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DOE OSTI2020

Materials Data on NdSmFe17N3 by Materials Project

SmNdFe17N3 crystallizes in the trigonal R3m 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 (3.35 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.50 Å. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.35 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.54 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. There are two shorter (2.48 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are two shorter (2.45 Å) and two longer (2.73 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to one Sm, one Nd, and ten Fe atoms to form distorted FeNdSmFe10 cuboctahedra that share corners with four equivalent FeNdSmFe10 cuboctahedra, corners with two equivalent NNdSmFe4 octahedra, faces with four equivalent FeNdSmFe10 cuboctahedra, and faces with four equivalent NNdSmFe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. N is bonded to one Sm, one Nd, and four Fe atoms to form NNdSmFe4 octahedra that share corners with two equivalent FeNdSmFe10 cuboctahedra, corners with four equivalent NNdSmFe4 octahedra, and faces with four equivalent FeNdSmFe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Al3Co)3 by Materials Project

Sm2Co3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Sm–Al bond distances ranging from 3.00–3.11 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.51–2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.53–2.57 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Co, and six Al atoms. All Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.84 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm, three Co, and four Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Co, and six Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPu by Materials Project

PuSm crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with eighteen equivalent PuSm6Pu6 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve equivalent SmSm6Pu6 cuboctahedra, faces with eight equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.57–3.63 Å. There are four shorter (3.61 Å) and two longer (3.63 Å) Pu–Sm bond lengths. Sm is bonded to six equivalent Pu and six equivalent Sm atoms to form SmSm6Pu6 cuboctahedra that share corners with eighteen equivalent SmSm6Pu6 cuboctahedra, edges with six equivalent SmSm6Pu6 cuboctahedra, edges with twelve equivalent PuSm6Pu6 cuboctahedra, faces with eight equivalent SmSm6Pu6 cuboctahedra, and faces with twelve equivalent PuSm6Pu6 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.57–3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCoGe2 by Materials Project

SmCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Sm–Co bond lengths are 3.24 Å. There are a spread of Sm–Ge bond distances ranging from 3.15–3.30 Å. Co is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.27–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Sm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZnPd by Materials Project

SmPdZn 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 Zn atoms. There are four shorter (2.99 Å) and one longer (3.03 Å) Sm–Pd bond lengths. There are two shorter (3.24 Å) and four longer (3.30 Å) Sm–Zn 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 Zn atoms. All Pd–Zn bond lengths are 2.68 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.86 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFeSi2 by Materials Project

SmFeSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to three equivalent Fe and nine Si atoms. There are two shorter (3.13 Å) and one longer (3.20 Å) Sm–Fe bond lengths. There are a spread of Sm–Si bond distances ranging from 2.92–3.23 Å. Fe is bonded in a 5-coordinate geometry to three equivalent Sm and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.35 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sm, four equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Sm by Materials Project

SmCe4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with six equivalent SmCe6Sm6 cuboctahedra, corners with six CeCe12 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe9Sm3 cuboctahedra. All Sm–Sm bond lengths are 3.39 Å. All Sm–Ce bond lengths are 3.51 Å. There are six inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Sm and nine Ce atoms to form CeCe9Sm3 cuboctahedra that share corners with twelve CeCe9Sm3 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.35 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSm by Materials Project

TbSm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Sm atoms to form TbTb6Sm6 cuboctahedra that share corners with eighteen equivalent TbTb6Sm6 cuboctahedra, edges with six equivalent TbTb6Sm6 cuboctahedra, edges with twelve equivalent SmTb6Sm6 cuboctahedra, faces with eight equivalent TbTb6Sm6 cuboctahedra, and faces with twelve equivalent SmTb6Sm6 cuboctahedra. All Tb–Tb bond lengths are 3.64 Å. All Tb–Sm bond lengths are 3.61 Å. Sm is bonded to six equivalent Tb and six equivalent Sm atoms to form SmTb6Sm6 cuboctahedra that share corners with eighteen equivalent SmTb6Sm6 cuboctahedra, edges with six equivalent SmTb6Sm6 cuboctahedra, edges with twelve equivalent TbTb6Sm6 cuboctahedra, faces with eight equivalent SmTb6Sm6 cuboctahedra, and faces with twelve equivalent TbTb6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9Al5S21 by Materials Project

Sm9Al5S21 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 to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with four SmS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, edges with two SmS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sm–S bond distances ranging from 2.82–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.35 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with five SmS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, edges with two SmS7 pentagonal bipyramids, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–S bond distances ranging from 2.83–2.99 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with five SmS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, edges with two SmS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one AlS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sm–S bond distances ranging from 2.77–3.04 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.34 Å. In the sixth Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one AlS6 octahedra, corners with four SmS7 pentagonal bipyramids, corners with two AlS4 tetrahedra, an edgeedge with one AlS6 octahedra, edges with two SmS7 pentagonal bipyramids, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–S bond distances ranging from 2.82–2.98 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four SmS7 pentagonal bipyramids and edges with two SmS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.23–2.28 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four SmS7 pentagonal bipyramids and edges with two SmS7 pentagonal bipyramids. There are a spread of Al–S bond distances ranging from 2.23–2.27 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, a faceface with one AlS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.43 Å) and three longer (2.48 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, and a faceface with one AlS6 octahedra. There are three shorter (2.33 Å) and three longer (2.62 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, and a faceface with one AlS6 octahedra. There are three shorter (2.33 Å) and three longer (2.63 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, a faceface with one AlS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.42 Å) and three longer (2.48 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and one Al3+ atom to form distorted SSm3Al tetrahedra that share corners with three SSm3Al2 square pyramids and corners with three SSm3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Sm3+ and one Al3+ atom to form distorted SSm3Al tetrahedra that share corners with three SSm3Al2 square pyramids and corners with three SSm3Al trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded to three Sm3+ and two Al3+ atoms to form distorted SSm3Al2 square pyramids that share corners with three SSm3Al tetrahedra, a cornercorner with one SSm3Al trigonal pyramid, edges with two equivalent SSm3Al trigonal pyramids, and faces with two equivalent SSm3Al2 square pyramids. In the eleventh S2- site, S2- is bonded to three Sm3+ and one Al3+ atom to form distorted SSm3Al trigonal pyramids that share a cornercorner with one SSm3Al2 square pyramid, corners with three SSm3Al tetrahedra, edges with two equivalent SSm3Al2 square pyramids, and edges with two equivalent SSm3Al trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Sm3+ and two Al3+ atoms to form distorted SSm3Al2 square pyramids that share corners with three SSm3Al tetrahedra, a cornercorner with one SSm3Al trigonal pyramid, edges with two equivalent SSm3Al trigonal pyramids, and faces with two equivalent SSm3Al2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Sm3+ and one Al3+ atom to form distorted SSm3Al trigonal pyramids that share a cornercorner with one SSm3Al2 square pyramid, corners with three SSm3Al tetrahedra, edges with two equivalent SSm3Al2 square pyramids, and edges with two equivalent SSm3Al trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInNi by Materials Project

SmNiIn 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 In atoms. There are four shorter (2.99 Å) and one longer (3.11 Å) Sm–Ni bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Sm–In 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 In atoms. All Ni–In bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Ni–In bond lengths are 2.87 Å. In is bonded in a 10-coordinate geometry to six equivalent Sm and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi3Rh by Materials Project

SmRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to five equivalent Rh and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.40 Å) Sm–Rh bond lengths. There are a spread of Sm–Si bond distances ranging from 3.09–3.34 Å. Rh is bonded in a 5-coordinate geometry to five equivalent Sm and five Si atoms. All Rh–Si bond lengths are 2.36 Å. 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 Rh, 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 Rh, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSnIr by Materials Project

SmIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (3.05 Å) and four longer (3.07 Å) Sm–Ir bond lengths. There are two shorter (3.27 Å) and four longer (3.37 Å) Sm–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.80 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.84 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Sm and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9Ga5S21 by Materials Project

Sm9Ga5S21 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 to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with three SmS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one GaS6 octahedra. There are a spread of Sm–S bond distances ranging from 2.83–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.31 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with three SmS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one SmS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–S bond distances ranging from 2.81–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.04 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.31 Å. In the sixth Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with four SmS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one SmS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–S bond distances ranging from 2.82–2.99 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three SmS7 pentagonal bipyramids and edges with two SmS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.26–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three SmS7 pentagonal bipyramids and an edgeedge with one SmS7 pentagonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.50 Å) and three longer (2.51 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.27 Å) and three longer (2.97 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to six S2- atoms. There are three shorter (2.27 Å) and three longer (2.99 Å) Ga–S bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Ga–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga tetrahedra that share corners with three SSm3Ga2 square pyramids and corners with three SSm3Ga trigonal pyramids. In the eighth S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga tetrahedra that share corners with three SSm3Ga2 square pyramids and corners with three SSm3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SSm3Ga2 square pyramids that share corners with three SSm3Ga tetrahedra, a cornercorner with one SSm3Ga trigonal pyramid, edges with two equivalent SSm3Ga trigonal pyramids, and faces with two equivalent SSm3Ga2 square pyramids. In the eleventh S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga trigonal pyramids that share a cornercorner with one SSm3Ga2 square pyramid, corners with three SSm3Ga tetrahedra, edges with two equivalent SSm3Ga2 square pyramids, and edges with two equivalent SSm3Ga trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SSm3Ga2 square pyramids that share corners with three SSm3Ga tetrahedra, a cornercorner with one SSm3Ga trigonal pyramid, edges with two equivalent SSm3Ga trigonal pyramids, and faces with two equivalent SSm3Ga2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga trigonal pyramids that share a cornercorner with one SSm3Ga2 square pyramid, corners with three SSm3Ga tetrahedra, edges with two equivalent SSm3Ga2 square pyramids, and edges with two equivalent SSm3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSm by Materials Project

SmCe is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with eighteen equivalent SmCe6Sm6 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with twelve equivalent CeCe6Sm6 cuboctahedra, faces with eight equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.51 Å. All Sm–Ce bond lengths are 3.56 Å. Ce is bonded to six equivalent Sm and six equivalent Ce atoms to form CeCe6Sm6 cuboctahedra that share corners with twelve equivalent CeCe6Sm6 cuboctahedra, edges with twelve equivalent SmCe6Sm6 cuboctahedra, edges with twelve equivalent CeCe6Sm6 cuboctahedra, faces with six equivalent CeCe6Sm6 cuboctahedra, and faces with twelve equivalent SmCe6Sm6 cuboctahedra. All Ce–Ce bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmEr3Fe34 by Materials Project

Er3SmFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.18 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.24 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.25 Å. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.20 Å. There are seven inequivalent Fe sites. In the first 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 2.34–2.80 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to two Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSmEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeSmEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa3Ni by Materials Project

SmNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Sm–Ni bond lengths are 3.35 Å. There are eight shorter (3.15 Å) and four longer (3.35 Å) Sm–Ga bond lengths. Ni is bonded to four equivalent Sm and eight Ga atoms to form distorted NiSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Ni4 cuboctahedra, faces with four equivalent NiSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ni4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.90 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Ni, and three Ga atoms. All Ga–Ga bond lengths are 2.49 Å. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Ni, and four equivalent Ga atoms to form GaSm4Ga4Ni4 cuboctahedra that share corners with four equivalent NiSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Ni4 cuboctahedra, edges with two equivalent NiSm4Ga8 cuboctahedra, faces with four equivalent NiSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHf by Materials Project

SmHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Hf atoms to form SmSm6Hf6 cuboctahedra that share corners with eighteen equivalent SmSm6Hf6 cuboctahedra, edges with six equivalent SmSm6Hf6 cuboctahedra, edges with twelve equivalent HfSm6Hf6 cuboctahedra, faces with eight equivalent SmSm6Hf6 cuboctahedra, and faces with twelve equivalent HfSm6Hf6 cuboctahedra. All Sm–Sm bond lengths are 3.38 Å. All Sm–Hf bond lengths are 3.37 Å. Hf is bonded to six equivalent Sm and six equivalent Hf atoms to form HfSm6Hf6 cuboctahedra that share corners with eighteen equivalent HfSm6Hf6 cuboctahedra, edges with six equivalent HfSm6Hf6 cuboctahedra, edges with twelve equivalent SmSm6Hf6 cuboctahedra, faces with eight equivalent HfSm6Hf6 cuboctahedra, and faces with twelve equivalent SmSm6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa3Cu by Materials Project

SmCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Sm–Cu bond lengths are 3.38 Å. There are eight shorter (3.19 Å) and four longer (3.38 Å) Sm–Ga bond lengths. Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.94 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Cu4 cuboctahedra, edges with two equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗