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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↗
DOE OSTI2020

Materials Data on Sm2F by Materials Project

Sm2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Sm2F sheets oriented in the (1, 0, 0) direction. In two of the Sm2F sheets, there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a trigonal non-coplanar geometry to three F atoms. There are two shorter (2.36 Å) and one longer (2.40 Å) Sm–F bond lengths. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.41 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.38 Å. In the fifth Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the sixth Sm site, Sm is bonded in a single-bond geometry to one F atom. The Sm–F bond length is 2.39 Å. There are three inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the third F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In two of the Sm2F sheets, there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a linear geometry to two F atoms. Both Sm–F bond lengths are 2.37 Å. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.39 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Sm2Se3)4 by Materials Project

Ca(Sm2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.20 Å. There are eight inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the third Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.17 Å. In the fourth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.17 Å. In the fifth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. In the sixth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two SmSe8 hexagonal bipyramids, and faces with eight SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.97–3.18 Å. In the seventh Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.16 Å. In the eighth Sm+2.75+ site, Sm+2.75+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with eight SmSe8 hexagonal bipyramids, edges with four SmSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.98–3.18 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form a mixture of distorted edge, corner, and face-sharing SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeCaSm5 octahedra, edges with six SeSm6 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeSm6 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeCaSm5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to one Ca2+ and five Sm+2.75+ atoms to form distorted SeCaSm5 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se2- site, Se2- is bonded to six Sm+2.75+ atoms to form distorted SeSm6 octahedra that share corners with fifteen SeSm6 octahedra, edges with six SeCaSm5 octahedra, and faces with five SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4TiFe33 by Materials Project

Sm4TiFe33 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 9-coordinate geometry to one Ti and eighteen Fe atoms. The Sm–Ti bond length is 3.17 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.35 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.28 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.29 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 2.38–2.79 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the sixth Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the seventh Fe site, Fe is bonded to three Sm, one Ti, and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3TiFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the ninth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eleventh Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the twelfth Fe site, Fe is bonded to two Sm, one Ti, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the thirteenth 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 2.48–2.76 Å. In the fourteenth 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 2.52–2.82 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.77 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Ti, and nine Fe atoms. There are one shorter (2.54 Å) and one longer (2.82 Å) Fe–Fe bond lengths. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.76 Å) Fe–Fe bond lengths. In the nineteenth 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 twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Ni18P11 by Materials Project

Sm8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.97–3.09 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are four shorter (3.00 Å) and four longer (3.08 Å) Sm–Ni bond lengths. There are four shorter (2.96 Å) and two longer (3.01 Å) Sm–P bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. All Sm–P bond lengths are 3.04 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.01 Å. In the fifth Sm site, Sm is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing SmNi6P6 cuboctahedra. All Sm–Ni bond lengths are 3.00 Å. All Sm–P bond lengths are 2.98 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.52 Å. There are one shorter (2.21 Å) and two longer (2.36 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the ninth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted face and edge-sharing NiSm4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4ZrFe33 by Materials Project

Sm4ZrFe33 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 8-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.30 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.29 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.98–3.32 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.89 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.67 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to three Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.58 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the thirteenth Fe site, Fe is bonded in a 11-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the fourteenth 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 2.49–2.79 Å. In the fifteenth 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 2.50–2.78 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. There are one shorter (2.57 Å) and one longer (2.83 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. The Fe–Fe bond length is 2.59 Å. In the eighteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are one shorter (2.51 Å) and two longer (2.75 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CrFe33 by Materials Project

Sm4CrFe33 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 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.15 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.30 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.28 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. 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 twenty-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 2.44–2.77 Å. In the second 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 2.43–2.77 Å. In the third 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 fourth 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 2.43–2.75 Å. In the fifth 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 2.43–2.75 Å. In the sixth 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 seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the ninth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3CrFe8 cuboctahedra, edges with six FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the eleventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the twelfth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the thirteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, and faces with ten FeSm3CrFe8 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3CrFe8 cuboctahedra. In the sixteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the seventeenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the eighteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with fifteen FeSm3Fe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3CrFe8 cuboctahedra. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm23Mg4Rh7 by Materials Project

Mg4Sm23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.65 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.67 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.86 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 (2.99 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Sm–Rh bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. All Sm–Rh bond lengths are 2.87 Å. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 3.60 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 2.90 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.47 Å) and one longer (3.60 Å) Sm–Rh bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Sm–Rh bond lengths are 2.86 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Mg by Materials Project

MgSm5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Sm atoms to form MgSm12 cuboctahedra that share corners with six equivalent MgSm12 cuboctahedra, corners with twelve equivalent SmSm9Mg3 cuboctahedra, edges with six equivalent MgSm12 cuboctahedra, edges with twelve SmSm10Mg2 cuboctahedra, and faces with twenty SmSm10Mg2 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.61 Å) Mg–Sm bond lengths. There are six inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å. In the second Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å. In the third Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å. In the fourth Sm site, Sm is bonded to three equivalent Mg and nine Sm atoms to form SmSm9Mg3 cuboctahedra that share corners with six equivalent MgSm12 cuboctahedra, corners with twelve equivalent SmSm9Mg3 cuboctahedra, edges with eighteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are one shorter (3.57 Å) and three longer (3.61 Å) Sm–Sm bond lengths. In the fifth Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm9Mg3 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. There are two shorter (3.55 Å) and one longer (3.75 Å) Sm–Sm bond lengths. In the sixth Sm site, Sm is bonded to two equivalent Mg and ten Sm atoms to form distorted SmSm10Mg2 cuboctahedra that share corners with eighteen SmSm10Mg2 cuboctahedra, edges with four equivalent MgSm12 cuboctahedra, edges with fourteen SmSm10Mg2 cuboctahedra, faces with four equivalent MgSm12 cuboctahedra, and faces with sixteen SmSm10Mg2 cuboctahedra. Both Sm–Mg bond lengths are 3.51 Å. There are a spread of Sm–Sm bond distances ranging from 3.51–3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31(CoC2)3 by Materials Project

Sm4Fe31(CoC2)3 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 trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the second Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.11–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.14–3.37 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. 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 2.38–2.75 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 2.38–2.75 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.66–2.75 Å. The Fe–Co bond length is 2.65 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.66–2.73 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. Both Fe–Co bond lengths are 2.47 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. The Fe–Co bond length is 2.47 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 four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.45 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Co bond length is 2.47 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-seventh Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the second Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the third Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.87 Å. There are six 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 FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the second C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe8Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe8Co2 cuboctahedra, corners with four CSm2Fe3Co octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the sixth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11Cd45 by Materials Project

Sm11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.18–3.71 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.56 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.20–3.85 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.29 Å) and twelve longer (3.41 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.17–3.44 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.32 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.40 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are one shorter (3.07 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Sm and eight Cd atoms. There are one shorter (3.04 Å) and three longer (3.06 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Cd atoms. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. All Cd–Sm bond lengths are 3.48 Å. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Sm and twelve equivalent Cd atoms. In the ninth Cd site, Cd is bonded to four Sm and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.35 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Sm and nine Cd atoms. There are one shorter (3.05 Å) and two longer (3.26 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. Both Cd–Cd bond lengths are 2.93 Å. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to four Sm and eight Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the fourteenth Cd site, Cd is bonded in a 9-coordinate geometry to five Sm and eight Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Br11 by Materials Project

Sm5Br11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sm+2.20+ sites. In the first Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.11 Å. In the second Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.65 Å. In the third Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.90–3.11 Å. In the fourth Sm+2.20+ site, Sm+2.20+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.95–3.62 Å. In the fifth Sm+2.20+ site, Sm+2.20+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.91–3.14 Å. In the sixth Sm+2.20+ site, Sm+2.20+ is bonded to seven Br1- atoms to form a mixture of distorted corner and edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.97–3.09 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four Sm+2.20+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to four Sm+2.20+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms. In the ninth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 tetrahedra. In the tenth Br1- site, Br1- is bonded to four Sm+2.20+ atoms to form a mixture of distorted corner and edge-sharing BrSm4 trigonal pyramids. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sm+2.20+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Sm+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11Hg45 by Materials Project

Sm11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.19–3.39 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.20–3.89 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.39 Å) and twelve longer (3.47 Å) Sm–Hg bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.39–3.63 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.21–3.69 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Sm and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.23 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Sm atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three Sm and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.86–3.31 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sm and four Hg atoms. There are two shorter (2.90 Å) and two longer (3.07 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 12-coordinate geometry to four Sm and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.84–3.02 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Sm and five Hg atoms. There are one shorter (3.07 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Sm and eight Hg atoms. Both Hg–Hg bond lengths are 3.33 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Sm and eight Hg atoms. There are one shorter (2.97 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Sm and one Hg atom. The Hg–Hg bond length is 3.03 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Sm and five Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sm and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to four Sm and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 1-coordinate geometry to four Sm and four Hg atoms. There are one shorter (3.28 Å) and three longer (3.55 Å) Hg–Sm bond lengths. There are three shorter (3.07 Å) and one longer (3.37 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBC by Materials Project

SmBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.87–2.99 Å. There are a spread of Sm–C bond distances ranging from 2.51–2.83 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Sm–B bond distances ranging from 2.61–2.98 Å. There are a spread of Sm–C bond distances ranging from 2.56–3.07 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.83 Å. There are a spread of Sm–C bond distances ranging from 2.65–2.71 Å. In the fourth Sm site, Sm is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.69–2.93 Å. There are a spread of Sm–C bond distances ranging from 2.56–3.00 Å. In the fifth Sm site, Sm is bonded in a 9-coordinate geometry to four B and five C atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.93 Å. There are a spread of Sm–C bond distances ranging from 2.54–2.95 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Sm and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the third B site, B is bonded in a distorted single-bond geometry to six Sm and one C atom. The B–C bond length is 1.51 Å. In the fourth B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–C bond length. In the fifth B site, B is bonded in a bent 150 degrees geometry to five Sm and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted octahedral geometry to five Sm and one B atom. In the second C site, C is bonded in a 1-coordinate geometry to five Sm and one B atom. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms. In the fourth C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five Sm and two B atoms.

36 MATERIALS SCIENCE↗