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Materials Data on Sm11Y5O24 by Materials Project

Sm11Y5O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.44 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.38 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the seventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the eighth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the ninth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. In the tenth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.42 Å. In the eleventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.29–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, and edges with four OSm2Y2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the tenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Y2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm3Y trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm2Y2 tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with three OSm2Y2 tetrahedra, and an edgeedge with one OSm4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ho by Materials Project

HoSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Sm atoms to form HoSm12 cuboctahedra that share corners with four equivalent HoSm12 cuboctahedra, corners with eight equivalent SmSm8Ho4 cuboctahedra, edges with eight equivalent HoSm12 cuboctahedra, edges with sixteen equivalent SmSm8Ho4 cuboctahedra, faces with four equivalent HoSm12 cuboctahedra, and faces with fourteen SmSm8Ho4 cuboctahedra. All Ho–Sm bond lengths are 3.60 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ho and eight Sm atoms to form SmSm8Ho4 cuboctahedra that share corners with twelve equivalent SmSm8Ho4 cuboctahedra, edges with eight equivalent HoSm12 cuboctahedra, edges with sixteen SmSm8Ho4 cuboctahedra, faces with four equivalent HoSm12 cuboctahedra, and faces with fourteen SmSm8Ho4 cuboctahedra. All Sm–Sm bond lengths are 3.60 Å. In the second Sm site, Sm is bonded to four equivalent Ho and eight equivalent Sm atoms to form SmSm8Ho4 cuboctahedra that share corners with four equivalent SmSm8Ho4 cuboctahedra, corners with eight equivalent HoSm12 cuboctahedra, edges with twenty-four SmSm8Ho4 cuboctahedra, faces with six equivalent HoSm12 cuboctahedra, and faces with twelve SmSm8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Dy by Materials Project

DySm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Sm atoms to form DySm12 cuboctahedra that share corners with four equivalent DySm12 cuboctahedra, corners with eight equivalent SmSm8Dy4 cuboctahedra, edges with eight equivalent DySm12 cuboctahedra, edges with sixteen equivalent SmSm8Dy4 cuboctahedra, faces with four equivalent DySm12 cuboctahedra, and faces with fourteen SmSm8Dy4 cuboctahedra. All Dy–Sm bond lengths are 3.60 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Dy and eight Sm atoms to form SmSm8Dy4 cuboctahedra that share corners with twelve equivalent SmSm8Dy4 cuboctahedra, edges with eight equivalent DySm12 cuboctahedra, edges with sixteen SmSm8Dy4 cuboctahedra, faces with four equivalent DySm12 cuboctahedra, and faces with fourteen SmSm8Dy4 cuboctahedra. All Sm–Sm bond lengths are 3.60 Å. In the second Sm site, Sm is bonded to four equivalent Dy and eight equivalent Sm atoms to form SmSm8Dy4 cuboctahedra that share corners with four equivalent SmSm8Dy4 cuboctahedra, corners with eight equivalent DySm12 cuboctahedra, edges with twenty-four SmSm8Dy4 cuboctahedra, faces with six equivalent DySm12 cuboctahedra, and faces with twelve SmSm8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Tm by Materials Project

TmSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Sm atoms to form TmSm12 cuboctahedra that share corners with four equivalent TmSm12 cuboctahedra, corners with eight equivalent SmSm8Tm4 cuboctahedra, edges with eight equivalent TmSm12 cuboctahedra, edges with sixteen equivalent SmSm8Tm4 cuboctahedra, faces with four equivalent TmSm12 cuboctahedra, and faces with fourteen SmSm8Tm4 cuboctahedra. All Tm–Sm bond lengths are 3.61 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Tm and eight Sm atoms to form SmSm8Tm4 cuboctahedra that share corners with twelve equivalent SmSm8Tm4 cuboctahedra, edges with eight equivalent TmSm12 cuboctahedra, edges with sixteen SmSm8Tm4 cuboctahedra, faces with four equivalent TmSm12 cuboctahedra, and faces with fourteen SmSm8Tm4 cuboctahedra. All Sm–Sm bond lengths are 3.61 Å. In the second Sm site, Sm is bonded to four equivalent Tm and eight equivalent Sm atoms to form SmSm8Tm4 cuboctahedra that share corners with four equivalent SmSm8Tm4 cuboctahedra, corners with eight equivalent TmSm12 cuboctahedra, edges with twenty-four SmSm8Tm4 cuboctahedra, faces with six equivalent TmSm12 cuboctahedra, and faces with twelve SmSm8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSm3 by Materials Project

YbSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Sm atoms to form YbSm12 cuboctahedra that share corners with four equivalent YbSm12 cuboctahedra, corners with eight equivalent SmYb4Sm8 cuboctahedra, edges with eight equivalent YbSm12 cuboctahedra, edges with sixteen equivalent SmYb4Sm8 cuboctahedra, faces with four equivalent YbSm12 cuboctahedra, and faces with fourteen SmYb4Sm8 cuboctahedra. There are four shorter (3.65 Å) and eight longer (3.66 Å) Yb–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Yb and eight Sm atoms to form SmYb4Sm8 cuboctahedra that share corners with twelve equivalent SmYb4Sm8 cuboctahedra, edges with eight equivalent YbSm12 cuboctahedra, edges with sixteen SmYb4Sm8 cuboctahedra, faces with four equivalent YbSm12 cuboctahedra, and faces with fourteen SmYb4Sm8 cuboctahedra. There are four shorter (3.65 Å) and four longer (3.66 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent Yb and eight equivalent Sm atoms to form SmYb4Sm8 cuboctahedra that share corners with four equivalent SmYb4Sm8 cuboctahedra, corners with eight equivalent YbSm12 cuboctahedra, edges with twenty-four SmYb4Sm8 cuboctahedra, faces with six equivalent YbSm12 cuboctahedra, and faces with twelve SmYb4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcSm3 by Materials Project

AcSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Sm atoms to form AcSm12 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with eight equivalent SmAc4Sm8 cuboctahedra, edges with eight equivalent AcSm12 cuboctahedra, edges with sixteen equivalent SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with fourteen SmAc4Sm8 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.72 Å) Ac–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with twelve equivalent SmAc4Sm8 cuboctahedra, edges with eight equivalent AcSm12 cuboctahedra, edges with sixteen SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with fourteen SmAc4Sm8 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.72 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent Ac and eight equivalent Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent SmAc4Sm8 cuboctahedra, corners with eight equivalent AcSm12 cuboctahedra, edges with twenty-four SmAc4Sm8 cuboctahedra, faces with six equivalent AcSm12 cuboctahedra, and faces with twelve SmAc4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(P3Pd10)2 by Materials Project

Sm3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to sixteen Pd atoms to form distorted SmPd16 tetrahedra that share edges with six equivalent SmPd16 tetrahedra and faces with four equivalent SmP6Pd12 cuboctahedra. There are four shorter (2.90 Å) and twelve longer (3.36 Å) Sm–Pd bond lengths. In the second Sm site, Sm is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing SmP6Pd12 cuboctahedra. All Sm–Pd bond lengths are 3.03 Å. All Sm–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Sm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Sm, nine Pd, and two equivalent P atoms. There are one shorter (2.67 Å) and four longer (3.03 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Sm and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3GaCo3 by Materials Project

Sm3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to six Co atoms. There are a spread of Sm–Co bond distances ranging from 2.77–3.21 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.20 Å. Both Sm–Ga bond lengths are 3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.50 Å. Both Co–Ga bond lengths are 2.41 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Sm and two equivalent Co atoms. Ga is bonded in a 12-coordinate geometry to two equivalent Sm and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sm2Si3 by Materials Project

Li2Sm2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Sm and four Si atoms to form a mixture of distorted edge, face, and corner-sharing LiSm3Si4 tetrahedra. All Li–Sm bond lengths are 3.08 Å. There are a spread of Li–Si bond distances ranging from 2.57–2.67 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Sm–Si bond distances ranging from 3.06–3.21 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.07 Å) and two longer (3.14 Å) Sm–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Ir2 by Materials Project

Sm5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Sm–Ir bond distances ranging from 2.82–3.54 Å. In the second Sm site, Sm is bonded to four equivalent Ir atoms to form distorted edge-sharing SmIr4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.99 Å) Sm–Ir bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Sm–Ir bond distances ranging from 2.88–3.17 Å. Ir is bonded in a 7-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Eu by Materials Project

EuSm3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve Sm atoms to form EuSm12 cuboctahedra that share corners with six equivalent EuSm12 cuboctahedra, corners with twelve SmSm8Eu4 cuboctahedra, edges with eighteen SmSm8Eu4 cuboctahedra, faces with eight equivalent EuSm12 cuboctahedra, and faces with twelve SmSm8Eu4 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.70 Å) Eu–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Eu and eight Sm atoms to form SmSm8Eu4 cuboctahedra that share corners with four equivalent EuSm12 cuboctahedra, corners with fourteen SmSm8Eu4 cuboctahedra, edges with six equivalent EuSm12 cuboctahedra, edges with twelve SmSm8Eu4 cuboctahedra, faces with four equivalent EuSm12 cuboctahedra, and faces with sixteen SmSm8Eu4 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.77 Å. In the second Sm site, Sm is bonded to four equivalent Eu and eight equivalent Sm atoms to form SmSm8Eu4 cuboctahedra that share corners with four equivalent EuSm12 cuboctahedra, corners with fourteen SmSm8Eu4 cuboctahedra, edges with six equivalent EuSm12 cuboctahedra, edges with twelve equivalent SmSm8Eu4 cuboctahedra, faces with four equivalent EuSm12 cuboctahedra, and faces with sixteen SmSm8Eu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Ru2 by Materials Project

Sm5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.80–3.48 Å. In the second Sm site, Sm is bonded to four equivalent Ru atoms to form distorted edge-sharing SmRu4 tetrahedra. There are two shorter (2.95 Å) and two longer (3.00 Å) Sm–Ru bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.87–3.13 Å. Ru is bonded in a 7-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mn2Al2Fe13 by Materials Project

Sm2Mn2Fe13Al2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to two equivalent Mn, sixteen Fe, and one Al atom. Both Sm–Mn bond lengths are 3.36 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.35 Å. The Sm–Al bond length is 3.12 Å. Mn is bonded in a 10-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. There are a spread of Mn–Fe bond distances ranging from 2.43–2.45 Å. Both Mn–Al bond lengths are 2.59 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Sm, two equivalent Mn, six Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeSm3Mn2AlFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–Al bond length is 2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, one Mn, seven Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. The Fe–Al bond length is 2.58 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Mn, six Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.79 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Al atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.74 Å) and one longer (2.77 Å) Fe–Al bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, eight Fe, and two equivalent Al atoms. Both Fe–Al bond lengths are 2.55 Å. Al is bonded in a 4-coordinate geometry to one Sm, two equivalent Mn, ten Fe, and one Al atom. The Al–Al bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Bi by Materials Project

Sm2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to five equivalent Bi atoms to form a mixture of distorted corner and edge-sharing SmBi5 square pyramids. There are one shorter (3.27 Å) and four longer (3.32 Å) Sm–Bi bond lengths. In the second Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Sm–Sm bond lengths are 3.24 Å. All Sm–Bi bond lengths are 3.38 Å. Bi is bonded in a 9-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(CuGe)4 by Materials Project

Sm3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six Ge atoms to form distorted edge-sharing SmGe6 octahedra. There are four shorter (2.99 Å) and two longer (3.06 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.04 Å) and two longer (3.12 Å) Sm–Cu bond lengths. There are two shorter (3.06 Å) and four longer (3.12 Å) Sm–Ge bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Sm, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.53–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Sm and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Bi2O by Materials Project

Sm4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Sm–Bi bond lengths are 3.38 Å. Both Sm–O bond lengths are 2.34 Å. In the second Sm site, Sm is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing SmBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.23 Å) and four longer (3.37 Å) Sm–Bi bond lengths. The Sm–O bond length is 3.05 Å. Bi is bonded in a 9-coordinate geometry to nine Sm atoms. O is bonded to six Sm atoms to form corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZnGe by Materials Project

SmZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing SmZn6Ge6 cuboctahedra. All Sm–Zn bond lengths are 3.02 Å. All Sm–Ge bond lengths are 3.29 Å. In the second Sm site, Sm is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing SmZn6Ge6 cuboctahedra. All Sm–Zn bond lengths are 3.38 Å. All Sm–Ge bond lengths are 3.10 Å. Zn is bonded in a 3-coordinate geometry to six Sm and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a 3-coordinate geometry to six Sm and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFe10Mo2N by Materials Project

SmMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted linear geometry to four equivalent Fe and two equivalent N atoms. All Sm–Fe bond lengths are 2.89 Å. Both Sm–N bond lengths are 2.25 Å. In the second Sm site, Sm is bonded in a distorted linear geometry to four equivalent Fe and two equivalent N atoms. All Sm–Fe bond lengths are 2.89 Å. Both Sm–N bond lengths are 2.25 Å. Mo is bonded in a 12-coordinate geometry to one Mo and ten Fe atoms. The Mo–Mo bond length is 2.69 Å. There are a spread of Mo–Fe bond distances ranging from 2.50–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, two equivalent Fe, and one N atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–N bond length is 1.98 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, two equivalent Fe, and one N atom. Both Fe–Fe bond lengths are 2.36 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to one Sm, one Mo, and four Fe atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mo and five Fe atoms. The Fe–Fe bond length is 2.24 Å. N is bonded to two equivalent Sm and four Fe atoms to form corner-sharing NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗