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DOE OSTI2020

Materials Data on Sm4Fe31Co3 by Materials Project

Sm4Fe31Co3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. Both Sm–Co bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Co atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. The Sm–Co bond length is 3.11 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.30 Å. There are a spread of Sm–Co bond distances ranging from 3.20–3.24 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. The Fe–Co bond length is 2.53 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. The Fe–Co bond length is 2.65 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.64 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Co bond length is 2.64 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. There are one shorter (2.53 Å) and one longer (2.65 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–Co bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Co2 cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. The Fe–Co bond length is 2.44 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.43 Å. In the fifteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with two CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–Co bond length is 2.44 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share a cornercorner with one CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. Both Fe–Co bond lengths are 2.44 Å. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.44 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the nineteenth 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 2.40–2.66 Å. In the twentieth 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 2.41–2.65 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are one shorter (2.63 Å) and one longer (2.64 Å) Fe–Fe bond lengths. The Fe–Co bond length is 2.63 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Fe–Co bond lengths. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Co2 cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Co2 cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with three CoSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Co cuboctahedra, faces with three CoSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Co cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with three CoSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Co2 cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe7Co2 cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with four CoSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Co cuboctahedra, edges with eight FeSm3Fe8Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the second Co site, Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, a faceface with one CoSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Co cuboctahedra. In the third Co site, Co is bonded to three Sm and nine Fe atoms to form CoSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Co cuboctahedra, edges with two CoSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Co cuboctahedra, faces with two CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sm17Si12(O25F)2 by Materials Project

Na3Sm17Si12(O25F)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.57 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 9-coordinate geometry to six O atoms. There are three shorter (2.48 Å) and three longer (2.57 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.47 Å) and three longer (2.60 Å) Na–O bond lengths. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.73 Å. In the second Sm site, Sm is bonded to six O and one F atom to form distorted SmO6F pentagonal bipyramids that share corners with four SmO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.30–2.58 Å. The Sm–F bond length is 2.43 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.82 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.76 Å. In the sixth Sm site, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.62 Å. In the seventh Sm site, Sm is bonded to six O and one F atom to form distorted SmO6F pentagonal bipyramids that share corners with four SmO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. The Sm–F bond length is 2.44 Å. In the eighth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.83 Å. In the ninth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.84 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SmO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SmO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the second O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Sm and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Sm and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sm and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Sm, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sm, and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three equivalent Sm atoms. In the second F site, F is bonded in a trigonal planar geometry to three equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm15(Ga11Ni13)4 by Materials Project

Sm15Ni52Ga44 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ga atoms. There are nine shorter (3.11 Å) and three longer (3.16 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to fifteen Ni and three equivalent Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.31 Å. All Sm–Ga bond lengths are 3.20 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.19 Å. There are three shorter (3.46 Å) and three longer (3.56 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to twenty Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.08–3.45 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni and seven Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.44 Å. In the sixth Sm site, Sm is bonded in a 1-coordinate geometry to four Ni and fifteen Ga atoms. There are one shorter (2.95 Å) and three longer (3.46 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.13–3.43 Å. In the seventh Sm site, Sm is bonded in a 3-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.94–3.12 Å. There are three shorter (3.14 Å) and three longer (3.34 Å) Sm–Ga bond lengths. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.80–3.19 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Sm, six Ni, and three Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.93 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.50 Å. In the second Ni site, Ni is bonded to four Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with four equivalent GaSm4Ga2Ni6 cuboctahedra, a faceface with one GaSm4Ga2Ni6 cuboctahedra, and faces with four equivalent NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.60 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Sm and six Ni atoms. Both Ni–Ni bond lengths are 2.39 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Sm, seven Ni, and two Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.85 Å. There are one shorter (2.46 Å) and one longer (2.65 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Sm and six Ni atoms. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to one Sm, ten Ni, and three equivalent Ga atoms. There are one shorter (2.55 Å) and three longer (2.91 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.59 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sm, six Ni, and four Ga atoms. All Ni–Ga bond lengths are 2.45 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two Sm, six equivalent Ni, and six Ga atoms. There are three shorter (2.54 Å) and three longer (2.81 Å) Ni–Ga bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Sm and eight Ga atoms. There are four shorter (2.32 Å) and four longer (2.77 Å) Ni–Ga bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, eight Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.69 Å. In the third Ga site, Ga is bonded to four Sm, six Ni, and two equivalent Ga atoms to form distorted GaSm4Ga2Ni6 cuboctahedra that share corners with eight equivalent NiSm4Ni8 cuboctahedra, faces with two equivalent NiSm4Ni8 cuboctahedra, and faces with four equivalent GaSm4Ga2Ni6 cuboctahedra. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sm, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.92 Å. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sm, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.91 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Sm, three Ni, and seven Ga atoms. There are two shorter (2.66 Å) and one longer (3.01 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Sm and twelve Ga atoms. All Ga–Ga bond lengths are 3.09 Å. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two Sm, two equivalent Ni, and five Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to two Sm and twelve Ga atoms. The Ga–Sm bond length is 3.44 Å. There are a spread of Ga–Ga bond distances ranging from 2.91–3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si3Pd4 by Materials Project

Sm4Pd4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.42 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.42 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.41 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the eighth Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.56 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.58–2.67 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the eighth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.57 Å) and two longer (2.66 Å) Pd–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the sixth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3P3O14 by Materials Project

Sm3P3O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.60 Å. In the second Sm site, Sm is bonded to eight O atoms to form distorted SmO8 hexagonal bipyramids that share corners with four PO4 tetrahedra and edges with two PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.39–2.55 Å. In the third Sm site, Sm is bonded to eight O atoms to form distorted SmO8 hexagonal bipyramids that share corners with four PO4 tetrahedra and edges with two PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.40–2.62 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.61 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.62 Å. In the sixth Sm site, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.59 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share edges with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two SmO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share edges with two equivalent SmO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share edges with two equivalent SmO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Sm and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Sm and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Sm and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Sm and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Sm atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Sm and one O atom. The O–O bond length is 2.01 Å. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm7Ti4(Se2O)6 by Materials Project

Sm7Ti4(Se2O)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Sm+2.86+ sites. In the first Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.13 Å. There are two shorter (2.38 Å) and one longer (2.51 Å) Sm–O bond lengths. In the second Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are three shorter (3.05 Å) and two longer (3.14 Å) Sm–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.39 Å) Sm–O bond lengths. In the third Sm+2.86+ site, Sm+2.86+ is bonded in a 9-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.19 Å. There are two shorter (2.45 Å) and one longer (2.59 Å) Sm–O bond lengths. In the fourth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.15–3.24 Å. There are two shorter (2.35 Å) and one longer (2.41 Å) Sm–O bond lengths. In the fifth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.35 Å. There are two shorter (2.42 Å) and one longer (2.47 Å) Sm–O bond lengths. In the sixth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.24 Å. There are two shorter (2.35 Å) and one longer (2.42 Å) Sm–O bond lengths. In the seventh Sm+2.86+ site, Sm+2.86+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.89–3.17 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing TiSe5O octahedra. There are a spread of Ti–Se bond distances ranging from 2.44–2.66 Å. The Ti–O bond length is 1.97 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Se2- and one O2- atom. There are a spread of Ti–Se bond distances ranging from 2.56–2.72 Å. The Ti–O bond length is 1.85 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.61 Å) and two longer (2.68 Å) Ti–Se bond lengths. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm+2.86+ and two equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm+2.86+ and two equivalent Ti4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm+2.86+ and one Ti4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.86+ and one Ti4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm+2.86+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sm+2.86+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the second O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of corner and edge-sharing OSm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm32O21 by Materials Project

Sm32O21 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Sm sites. In the first Sm site, Sm is bonded in a trigonal non-coplanar geometry to three O atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.31 Å. In the third Sm site, Sm is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Sm–O bond lengths are 2.37 Å. In the fourth Sm site, Sm is bonded in a bent 120 degrees geometry to one Sm and two equivalent O atoms. The Sm–Sm bond length is 3.75 Å. Both Sm–O bond lengths are 2.32 Å. In the fifth Sm site, Sm is bonded in a trigonal non-coplanar geometry to one Sm and three O atoms. The Sm–Sm bond length is 3.95 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.35 Å. In the sixth Sm site, Sm is bonded to twelve Sm atoms to form SmSm12 cuboctahedra that share corners with six equivalent OSm4 tetrahedra and edges with twelve OSm4 tetrahedra. All Sm–Sm bond lengths are 3.87 Å. In the seventh Sm site, Sm is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the eighth Sm site, Sm is bonded in a water-like geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) Sm–O bond lengths. In the ninth Sm site, Sm is bonded in a water-like geometry to one Sm and two equivalent O atoms. Both Sm–O bond lengths are 2.32 Å. In the tenth Sm site, Sm is bonded in a trigonal non-coplanar geometry to three O atoms. There are one shorter (2.30 Å) and two longer (2.33 Å) Sm–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with eight OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the second O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share a cornercorner with one SmSm12 cuboctahedra and corners with seven OSm4 tetrahedra. In the third O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with seven OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the fourth O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with eight OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the fifth O site, O is bonded to four Sm atoms to form corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4In21Pd10 by Materials Project

Sm4Pd10In21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four Pd and ten In atoms. There are a spread of Sm–Pd bond distances ranging from 3.32–3.49 Å. There are a spread of Sm–In bond distances ranging from 3.19–3.61 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.34–3.47 Å. There are a spread of Sm–In bond distances ranging from 3.17–3.87 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.31–3.42 Å. There are a spread of Sm–In bond distances ranging from 3.22–3.93 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to four Pd and eleven In atoms. There are a spread of Sm–Pd bond distances ranging from 3.40–3.44 Å. There are a spread of Sm–In bond distances ranging from 3.21–3.90 Å. There are ten inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.73–2.89 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.76–2.88 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.88 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.74–3.27 Å. In the fifth Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.68–2.84 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.91 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.70–2.88 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.76–3.25 Å. In the ninth Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. In the tenth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.90 Å. There are twenty-one inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Sm, five Pd, and one In atom. The In–In bond length is 3.19 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and three In atoms. There are a spread of In–In bond distances ranging from 3.18–3.23 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to three Sm, four Pd, and five In atoms. Both In–In bond lengths are 3.28 Å. In the seventh In site, In is bonded in a 12-coordinate geometry to three Sm, four Pd, and five In atoms. There are a spread of In–In bond distances ranging from 3.19–3.24 Å. In the eighth In site, In is bonded in a 5-coordinate geometry to two Sm, five Pd, and one In atom. The In–In bond length is 3.20 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to three Sm, four Pd, and five In atoms. There are one shorter (3.20 Å) and one longer (3.23 Å) In–In bond lengths. In the eleventh In site, In is bonded in a 4-coordinate geometry to three Sm and four Pd atoms. In the twelfth In site, In is bonded in a 12-coordinate geometry to four Pd atoms. In the thirteenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the fourteenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the fifteenth In site, In is bonded in a 5-coordinate geometry to two equivalent Sm and three Pd atoms. In the sixteenth In site, In is bonded in a 4-coordinate geometry to one Sm, four Pd, and two equivalent In atoms. In the seventeenth In site, In is bonded in a 3-coordinate geometry to three Sm and three Pd atoms. In the eighteenth In site, In is bonded in a 3-coordinate geometry to three Sm, three Pd, and two equivalent In atoms. In the nineteenth In site, In is bonded in a 3-coordinate geometry to one Sm and three Pd atoms. In the twentieth In site, In is bonded in a 3-coordinate geometry to one Sm and four Pd atoms. In the twenty-first In site, In is bonded in a 3-coordinate geometry to two Sm and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga3Fe31 by Materials Project

Sm4Fe31Ga3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to seventeen Fe and two Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.32 Å. The Sm–Ga bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.32 Å. There are a spread of Sm–Ga bond distances ranging from 3.18–3.30 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Sm–Ga bond distances ranging from 3.19–3.25 Å. There are thirty-one 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 2.38–2.76 Å. In the second 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 2.40–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. The Fe–Ga bond length is 2.68 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. The Fe–Ga bond length is 2.65 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with five FeSm3Fe9 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.59 Å) and one longer (2.65 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the eleventh Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.65 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–Ga bond length is 2.59 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.59 Å) and one longer (2.63 Å) Fe–Ga bond lengths. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3Fe9 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the nineteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Ga bond lengths. In the twentieth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm3Fe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.48 Å. The Fe–Ga bond length is 2.49 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with sixteen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. In the twenty-second Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Ga bond length is 2.50 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-one FeSm2Fe10 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with six FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.54 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2Fe10 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form Fe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cr3Fe31C4 by Materials Project

Sm4Cr3Fe31C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. Both Sm–C bond lengths are 2.53 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.24 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.53 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.32–2.75 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with six FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with six FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the fifth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2CrFe9 cuboctahedra, edges with two FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.55 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.91 Å. In the thirteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.69 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.92 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.84 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.83 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.85 Å. In the twenty-third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.84 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. In the twenty-eighth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. The Fe–Fe bond length is 2.69 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with four FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with five FeSm2CrFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with five FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9Ni24Sn49 by Materials Project

Sm9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Sm–Ni bond distances ranging from 3.28–3.32 Å. There are a spread of Sm–Sn bond distances ranging from 3.30–3.61 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.29 Å) and two longer (3.30 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.30–3.64 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.29 Å) and two longer (3.30 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.32–3.62 Å. In the fourth Sm site, Sm is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.40–3.44 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.70 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.68 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.70 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.66 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.31 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.28 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Ru7 by Materials Project

Sm23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Sm–Ru bond lengths are 2.80 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Sm–Cd bond lengths. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Ru atoms. There are two shorter (2.86 Å) and one longer (2.93 Å) Sm–Ru bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Sm–Ru bond lengths. Both Sm–Cd bond lengths are 3.59 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. All Sm–Ru bond lengths are 2.89 Å. There are two shorter (3.54 Å) and one longer (3.58 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Sm–Ru bond lengths are 3.55 Å. The Sm–Cd bond length is 3.31 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Sm–Ru bond lengths are 2.91 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.87 Å) and two longer (3.54 Å) Sm–Ru bond lengths. The Sm–Cd bond length is 3.32 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.38 Å) and one longer (3.56 Å) Sm–Ru bond lengths. Both Sm–Cd bond lengths are 3.38 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Sm–Ru bond lengths are 2.86 Å. All Sm–Cd bond lengths are 3.54 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Ir7 by Materials Project

Sm23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Sm–Ir bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.92 Å) and one longer (2.95 Å) Sm–Ir bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.82 Å) and one longer (2.86 Å) Sm–Ir bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Ir bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 1-coordinate geometry to two equivalent Ir and one Cd atom. Both Sm–Ir bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Sm–Ir bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.85 Å) and two longer (3.55 Å) Sm–Ir bond lengths. The Sm–Cd bond length is 3.36 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.43 Å) and one longer (3.57 Å) Sm–Ir bond lengths. Both Sm–Cd bond lengths are 3.38 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Sm–Ir bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.52 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Cd4Rh7 by Materials Project

Sm23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Sm–Rh bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (3.00 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.83 Å) and one longer (2.86 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Rh bond lengths. There are two shorter (3.49 Å) and one longer (3.52 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Sm–Rh bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. The Sm–Cd bond length is 3.35 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.45 Å) and one longer (3.57 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.36 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Sm–Rh bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.48 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CrFe33C4 by Materials Project

Sm4CrFe33C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.40 Å. Both Sm–C bond lengths are 2.54 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.40 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Sm–C bond lengths. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.31–2.75 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the second Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with eleven FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. The Fe–C bond length is 1.92 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–C bond length is 1.92 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–C bond length is 1.86 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. The Fe–C bond length is 1.86 Å. In the seventeenth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3Fe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. In the eighteenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-second Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm3CrFe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. The Fe–C bond length is 1.86 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.43 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.67 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with eight FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Fe–Fe bond length is 2.68 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.64 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four CSm2Fe4 octahedra. Both Fe–Fe bond lengths are 2.65 Å. In the thirtieth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3Fe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm3CrFe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. The Fe–Fe bond length is 2.69 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3CrFe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3Fe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with six FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe27Co7C2 by Materials Project

Sm4Fe27Co7C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted single-bond geometry to ten Fe, four Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.32 Å. There are a spread of Sm–Co bond distances ranging from 3.07–3.34 Å. The Sm–C bond length is 2.55 Å. In the second Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.31 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.56 Å. In the third Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.30 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.56 Å. In the fourth Sm site, Sm is bonded in a distorted single-bond geometry to eleven Fe, three Co, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.30 Å. There are one shorter (3.27 Å) and two longer (3.34 Å) Sm–Co bond lengths. The Sm–C bond length is 2.55 Å. There are seventeen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are four shorter (2.55 Å) and one longer (2.67 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are four shorter (2.56 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe10 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe9Co cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. Both Fe–Co bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe, two equivalent Co, and one C atom. There are two shorter (2.56 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to four Fe, three Co, and one C atom. Both Fe–Fe bond lengths are 2.55 Å. There are two shorter (2.47 Å) and one longer (2.64 Å) Fe–Co bond lengths. The Fe–C bond length is 1.92 Å. In the seventh Fe site, Fe is bonded to three Sm, six Fe, and three Co atoms to form distorted FeSm3Fe6Co3 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe9Co cuboctahedra, faces with three CoSm2Fe9Co cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.53–2.67 Å. There are a spread of Fe–Co bond distances ranging from 2.46–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two Co atoms to form distorted FeSm3Fe7Co2 cuboctahedra that share corners with five CoSm2Fe10 cuboctahedra, corners with seven FeSm3Fe7Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with three FeSm3Fe7Co2 cuboctahedra, edges with three CoSm2Fe10 cuboctahedra, faces with three CoSm2Fe10 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. Both Fe–Co bond lengths are 2.47 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. Both Fe–Co bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to five Fe, three Co, and one C atom. There are two shorter (2.47 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are two shorter (2.44 Å) and one longer (2.74 Å) Fe–Co bond lengths. The Fe–C bond length is 1.84 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Co bond lengths. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Co atoms. There are one shorter (2.49 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.73 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, seven Fe, and three Co atoms. There are one shorter (2.50 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.75 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.75 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Co bond lengths. In the fifteenth Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, ten Fe, and three Co atoms. The Fe–Fe bond length is 2.36 Å. All Fe–Co bond lengths are 2.64 Å. In the sixteenth Fe site, Fe is bonded in a 5-coordinate geometry to one Sm, ten Fe, and three Co atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Co bond lengths. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, nine Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.33–2.66 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two Sm, nine Fe, and one Co atom to form distorted CoSm2Fe9Co cuboctahedra that share corners with four FeSm3Fe7Co2 cuboctahedra, corners with four CoSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four CoSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. The Co–Co bond length is 2.63 Å. In the second Co site, Co is bonded to two Sm and ten Fe atoms to form distorted CoSm2Fe10 cuboctahedra that share corners with four FeSm3Fe7Co2 cuboctahedra, corners with four CoSm2Fe10 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four CoSm2Fe9Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the third Co site, Co is bonded to two Sm and ten Fe atoms to form distorted CoSm2Fe10 cuboctahedra that share corners with four CoSm2Fe10 cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, faces with four CoSm2Fe10 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. In the fourth Co site, Co is bonded to two Sm, nine Fe, and one Co atom to form distorted CoSm2Fe9Co cuboctahedra that share corners with four CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, edges with four FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, faces with four CoSm2Fe9Co cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The Co–Co bond length is 2.65 Å. In the fifth Co site, Co is bonded in a 1-coordinate geometry to one Sm, ten Fe, and three Co atoms. There are two inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe7Co2 cuboctahedra, and faces with four equivalent CoSm2Fe10 cuboctahedra. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two CoSm2Fe9Co cuboctahedra, corners with eight FeSm3Fe7Co2 cuboctahedra, faces with four FeSm3Fe6Co3 cuboctahedra, and faces with four equivalent CoSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4TiFe33N4 by Materials Project

Sm4TiFe33N4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Sm–N bond lengths. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to nine Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.08–3.38 Å. Both Sm–N bond lengths are 2.50 Å. In the third Sm site, Sm is bonded in a bent 120 degrees geometry to nine Fe and two N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. Both Sm–N bond lengths are 2.50 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Ti, eight Fe, and two N atoms. The Sm–Ti bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.10–3.41 Å. Both Sm–N bond lengths are 2.51 Å. Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.78 Å. There are thirty-three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–N bond length is 1.88 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. The Fe–N bond length is 1.90 Å. In the fifth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with nine FeSm2TiFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.78 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with eight FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.78 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.57 Å. The Fe–N bond length is 1.90 Å. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–N bond length is 1.88 Å. In the ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, edges with two NSm2Fe4 octahedra, and faces with nine FeSm2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.81 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–N bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–N bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.56 Å. The Fe–N bond length is 1.93 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–N bond length is 1.92 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.66 Å. The Fe–N bond length is 1.93 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to one Ti, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.50–2.56 Å. The Fe–N bond length is 1.92 Å. In the seventeenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2TiFe9 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the eighteenth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form FeSm3TiFe8 cuboctahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with six FeSm2TiFe9 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. The Fe–N bond length is 1.92 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–N bond length is 1.92 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2TiFe9 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2TiFe9 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with four NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2Fe10 cuboctahedra, and faces with two NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. In the twenty-fifth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with seven FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with four FeSm2TiFe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with three FeSm2Fe10 cuboctahedra, faces with seven FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.65 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with seven FeSm2TiFe9 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with four FeSm2Fe10 cuboctahedra, faces with seven FeSm2TiFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.63 Å. In the twenty-eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with three FeSm2TiFe9 cuboctahedra, faces with eight FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Fe–Fe bond lengths are 2.65 Å. In the twenty-ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with thirteen FeSm2TiFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2Fe10 cuboctahedra, and faces with four NSm2Fe4 octahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the thirtieth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with thirteen FeSm2TiFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with eight FeSm2TiFe9 cuboctahedra, and faces with four NSm2Fe4 octahedra. The Fe–Fe bond length is 2.66 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti and six Fe atoms. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are four inequivalent N sites. In the first N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with nine FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with two FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with nine FeSm2TiFe9 cuboctahedra, corners with two NSm2Fe4 octahedra, an edgeedge with one FeSm2TiFe9 cuboctahedra, and faces with six FeSm2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the third N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, edges with two FeSm2TiFe9 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N site, N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight FeSm2Fe10 cuboctahedra, corners with two NSm2Fe4 octahedra, an edgeedge with one FeSm2Fe10 cuboctahedra, and faces with six FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cr3Fe31 by Materials Project

Sm4Cr3Fe31 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.28 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. In the fourth Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.16 Å. There are a spread of Sm–Fe bond distances ranging from 2.99–3.30 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.21 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.59–2.72 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.30–2.76 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with sixteen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are five shorter (2.42 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the sixth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with twenty-one FeSm2Cr2Fe8 cuboctahedra, edges with ten FeSm2Cr2Fe8 cuboctahedra, and faces with ten FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.61 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with seventeen FeSm2Cr2Fe8 cuboctahedra, edges with eight FeSm2CrFe9 cuboctahedra, and faces with twenty FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.63 Å. In the ninth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the tenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the eleventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3CrFe8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.64 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are two shorter (2.50 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.48 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are one shorter (2.49 Å) and one longer (2.72 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. The Fe–Fe bond length is 2.47 Å. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

36 MATERIALS SCIENCE↗