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DOE OSTI2020

Materials Data on Sm4Ga16Co3 by Materials Project

Sm4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form SmGa12 cuboctahedra that share corners with eight equivalent SmGa12 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with two equivalent GaSm4Ga8 cuboctahedra, faces with five equivalent SmGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Sm–Ga bond distances ranging from 3.04–3.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaSm4Ga8 cuboctahedra and faces with eight equivalent SmGa12 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.46 Å) Co–Ga bond lengths. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent SmGa12 cuboctahedra, a faceface with one GaSm4Ga8 cuboctahedra, and faces with four equivalent SmGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. In the tenth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6InCo2 by Materials Project

Sm6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.79 Å) and two longer (2.94 Å) Sm–Co bond lengths. The Sm–In bond length is 3.48 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.95 Å) and one longer (3.21 Å) Sm–Co bond lengths. There are one shorter (3.29 Å) and one longer (3.73 Å) Sm–In bond lengths. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.77 Å) and one longer (3.32 Å) Sm–Co bond lengths. There are one shorter (3.13 Å) and one longer (3.42 Å) Sm–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Sm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Sm atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAs2Pd3 by Materials Project

SmPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Sm–Pd bond distances ranging from 3.22–3.63 Å. There are a spread of Sm–As bond distances ranging from 3.12–3.25 Å. In the second Sm site, Sm is bonded to six Pd and six As atoms to form SmAs6Pd6 cuboctahedra that share edges with four equivalent PdSm4As4Pd4 cuboctahedra and faces with two equivalent SmAs6Pd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.18 Å) Sm–Pd bond lengths. All Sm–As bond lengths are 3.19 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, five Pd, and four As atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.42–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.75 Å. In the fourth Pd site, Pd is bonded to four equivalent Sm, four equivalent Pd, and four As atoms to form distorted PdSm4As4Pd4 cuboctahedra that share edges with four equivalent SmAs6Pd6 cuboctahedra and faces with two equivalent PdSm4As4Pd4 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.75 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, one Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.49–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Sm and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Sm and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Sm and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2V(Fe8N)2 by Materials Project

Sm2V(Fe8N)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a bent 120 degrees geometry to eight Fe and two equivalent N atoms. There are a spread of Sm–Fe bond distances ranging from 3.09–3.38 Å. Both Sm–N bond lengths are 2.49 Å. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to one V, eight Fe, and two equivalent N atoms. The Sm–V bond length is 3.20 Å. There are a spread of Sm–Fe bond distances ranging from 3.10–3.39 Å. Both Sm–N bond lengths are 2.50 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of V–Fe bond distances ranging from 2.29–2.76 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one V, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 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 V, 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 1.89 Å. In the third Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form distorted FeSm2VFe9 cuboctahedra that share corners with eight FeSm2VFe9 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with three FeSm2VFe9 cuboctahedra, edges with two equivalent NSm2Fe4 octahedra, and faces with nine FeSm2VFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one V, four Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.57 Å. The Fe–N bond length is 1.93 Å. In the fifth Fe site, Fe is bonded to three Sm, one V, and eight Fe atoms to form FeSm3VFe8 cuboctahedra that share corners with eleven FeSm2VFe9 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm2VFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are two shorter (2.46 Å) and two longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2VFe9 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, edges with four FeSm3VFe8 cuboctahedra, faces with eight FeSm2VFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are two shorter (2.47 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form distorted FeSm2VFe9 cuboctahedra that share corners with eight FeSm2VFe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four FeSm2VFe9 cuboctahedra, faces with eight FeSm2VFe9 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. The Fe–Fe bond length is 2.66 Å. In the ninth Fe site, Fe is bonded to two Sm, one V, and nine Fe atoms to form distorted FeSm2VFe9 cuboctahedra that share corners with fourteen FeSm2VFe9 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm2VFe9 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. The Fe–Fe bond length is 2.70 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to one V and six Fe atoms. N is bonded to two Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with ten FeSm2VFe9 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with two equivalent FeSm2VFe9 cuboctahedra, and faces with six FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Co2Sn by Materials Project

Sm6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.96 Å) and one longer (3.42 Å) Sm–Co bond lengths. There are one shorter (3.36 Å) and one longer (3.69 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.89 Å) and one longer (3.27 Å) Sm–Co bond lengths. There are one shorter (3.12 Å) and one longer (3.45 Å) Sm–Sn bond lengths. In the third Sm site, Sm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.82 Å) and two longer (2.90 Å) Sm–Co bond lengths. The Sm–Sn bond length is 3.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sm atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3SOF5 by Materials Project

Sm3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Sm–S bond lengths are 2.96 Å. There are one shorter (2.37 Å) and one longer (2.40 Å) Sm–O bond lengths. There are a spread of Sm–F bond distances ranging from 2.39–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Sm–S bond lengths are 2.94 Å. The Sm–O bond length is 2.30 Å. There are a spread of Sm–F bond distances ranging from 2.35–2.54 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Sm–S bond lengths are 2.95 Å. The Sm–O bond length is 2.31 Å. There are a spread of Sm–F bond distances ranging from 2.34–2.51 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Sm–S bond lengths are 3.07 Å. Both Sm–O bond lengths are 2.36 Å. There are a spread of Sm–F bond distances ranging from 2.36–2.50 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Sm–S bond lengths are 2.93 Å. There are a spread of Sm–F bond distances ranging from 2.35–2.45 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Sm–S bond lengths are 3.06 Å. Both Sm–O bond lengths are 2.37 Å. There are a spread of Sm–F bond distances ranging from 2.35–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Sm3+, two O2-, and ten F1- atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.16–3.31 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.17 Å. There are a spread of S–F bond distances ranging from 3.12–3.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ and three S2- atoms to form distorted OSm4S3 tetrahedra that share corners with three equivalent OSm4S3 tetrahedra, corners with seven FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, a faceface with one OSm4S3 tetrahedra, and faces with three FSm4S3 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ and three S2- atoms to form distorted OSm4S3 tetrahedra that share corners with three equivalent OSm4S3 tetrahedra, corners with seven FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, a faceface with one OSm4S3 tetrahedra, and faces with three FSm4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with four FSm4S3 tetrahedra, corners with six OSm4S3 tetrahedra, edges with six FSm4S3 tetrahedra, faces with two OSm4S3 tetrahedra, and faces with two equivalent FSm4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with two equivalent OSm4S3 tetrahedra, corners with eight FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, faces with two equivalent OSm4S3 tetrahedra, and faces with two FSm4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with two equivalent OSm4S3 tetrahedra, corners with eight FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, faces with two equivalent OSm4S3 tetrahedra, and faces with two FSm4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with four OSm4S3 tetrahedra, corners with six FSm4S3 tetrahedra, edges with two equivalent FSm4S3 tetrahedra, edges with four OSm4S3 tetrahedra, and faces with four FSm4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5(Sn5Rh2)2 by Materials Project

Sm5(Rh2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Sm–Rh bond lengths are 3.52 Å. There are eight shorter (3.26 Å) and four longer (3.56 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded to four equivalent Rh and eight Sn atoms to form face-sharing SmSn8Rh4 cuboctahedra. All Sm–Rh bond lengths are 3.31 Å. There are a spread of Sm–Sn bond distances ranging from 3.15–3.33 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Rh and ten Sn atoms. All Sm–Rh bond lengths are 3.63 Å. There are four shorter (3.50 Å) and six longer (3.60 Å) Sm–Sn bond lengths. Rh is bonded in a 5-coordinate geometry to five Sm and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.78 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Sm and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Sm and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15C2 by Materials Project

Sm2Fe15Ga2C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.44 Å. Both Sm–C bond lengths are 2.52 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.49 Å. Both Sm–C bond lengths are 2.55 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.79 Å. Both Fe–Ga bond lengths are 2.68 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 2.57–2.77 Å. In the 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 2.45–2.61 Å. The Fe–C bond length is 1.85 Å. In the fourth 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 2.48–2.55 Å. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with three FeSm2GaFe9 cuboctahedra, edges with two equivalent CSm2GaFe3 octahedra, and faces with nine FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.71 Å. The Fe–Ga bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with eight FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with fourteen FeSm2GaFe9 cuboctahedra, edges with two FeSm3Ga2Fe7 cuboctahedra, faces with ten FeSm2GaFe9 cuboctahedra, and faces with four equivalent CSm2GaFe3 octahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.51 Å. In the eighth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Fe–Ga bond lengths are 2.59 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm2GaFe9 cuboctahedra, corners with four equivalent CSm2GaFe3 octahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with eight FeSm2GaFe9 cuboctahedra, and faces with two equivalent CSm2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. C is bonded to two Sm, three Fe, and one Ga atom to form CSm2GaFe3 octahedra that share corners with ten FeSm2GaFe9 cuboctahedra, corners with two equivalent CSm2GaFe3 octahedra, edges with two equivalent FeSm2GaFe9 cuboctahedra, and faces with six FeSm2GaFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa2Ni3 by Materials Project

SmNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Sm–Ni bond distances ranging from 3.05–3.13 Å. There are three shorter (3.24 Å) and six longer (3.27 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.83–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.55 Å. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded to four Sm, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Sm, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Cr(Fe8C)2 by Materials Project

Sm2Cr(Fe8C)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.40 Å. Both Sm–C bond lengths are 2.53 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two equivalent C atoms. The Sm–Cr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.44 Å. Both Sm–C bond lengths are 2.54 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 2.31–2.74 Å. There are ten inequivalent Fe sites. In the first 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 equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, faces with eight FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.69 Å. In the second 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 2.45–2.58 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with eleven FeSm3CrFe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm3CrFe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the fourth 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 2.45–2.57 Å. The Fe–C bond length is 1.92 Å. In the fifth 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 2.44–2.46 Å. The Fe–C bond length is 1.85 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 2.43–2.48 Å. The Fe–C bond length is 1.86 Å. In the 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 FeSm3CrFe8 cuboctahedra, corners with four equivalent CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two equivalent CSm2Fe4 octahedra, and faces with nine FeSm3CrFe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the eighth 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 two equivalent CSm2Fe4 octahedra, edges with four FeSm3CrFe8 cuboctahedra, faces with eight FeSm3CrFe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. The Fe–Fe bond length is 2.67 Å. In the ninth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with fourteen FeSm3CrFe8 cuboctahedra, edges with two FeSm3Fe9 cuboctahedra, faces with ten FeSm3CrFe8 cuboctahedra, and faces with four equivalent CSm2Fe4 octahedra. The Fe–Fe bond length is 2.68 Å. In the tenth Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm3CrFe8 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with two equivalent FeSm2CrFe9 cuboctahedra, and faces with six FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Sm4Ni7AgO20 by Materials Project

Sm4La4Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.93 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.80 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.86 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.44 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.97 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.94 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.97 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.59 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.00 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.85 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.78 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.98 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–3.02 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.51 Å. There are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.96 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ni–O bond distances ranging from 1.99–2.25 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.20 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–27°. There are a spread of Ni–O bond distances ranging from 1.95–2.27 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are four shorter (2.01 Å) and two longer (2.16 Å) Ni–O bond lengths. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.23 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corne

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Co14B by Materials Project

Sm2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Sm–Co bond distances ranging from 2.95–3.24 Å. Both Sm–B bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to sixteen Co and one B atom. There are a spread of Sm–Co bond distances ranging from 2.95–3.30 Å. The Sm–B bond length is 2.82 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Sm and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoSm2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.58 Å. In the second Co site, Co is bonded to four Sm and eight Co atoms to form a mixture of corner and face-sharing CoSm4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Sm, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.70 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Sm and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Sm, seven Co, and one B atom. The Co–Co bond length is 2.51 Å. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded to three Sm and nine Co atoms to form distorted CoSm3Co9 cuboctahedra that share corners with fourteen CoSm2Co10 cuboctahedra, edges with three CoSm3Co9 cuboctahedra, and faces with twelve CoSm2Co10 cuboctahedra. The Co–Co bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Sm and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2P3Pt4 by Materials Project

Sm2Pt4P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 6-coordinate geometry to nine Pt1- and six P+0.33- atoms. There are a spread of Sm–Pt bond distances ranging from 3.20–3.35 Å. All Sm–P bond lengths are 3.12 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 6-coordinate geometry to nine Pt1- and six P+0.33- atoms. There are a spread of Sm–Pt bond distances ranging from 3.20–3.35 Å. All Sm–P bond lengths are 3.12 Å. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded in a 3-coordinate geometry to five Sm+2.50+ and three P+0.33- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Pt–P bond lengths. In the second Pt1- site, Pt1- is bonded in a 12-coordinate geometry to four equivalent Sm+2.50+ and four P+0.33- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pt–P bond lengths. There are four inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Sm+2.50+ and five Pt1- atoms. In the second P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Sm+2.50+ and five Pt1- atoms. There are a spread of P–Pt bond distances ranging from 2.33–2.52 Å. In the third P+0.33- site, P+0.33- is bonded in a 8-coordinate geometry to four Sm+2.50+ and four equivalent Pt1- atoms. In the fourth P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Sm+2.50+ and five Pt1- atoms. All P–Sm bond lengths are 3.12 Å. The P–Pt bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3NiGe2 by Materials Project

Sm3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Sm–Ni bond length is 2.88 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.27 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Sm–Ni bond lengths are 2.89 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.68 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (3.01 Å) and two longer (3.07 Å) Sm–Ni bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.02–3.12 Å. Ni is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. There are one shorter (2.52 Å) and two longer (2.53 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Sm and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5P12Ru19 by Materials Project

Sm5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Sm–Ru bond distances ranging from 3.06–3.37 Å. There are four shorter (3.08 Å) and two longer (3.12 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.15 Å) and six longer (3.16 Å) Sm–Ru bond lengths. All Sm–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.82 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.84 Å. There are two shorter (2.30 Å) and two longer (2.35 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sm, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are one shorter (2.37 Å) and three longer (2.41 Å) Ru–P bond lengths. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Sm, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFe2Co2B by Materials Project

SmCo2Fe2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to ten Fe and eight Co atoms. There are six shorter (2.96 Å) and four longer (3.25 Å) Sm–Fe bond lengths. There are two shorter (3.23 Å) and six longer (3.24 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six equivalent B atoms. All Sm–Fe bond lengths are 2.98 Å. There are a spread of Sm–Co bond distances ranging from 2.91–2.97 Å. There are four shorter (2.95 Å) and two longer (2.99 Å) Sm–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–B bond lengths are 2.10 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm, two equivalent Fe, and four Co atoms. There are a spread of Fe–Co bond distances ranging from 2.46–2.50 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm, two equivalent Fe, and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe14B by Materials Project

Sm2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.23 Å. Both Sm–B bond lengths are 3.26 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Sm–Fe bond distances ranging from 3.05–3.36 Å. The Sm–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.64 Å. In the second Fe site, Fe is bonded to four Sm and eight Fe atoms to form a mixture of corner and face-sharing FeSm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Sm, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Sm, seven Fe, and one B atom. The Fe–Fe bond length is 2.58 Å. The Fe–B bond length is 2.08 Å. In the sixth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with fourteen FeSm2Fe10 cuboctahedra, edges with three FeSm3Fe9 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. The Fe–Fe bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Sm and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFe2Ni2B by Materials Project

SmFe2Ni2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are four shorter (2.91 Å) and two longer (2.93 Å) Sm–Ni bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eight Fe, four equivalent Ni, and six equivalent B atoms. There are a spread of Sm–Fe bond distances ranging from 2.93–2.97 Å. All Sm–Ni bond lengths are 2.90 Å. All Sm–B bond lengths are 2.92 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Fe–Ni bond lengths are 2.48 Å. Both Fe–B bond lengths are 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Fe–Ni bond lengths are 2.48 Å. Both Fe–B bond lengths are 2.12 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Fe–Ni bond lengths are 2.47 Å. Both Fe–B bond lengths are 2.09 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm, four Fe, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Sm, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm, four Fe, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗