sm–S bond lengths. Y is bonded to six S atoms to form YS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent YS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.77 Å) and four longer (2.78 Å) Y–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four Sm and two equivalent Y atoms to form a mixture of edge and corner-sharing SSm4Y2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to five Sm and one Y atom to form a mixture of edge and corner-sharing SSm5Y octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSm3S4 by Materials Project

Sm3CeS4 is Caswellsilverite-like structured and 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 to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–S bond distances ranging from 2.82–2.85 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.84 Å) Sm–S bond lengths. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent CeS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.83 Å) and four longer (2.84 Å) Ce–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four Sm and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to five Sm and one Ce atom to form a mixture of edge and corner-sharing SCeSm5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗