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DOE OSTI2020

Materials Data on SmAl2 by Materials Project

Al2Sm is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Al atoms. All Sm–Sm bond lengths are 3.45 Å. All Sm–Al bond lengths are 3.31 Å. Al is bonded to six equivalent Sm and six equivalent Al atoms to form a mixture of edge, corner, and face-sharing AlSm6Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCd2 by Materials Project

SmCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded to two equivalent Sm and twelve equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing SmSm2Cd12 cuboctahedra. Both Sm–Sm bond lengths are 3.48 Å. All Sm–Cd bond lengths are 3.39 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Sm and five equivalent Cd atoms. There are three shorter (2.92 Å) and two longer (3.48 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zn17 by Materials Project

Sm2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.13–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Sm and nine Zn atoms to form distorted ZnSm3Zn9 cuboctahedra that share corners with twenty-three ZnSm2Zn10 cuboctahedra, edges with ten ZnSm2Zn10 cuboctahedra, and faces with twenty ZnSm3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.88 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to one Sm and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.97 Å. In the third Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form ZnSm2Zn10 cuboctahedra that share corners with twenty-two ZnSm2Zn10 cuboctahedra, edges with ten ZnSm2Zn10 cuboctahedra, and faces with eighteen ZnSm3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å. In the fourth Zn site, Zn is bonded to two equivalent Sm and ten Zn atoms to form distorted ZnSm2Zn10 cuboctahedra that share corners with twenty-four ZnSm2Zn10 cuboctahedra, edges with five ZnSm2Zn10 cuboctahedra, and faces with twenty-one ZnSm3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3S3N by Materials Project

Sm3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Sm–N bond lengths are 2.35 Å. There are a spread of Sm–S bond distances ranging from 2.85–3.32 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Sm–N bond length is 2.31 Å. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing SmS5N octahedra. The Sm–N bond length is 2.24 Å. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. N3- is bonded to four Sm3+ atoms to form NSm4 tetrahedra that share corners with two equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, and edges with three equivalent SSm5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the third S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 square pyramids that share corners with two equivalent NSm4 tetrahedra, edges with four equivalent SSm5 square pyramids, and edges with three equivalent NSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMg2 by Materials Project

SmMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sm atoms to form a mixture of face, edge, and corner-sharing MgSm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Sm bond lengths are 3.58 Å. Sm is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Sm atoms. All Sm–Sm bond lengths are 3.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Se3O4 by Materials Project

Sm4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Sm–Se bond lengths are 3.13 Å. There are a spread of Sm–O bond distances ranging from 2.33–2.37 Å. In the second Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Sm–Se bond lengths are 3.15 Å. There are two shorter (2.33 Å) and two longer (2.35 Å) Sm–O bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Sm–Se bond lengths are 3.13 Å. There are two shorter (2.27 Å) and two longer (2.33 Å) Sm–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two equivalent Sm2+ and two equivalent Se atoms. Both Se–Se bond lengths are 3.01 Å. In the second Se site, Se is bonded in a 6-coordinate geometry to four Sm2+ and two Se atoms. The Se–Se bond length is 2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3RuO7 by Materials Project

Sm3RuO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Sm–O bond distances ranging from 2.26–2.51 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sm–O bond distances ranging from 2.27–2.51 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.95 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.56 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.94 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ru–O bond distances ranging from 1.97–2.01 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Ru trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Ru trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Ru5+ atom. In the seventh O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Ru5+ atoms. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Ru trigonal pyramids, and edges with two OSm4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Ru trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Ru trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Sm3+ and one Ru5+ atom to form distorted OSm3Ru trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Ru trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Ru trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3OsO7 by Materials Project

Sm3OsO7 crystallizes in the orthorhombic Pna2_1 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 O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.59 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.56 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Sm–O bond distances ranging from 2.27–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Sm–O bond distances ranging from 2.27–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.65 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.64 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Os–O bond distances ranging from 1.98–2.01 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Os5+ atom. In the fourth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Os trigonal pyramids. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the sixth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two equivalent OSm3Os trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Os trigonal pyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Os5+ atom. In the tenth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with five OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Os trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Os trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm4 tetrahedra, corners with six OSm3Os trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Os5+ atom to form distorted OSm3Os trigonal pyramids that share corners with four OSm4 tetrahedra, corners with seven OSm3Os trigonal pyramids, and edges with two OSm4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Os5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3SiS6Cl by Materials Project

Sm3SiS6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first 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 2.85–3.24 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 2.74–3.33 Å. The Sm–Cl bond length is 2.82 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 2.73–3.07 Å. There are one shorter (2.89 Å) and one longer (2.91 Å) Sm–Cl bond lengths. 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 2.76–2.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.12 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SSm3Si trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to five Sm3+ atoms. In the ninth S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si4S17 by Materials Project

Sm6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.26 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 2.87–3.30 Å. In the third 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 2.75–3.29 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.80–2.95 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 2.84–3.22 Å. In the sixth 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 2.86–3.19 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one SmS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and an edgeedge with one SmS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the fourth Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form distorted SSm3Si trigonal pyramids that share corners with two SSm3Si trigonal pyramids and an edgeedge with one SSm4 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form distorted SSm3Si trigonal pyramids that share a cornercorner with one SSm4 tetrahedra and corners with two SSm3Si trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form distorted SSm3Si trigonal pyramids that share corners with two SSm3Si trigonal pyramids and an edgeedge with one SSm4 tetrahedra. In the fifteenth S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm4 tetrahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHgPd by Materials Project

SmPdHg 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 Hg atoms. There are four shorter (3.08 Å) and one longer (3.12 Å) Sm–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Sm–Hg 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 Hg atoms. All Pd–Hg bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Hg atoms. All Pd–Hg bond lengths are 2.90 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTlPd by Materials Project

SmPdTl 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 Tl atoms. There are four shorter (3.10 Å) and one longer (3.21 Å) Sm–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.42 Å) Sm–Tl 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 Tl atoms. All Pd–Tl bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSmI4 by Materials Project

SmCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Sm–I bond distances ranging from 3.22–3.41 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.23–3.53 Å. There are four inequivalent I sites. In the first I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 tetrahedra. In the second I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 tetrahedra. In the third I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Sm and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing ICe2Sm2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInAu by Materials Project

SmAuIn 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 In atoms. There are four shorter (3.14 Å) and one longer (3.21 Å) Sm–Au bond lengths. There are two shorter (3.34 Å) and four longer (3.49 Å) Sm–In 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 In atoms. All Au–In bond lengths are 2.87 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Au–In bond lengths are 2.96 Å. In is bonded in a 4-coordinate geometry to six equivalent Sm and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9SmO20 by Materials Project

SmCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight O atoms. All Sm–O bond lengths are 2.42 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the third O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the ninth O site, O is bonded to one Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Bi5O12 by Materials Project

Sm3Bi5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.36–2.38 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–O bond distances ranging from 2.37–2.39 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sm–O bond distances ranging from 2.36–2.39 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.52 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 tetrahedra that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSmBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-third O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Np by Materials Project

NpSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Sm atoms to form NpSm12 cuboctahedra that share corners with twelve equivalent NpSm12 cuboctahedra, edges with twenty-four equivalent SmSm8Np4 cuboctahedra, faces with six equivalent NpSm12 cuboctahedra, and faces with twelve equivalent SmSm8Np4 cuboctahedra. All Np–Sm bond lengths are 3.56 Å. Sm is bonded to four equivalent Np and eight equivalent Sm atoms to form SmSm8Np4 cuboctahedra that share corners with twelve equivalent SmSm8Np4 cuboctahedra, edges with eight equivalent NpSm12 cuboctahedra, edges with sixteen equivalent SmSm8Np4 cuboctahedra, faces with four equivalent NpSm12 cuboctahedra, and faces with fourteen equivalent SmSm8Np4 cuboctahedra. All Sm–Sm bond lengths are 3.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3In by Materials Project

Sm3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Sm and four equivalent In atoms. There are a spread of Sm–Sm bond distances ranging from 3.37–3.70 Å. There are two shorter (3.39 Å) and two longer (3.54 Å) Sm–In bond lengths. In is bonded to twelve equivalent Sm atoms to form a mixture of corner and face-sharing InSm12 cuboctahedra.

36 MATERIALS SCIENCE↗