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DOE OSTI2020

Materials Data on BaSm3 by Materials Project

BaSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Sm atoms to form BaSm12 cuboctahedra that share corners with twelve equivalent BaSm12 cuboctahedra, edges with twenty-four equivalent SmBa4Sm8 cuboctahedra, faces with six equivalent BaSm12 cuboctahedra, and faces with twelve equivalent SmBa4Sm8 cuboctahedra. All Ba–Sm bond lengths are 3.78 Å. Sm is bonded to four equivalent Ba and eight equivalent Sm atoms to form SmBa4Sm8 cuboctahedra that share corners with twelve equivalent SmBa4Sm8 cuboctahedra, edges with eight equivalent BaSm12 cuboctahedra, edges with sixteen equivalent SmBa4Sm8 cuboctahedra, faces with four equivalent BaSm12 cuboctahedra, and faces with fourteen equivalent SmBa4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.78 Å.

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Materials Data on Sm3SiS6Cl by Materials Project

Sm3SiS6Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. The Sm–Cl bond length is 2.90 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.74–3.16 Å. The Sm–Cl bond length is 2.88 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.09 Å. There are one shorter (2.85 Å) and one longer (3.14 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Sm3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmAl5 by Materials Project

SmAl5 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of Sm–Al bond distances ranging from 3.19–3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm and four Al atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Sm and six Al atoms. All Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded to four equivalent Sm and eight Al atoms to form a mixture of edge, corner, and face-sharing AlSm4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.86 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to three equivalent Sm and six Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmZnNi by Materials Project

SmNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.87 Å) and one longer (2.95 Å) Sm–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.19 Å) Sm–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.55 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.79 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Sm, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
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Materials Data on PmSm3 by Materials Project

Sm3Pm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Pm atoms to form SmPm4Sm8 cuboctahedra that share corners with four equivalent PmSm12 cuboctahedra, corners with fourteen equivalent SmPm4Sm8 cuboctahedra, edges with six equivalent PmSm12 cuboctahedra, edges with twelve equivalent SmPm4Sm8 cuboctahedra, faces with four equivalent PmSm12 cuboctahedra, and faces with sixteen equivalent SmPm4Sm8 cuboctahedra. There are six shorter (3.65 Å) and two longer (3.67 Å) Sm–Sm bond lengths. All Sm–Pm bond lengths are 3.66 Å. Pm is bonded to twelve equivalent Sm atoms to form PmSm12 cuboctahedra that share corners with six equivalent PmSm12 cuboctahedra, corners with twelve equivalent SmPm4Sm8 cuboctahedra, edges with eighteen equivalent SmPm4Sm8 cuboctahedra, faces with eight equivalent PmSm12 cuboctahedra, and faces with twelve equivalent SmPm4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SmCdAu by Materials Project

SmAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.12 Å) and one longer (3.25 Å) Sm–Au bond lengths. There are two shorter (3.30 Å) and four longer (3.46 Å) Sm–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Au–Cd bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Au–Cd bond lengths are 2.99 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sm and four Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Fe17B3 by Materials Project

Sm2Fe17B3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent B atoms. There are one shorter (3.10 Å) and three longer (3.36 Å) Sm–Fe bond lengths. All Sm–B bond lengths are 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent BSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent BSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one B atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–B bond length is 1.94 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one B atom. The Fe–Fe bond length is 2.67 Å. The Fe–B bond length is 1.97 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. B is bonded to two equivalent Sm and four Fe atoms to form BSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent BSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
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Materials Data on SmSi3Ir by Materials Project

SmIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.36 Å) and one longer (3.39 Å) Sm–Ir bond lengths. There are a spread of Sm–Si bond distances ranging from 3.11–3.37 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Sm and five Si atoms. There are one shorter (2.36 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Sm, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.58 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Sm, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17H3 by Materials Project

Sm2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.00 Å) and three longer (3.30 Å) Sm–Fe bond lengths. All Sm–H bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent HSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent HSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. H is bonded to two equivalent Sm and four Fe atoms to form HSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent HSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
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Materials Data on SrSm3 by Materials Project

SrSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sm atoms to form SrSm12 cuboctahedra that share corners with twelve equivalent SrSm12 cuboctahedra, edges with twenty-four equivalent SmSr4Sm8 cuboctahedra, faces with six equivalent SrSm12 cuboctahedra, and faces with twelve equivalent SmSr4Sm8 cuboctahedra. All Sr–Sm bond lengths are 3.73 Å. Sm is bonded to four equivalent Sr and eight equivalent Sm atoms to form SmSr4Sm8 cuboctahedra that share corners with twelve equivalent SmSr4Sm8 cuboctahedra, edges with eight equivalent SrSm12 cuboctahedra, edges with sixteen equivalent SmSr4Sm8 cuboctahedra, faces with four equivalent SrSm12 cuboctahedra, and faces with fourteen equivalent SmSr4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmSnRh by Materials Project

SmRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.05 Å) and one longer (3.10 Å) Sm–Rh bond lengths. There are two shorter (3.23 Å) and four longer (3.37 Å) Sm–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.79 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.87 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sm and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMnSi2 by Materials Project

SmMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four equivalent Mn and ten Si atoms. There are two shorter (3.27 Å) and two longer (3.28 Å) Sm–Mn bond lengths. There are a spread of Sm–Si bond distances ranging from 3.04–3.12 Å. Mn is bonded to four equivalent Sm and four equivalent Si atoms to form a mixture of edge and face-sharing MnSm4Si4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.38 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Mn, and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmCdPd by Materials Project

SmPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.07 Å) and one longer (3.14 Å) Sm–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.39 Å) Sm–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm9Al5Se21 by Materials Project

Sm9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.12 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.44 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.16 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.91–3.18 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.42 Å. In the sixth Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one AlSe6 octahedra, corners with two equivalent SmSe7 pentagonal bipyramids, corners with two AlSe4 tetrahedra, an edgeedge with one AlSe6 octahedra, and an edgeedge with one AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–Se bond distances ranging from 2.95–3.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.40 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and an edgeedge with one SmSe7 pentagonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.40 Å. In the third Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with three equivalent SmSe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.58 Å) and three longer (2.64 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted AlSe6 octahedra that share edges with three equivalent SmSe7 pentagonal bipyramids and a faceface with one AlSe6 octahedra. There are three shorter (2.47 Å) and three longer (2.81 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted face-sharing AlSe6 octahedra. There are three shorter (2.46 Å) and three longer (2.83 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.58 Å) and three longer (2.64 Å) Al–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Sm3+ and one Al3+ atom to form distorted SeSm3Al tetrahedra that share corners with three SeSm3Al2 square pyramids and corners with three SeSm3Al trigonal pyramids. In the second Se2- site, Se2- is bonded to three Sm3+ and one Al3+ atom to form distorted SeSm3Al tetrahedra that share corners with three SeSm3Al2 square pyramids and corners with three SeSm3Al trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded to three Sm3+ and two Al3+ atoms to form distorted SeSm3Al2 square pyramids that share corners with three SeSm3Al tetrahedra, a cornercorner with one SeSm3Al trigonal pyramid, edges with two equivalent SeSm3Al trigonal pyramids, and faces with two equivalent SeSm3Al2 square pyramids. In the eleventh Se2- site, Se2- is bonded to three Sm3+ and one Al3+ atom to form distorted SeSm3Al trigonal pyramids that share a cornercorner with one SeSm3Al2 square pyramid, corners with three SeSm3Al tetrahedra, edges with two equivalent SeSm3Al2 square pyramids, and edges with two equivalent SeSm3Al trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Sm3+ and two Al3+ atoms to form distorted SeSm3Al2 square pyramids that share corners with three SeSm3Al tetrahedra, a cornercorner with one SeSm3Al trigonal pyramid, edges with two equivalent SeSm3Al trigonal pyramids, and faces with two equivalent SeSm3Al2 square pyramids. In the thirteenth Se2- site, Se2- is bonded to three Sm3+ and one Al3+ atom to form distorted SeSm3Al trigonal pyramids that share a cornercorner with one SeSm3Al2 square pyramid, corners with three SeSm3Al tetrahedra, edges with two equivalent SeSm3Al2 square pyramids, and edges with two equivalent SeSm3Al trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SmCdGa by Materials Project

SmCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.31 Å) and four longer (3.51 Å) Sm–Cd bond lengths. There are one shorter (3.12 Å) and four longer (3.14 Å) Sm–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Sm, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.18 Å. There are two shorter (2.83 Å) and two longer (2.88 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9Ga5Se21 by Materials Project

Sm9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.38 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.94–3.36 Å. In the sixth Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one GaSe6 octahedra, corners with two equivalent SmSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sm–Se bond distances ranging from 2.94–3.20 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and an edgeedge with one SmSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with three equivalent SmSe7 pentagonal bipyramids. There are three shorter (2.64 Å) and three longer (2.69 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.44 Å) and three longer (3.06 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are three shorter (2.44 Å) and three longer (3.09 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SeSm3Ga2 square pyramids that share corners with three SeSm3Ga tetrahedra, a cornercorner with one SeSm3Ga trigonal pyramid, edges with two equivalent SeSm3Ga trigonal pyramids, and faces with two equivalent SeSm3Ga2 square pyramids. In the third Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga trigonal pyramids that share a cornercorner with one SeSm3Ga2 square pyramid, corners with three SeSm3Ga tetrahedra, edges with two equivalent SeSm3Ga2 square pyramids, and edges with two equivalent SeSm3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SeSm3Ga2 square pyramids that share corners with three SeSm3Ga tetrahedra, a cornercorner with one SeSm3Ga trigonal pyramid, edges with two equivalent SeSm3Ga trigonal pyramids, and faces with two equivalent SeSm3Ga2 square pyramids. In the fifth Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga trigonal pyramids that share a cornercorner with one SeSm3Ga2 square pyramid, corners with three SeSm3Ga tetrahedra, edges with two equivalent SeSm3Ga2 square pyramids, and edges with two equivalent SeSm3Ga trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga tetrahedra that share corners with three SeSm3Ga2 square pyramids and corners with three SeSm3Ga trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga tetrahedra that share corners with three SeSm3Ga2 square pyramids and corners with three SeSm3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZr by Materials Project

SmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Zr atoms to form SmSm6Zr6 cuboctahedra that share corners with eighteen equivalent SmSm6Zr6 cuboctahedra, edges with six equivalent SmSm6Zr6 cuboctahedra, edges with twelve equivalent ZrSm6Zr6 cuboctahedra, faces with eight equivalent SmSm6Zr6 cuboctahedra, and faces with twelve equivalent ZrSm6Zr6 cuboctahedra. All Sm–Sm bond lengths are 3.40 Å. All Sm–Zr bond lengths are 3.39 Å. Zr is bonded to six equivalent Sm and six equivalent Zr atoms to form ZrSm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrSm6Zr6 cuboctahedra, edges with six equivalent ZrSm6Zr6 cuboctahedra, edges with twelve equivalent SmSm6Zr6 cuboctahedra, faces with eight equivalent ZrSm6Zr6 cuboctahedra, and faces with twelve equivalent SmSm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17N3 by Materials Project

Sm2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.33 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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