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DOE OSTI2020

Materials Data on TaVCo by Materials Project

TaVCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.94–3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. There are one shorter (2.94 Å) and two longer (3.01 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. Both Ta–Ta bond lengths are 3.01 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Co atoms. The Ta–Ta bond length is 2.94 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.93 Å. There are a spread of Ta–Co bond distances ranging from 2.83–2.87 Å. In the eighth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Co atoms. There are a spread of Ta–V bond distances ranging from 2.88–2.93 Å. There are three shorter (2.78 Å) and four longer (2.89 Å) Ta–Co bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Co atoms to form distorted VTa6Co6 cuboctahedra that share corners with four equivalent CoTa6V4Co2 cuboctahedra, corners with fourteen VTa6Co6 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with four equivalent VTa6V4Co2 cuboctahedra, and faces with fourteen CoTa6V4Co2 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.36–2.47 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with eight VTa6Co6 cuboctahedra, corners with ten CoTa6V4Co2 cuboctahedra, edges with two equivalent VTa6V4Co2 cuboctahedra, edges with four equivalent CoTa6V2Co4 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with ten VTa6Co6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.35–2.51 Å. Both V–Co bond lengths are 2.54 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Co atoms to form distorted VTa6V4Co2 cuboctahedra that share corners with six VTa6Co6 cuboctahedra, corners with twelve CoTa6V4Co2 cuboctahedra, edges with six VTa6Co6 cuboctahedra, faces with eight equivalent VTa6V4Co2 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. Both V–Co bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four V, and two equivalent Co atoms to form CoTa6V4Co2 cuboctahedra that share corners with four equivalent CoTa6V2Co4 cuboctahedra, corners with eight VTa6Co6 cuboctahedra, edges with six equivalent CoTa6V4Co2 cuboctahedra, faces with eight CoTa6V4Co2 cuboctahedra, and faces with twelve VTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to six Ta, two equivalent V, and four Co atoms to form distorted CoTa6V2Co4 cuboctahedra that share corners with eight CoTa6V4Co2 cuboctahedra, corners with ten VTa6V4Co2 cuboctahedra, edges with two equivalent CoTa6V2Co4 cuboctahedra, edges with four equivalent VTa6V4Co2 cuboctahedra, faces with eight VTa6Co6 cuboctahedra, and faces with ten CoTa6V4Co2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Co8Si by Materials Project

Zr3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are nine shorter (2.83 Å) and three longer (2.85 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and one Si atom. There are a spread of Zr–Co bond distances ranging from 2.71–3.04 Å. The Zr–Si bond length is 2.99 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and three equivalent Si atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.88 Å. All Zr–Si bond lengths are 2.85 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Zr, six Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. Both Co–Si bond lengths are 3.01 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Si atom to form a mixture of edge, face, and corner-sharing CoZr5Co6Si cuboctahedra. There are two shorter (2.40 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Si bond length is 2.50 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Si atoms to form CoZr3Co6Si3 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr3Co6Si3 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. All Co–Si bond lengths are 2.81 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. Si is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr2Co9 by Materials Project

YZr2Co9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.11 Å) and one longer (3.35 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.81–3.05 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to one Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form distorted CoY2Zr3Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the second Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form distorted CoYZr4Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fourth Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoY2Zr3Co7 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoY2Zr3Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrCo by Materials Project

CrCoV is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are a spread of V–V bond distances ranging from 2.81–2.87 Å. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. In the second V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are two shorter (2.87 Å) and one longer (2.95 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the third V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the fourth V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are one shorter (2.81 Å) and one longer (2.85 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. The V–V bond length is 2.95 Å. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to four V, seven Cr, and five Co atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) V–V bond lengths. There are a spread of V–Cr bond distances ranging from 2.72–2.77 Å. There are a spread of V–Co bond distances ranging from 2.71–2.75 Å. In the seventh V site, V is bonded in a 7-coordinate geometry to four V, five Cr, and seven Co atoms. There are a spread of V–Cr bond distances ranging from 2.74–2.78 Å. There are a spread of V–Co bond distances ranging from 2.66–2.77 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six V and six Co atoms. There are a spread of Cr–Co bond distances ranging from 2.22–2.40 Å. In the second Cr site, Cr is bonded to six V, four Cr, and two equivalent Co atoms to form distorted CrV6Cr4Co2 cuboctahedra that share corners with four equivalent CrV6Cr4Co2 cuboctahedra, corners with ten CoV6Cr4Co2 cuboctahedra, edges with two equivalent CrV6Cr4Co2 cuboctahedra, edges with four equivalent CoV6Cr2Co4 cuboctahedra, faces with eight CrV6Cr4Co2 cuboctahedra, and faces with eight CoV6Cr4Co2 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.23–2.40 Å. Both Cr–Co bond lengths are 2.42 Å. In the third Cr site, Cr is bonded to six V, four equivalent Cr, and two equivalent Co atoms to form distorted CrV6Cr4Co2 cuboctahedra that share corners with four equivalent CrV6Cr4Co2 cuboctahedra, corners with twelve CoV6Cr4Co2 cuboctahedra, edges with two equivalent CrV6Cr4Co2 cuboctahedra, faces with eight equivalent CrV6Cr4Co2 cuboctahedra, and faces with ten CoV6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.41 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six V, four Cr, and two equivalent Co atoms to form CoV6Cr4Co2 cuboctahedra that share corners with four equivalent CoV6Cr2Co4 cuboctahedra, corners with six CrV6Cr4Co2 cuboctahedra, edges with six equivalent CoV6Cr4Co2 cuboctahedra, faces with eight CoV6Cr4Co2 cuboctahedra, and faces with nine CrV6Cr4Co2 cuboctahedra. Both Co–Co bond lengths are 2.35 Å. In the second Co site, Co is bonded to six V, two equivalent Cr, and four Co atoms to form distorted CoV6Cr2Co4 cuboctahedra that share corners with eight CoV6Cr4Co2 cuboctahedra, corners with ten CrV6Cr4Co2 cuboctahedra, edges with two equivalent CoV6Cr2Co4 cuboctahedra, edges with four equivalent CrV6Cr4Co2 cuboctahedra, faces with four CrV6Cr4Co2 cuboctahedra, and faces with ten CoV6Cr4Co2 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.38 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAl5 by Materials Project

SmAl5 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of Sm–Al bond distances ranging from 3.19–3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm and four Al atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Sm and six Al atoms. All Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded to four equivalent Sm and eight Al atoms to form a mixture of edge, corner, and face-sharing AlSm4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.86 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to three equivalent Sm and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFe by Materials Project

FeTa is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.12 Å. All Ta–Fe bond lengths are 2.66 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.76–3.11 Å. All Ta–Fe bond lengths are 2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Fe atoms. There are three shorter (2.84 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are three shorter (2.83 Å) and six longer (2.99 Å) Ta–Fe bond lengths. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.91 Å. There are a spread of Ta–Fe bond distances ranging from 2.77–2.93 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. All Ta–Ta bond lengths are 2.81 Å. There are three shorter (2.79 Å) and three longer (2.83 Å) Ta–Fe bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.82 Å) Ta–Fe bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa8Fe4 cuboctahedra, edges with six equivalent TaTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa8Fe4 cuboctahedra. All Ta–Fe bond lengths are 2.55 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Ta and five Fe atoms to form FeTa7Fe5 cuboctahedra that share corners with fifteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, and faces with thirteen FeTa7Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the second Fe site, Fe is bonded to eight Ta and four equivalent Fe atoms to form distorted FeTa8Fe4 cuboctahedra that share corners with two equivalent TaTa6Fe6 cuboctahedra, corners with thirteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, faces with three equivalent TaTa6Fe6 cuboctahedra, and faces with ten equivalent FeTa8Fe4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa7Fe5 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa7Fe5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgCo9 by Materials Project

Ce2MgCo9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.33 Å) Mg–Ce bond lengths. There are a spread of Mg–Co bond distances ranging from 2.82–3.01 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Mg and eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.85–3.22 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.83–2.99 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.85 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to one Mg, four Ce, and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoCe4MgCo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.51 Å. In the fourth Co site, Co is bonded to two equivalent Mg, three Ce, and seven Co atoms to form a mixture of face, edge, and corner-sharing CoCe3Mg2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifth Co site, Co is bonded to three equivalent Mg, three equivalent Ce, and six Co atoms to form CoCe3Mg3Co6 cuboctahedra that share corners with twelve CoCe4MgCo7 cuboctahedra, edges with six equivalent CoCe3Mg3Co6 cuboctahedra, and faces with eighteen CoCe4MgCo7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2VCo3 by Materials Project

Zr2VCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Co atoms. There are one shorter (2.93 Å) and three longer (3.08 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.98 Å. There are three shorter (2.80 Å) and six longer (2.94 Å) Zr–Co bond lengths. V is bonded to six equivalent Zr and six equivalent Co atoms to form distorted VZr6Co6 cuboctahedra that share corners with six equivalent VZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent VZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6V2Co4 cuboctahedra. All V–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent V, and four equivalent Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with four equivalent VZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent CoZr6V2Co4 cuboctahedra, faces with six equivalent VZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6V2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe4Co13 by Materials Project

Sm2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Sm–Fe bond lengths are 3.23 Å. There are a spread of Sm–Co bond distances ranging from 3.01–3.18 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.07 Å) and three longer (3.28 Å) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.01–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Fe, and nine Co atoms to form distorted FeSm2FeCo9 cuboctahedra that share corners with four equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with six CoSm3Fe3Co6 cuboctahedra, faces with four equivalent FeSm2FeCo9 cuboctahedra, and faces with six CoSm3Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.67 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Sm, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the second Co site, Co is bonded to three Sm, three Fe, and six Co atoms to form CoSm3Fe3Co6 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the third Co site, Co is bonded to three Sm, two equivalent Fe, and seven Co atoms to form CoSm3Fe2Co7 cuboctahedra that share corners with five equivalent FeSm2FeCo9 cuboctahedra, corners with ten CoSm3Fe3Co6 cuboctahedra, edges with three equivalent FeSm2FeCo9 cuboctahedra, edges with five CoSm3Fe3Co6 cuboctahedra, faces with three equivalent FeSm2FeCo9 cuboctahedra, and faces with seven CoSm3Fe3Co6 cuboctahedra. The Co–Co bond length is 2.62 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Sm, four Fe, and nine Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiMn4 by Materials Project

ZrTiMn4 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. All Zr–Zr bond lengths are 3.01 Å. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr3Ti3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.35–2.53 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. In the third Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(PdAu)5 by Materials Project

U2(PdAu)5 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to ten Pd and six Au atoms. There are a spread of U–Pd bond distances ranging from 3.16–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.19 Å. In the second U site, U is bonded in a 12-coordinate geometry to seven Pd and nine Au atoms. There are a spread of U–Pd bond distances ranging from 3.18–3.36 Å. There are a spread of U–Au bond distances ranging from 3.17–3.21 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent U, five Pd, and four Au atoms. There are a spread of Pd–Pd bond distances ranging from 2.72–3.19 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) Pd–Au bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.73 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three U, four Pd, and five Au atoms. There are two shorter (3.17 Å) and one longer (3.18 Å) Pd–Pd bond lengths. There are a spread of Pd–Au bond distances ranging from 2.71–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four U, three Pd, and nine Au atoms. There are a spread of Pd–Au bond distances ranging from 3.18–3.20 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four U, six Pd, and six Au atoms. There are a spread of Pd–Au bond distances ranging from 3.17–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are two shorter (2.71 Å) and one longer (2.72 Å) Au–Au bond lengths. In the second Au site, Au is bonded to three U, six Pd, and three Au atoms to form a mixture of distorted corner, edge, and face-sharing AuU3Pd6Au3 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.69–2.74 Å. In the third Au site, Au is bonded to three equivalent U, five Pd, and four Au atoms to form AuU3Pd5Au4 cuboctahedra that share corners with eight AuU3Pd6Au3 cuboctahedra, edges with six equivalent AuU3Pd5Au4 cuboctahedra, and faces with twelve AuU3Pd6Au3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSiNi4 by Materials Project

TbNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.11 Å. All Tb–Si bond lengths are 3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, five Ni, and two equivalent Si atoms. There are four shorter (2.47 Å) and one longer (2.58 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Si atoms to form NiTb4Si2Ni6 cuboctahedra that share corners with four equivalent SiTb4Ni8 cuboctahedra, corners with twelve equivalent NiTb4Si2Ni6 cuboctahedra, edges with four equivalent SiTb4Ni8 cuboctahedra, edges with six equivalent NiTb4Si2Ni6 cuboctahedra, faces with four equivalent SiTb4Ni8 cuboctahedra, and faces with six equivalent NiTb4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.41 Å. Si is bonded to four equivalent Tb and eight Ni atoms to form distorted SiTb4Ni8 cuboctahedra that share corners with eight equivalent NiTb4Si2Ni6 cuboctahedra, corners with eight equivalent SiTb4Ni8 cuboctahedra, edges with two equivalent SiTb4Ni8 cuboctahedra, edges with eight equivalent NiTb4Si2Ni6 cuboctahedra, faces with two equivalent SiTb4Ni8 cuboctahedra, and faces with eight equivalent NiTb4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe4Co13 by Materials Project

Nd2Fe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Nd–Fe bond lengths are 3.23 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.18 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.07 Å) and three longer (3.28 Å) Nd–Fe bond lengths. There are a spread of Nd–Co bond distances ranging from 3.02–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two Nd, one Fe, and nine Co atoms to form distorted FeNd2FeCo9 cuboctahedra that share corners with four equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with six CoNd3Fe3Co6 cuboctahedra, faces with four equivalent FeNd2FeCo9 cuboctahedra, and faces with six CoNd3Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are a spread of Fe–Co bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.35–2.66 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Nd, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.68 Å. In the second Co site, Co is bonded to three Nd, three Fe, and six Co atoms to form CoNd3Fe3Co6 cuboctahedra that share corners with five equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with three equivalent FeNd2FeCo9 cuboctahedra, edges with five CoNd3Fe3Co6 cuboctahedra, faces with three equivalent FeNd2FeCo9 cuboctahedra, and faces with seven CoNd3Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the third Co site, Co is bonded to three Nd, two equivalent Fe, and seven Co atoms to form CoNd3Fe2Co7 cuboctahedra that share corners with five equivalent FeNd2FeCo9 cuboctahedra, corners with ten CoNd3Fe3Co6 cuboctahedra, edges with three equivalent FeNd2FeCo9 cuboctahedra, edges with five CoNd3Fe3Co6 cuboctahedra, faces with three equivalent FeNd2FeCo9 cuboctahedra, and faces with seven CoNd3Fe3Co6 cuboctahedra. The Co–Co bond length is 2.62 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Nd, four Fe, and nine Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe by Materials Project

FeNb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and nine equivalent Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–2.96 Å. There are three shorter (2.90 Å) and six longer (3.00 Å) Nb–Fe bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Fe atoms. There are one shorter (2.72 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.76–2.93 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. There are one shorter (2.64 Å) and six longer (3.14 Å) Nb–Nb bond lengths. All Nb–Fe bond lengths are 2.69 Å. In the fourth Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. All Nb–Nb bond lengths are 3.13 Å. All Nb–Fe bond lengths are 2.71 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. All Nb–Nb bond lengths are 2.84 Å. All Nb–Fe bond lengths are 2.82 Å. In the sixth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.83 Å) Nb–Fe bond lengths. In the seventh Nb site, Nb is bonded to six equivalent Nb and six equivalent Fe atoms to form distorted NbNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb8Fe4 cuboctahedra, edges with six equivalent NbNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb8Fe4 cuboctahedra. All Nb–Fe bond lengths are 2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Nb and five Fe atoms to form FeNb7Fe5 cuboctahedra that share corners with fifteen FeNb7Fe5 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, and faces with thirteen FeNb7Fe5 cuboctahedra. There are one shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to eight Nb and four equivalent Fe atoms to form distorted FeNb8Fe4 cuboctahedra that share corners with two equivalent NbNb6Fe6 cuboctahedra, corners with thirteen FeNb7Fe5 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, faces with three equivalent NbNb6Fe6 cuboctahedra, and faces with ten equivalent FeNb8Fe4 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb7Fe5 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb7Fe5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSiNi4 by Materials Project

HoNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Ho–Ni bond distances ranging from 2.79–3.10 Å. All Ho–Si bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Si atoms to form NiHo4Si2Ni6 cuboctahedra that share corners with four equivalent SiHo4Ni8 cuboctahedra, corners with twelve equivalent NiHo4Si2Ni6 cuboctahedra, edges with four equivalent SiHo4Ni8 cuboctahedra, edges with six equivalent NiHo4Si2Ni6 cuboctahedra, faces with four equivalent SiHo4Ni8 cuboctahedra, and faces with six equivalent NiHo4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Ho and eight Ni atoms to form distorted SiHo4Ni8 cuboctahedra that share corners with eight equivalent NiHo4Si2Ni6 cuboctahedra, corners with eight equivalent SiHo4Ni8 cuboctahedra, edges with two equivalent SiHo4Ni8 cuboctahedra, edges with eight equivalent NiHo4Si2Ni6 cuboctahedra, faces with two equivalent SiHo4Ni8 cuboctahedra, and faces with eight equivalent NiHo4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSiNi4 by Materials Project

NdNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Nd–Ni bond distances ranging from 2.87–3.16 Å. All Nd–Si bond lengths are 3.27 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.38 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Si atoms to form NiNd4Si2Ni6 cuboctahedra that share corners with four equivalent SiNd4Ni8 cuboctahedra, corners with twelve equivalent NiNd4Si2Ni6 cuboctahedra, edges with four equivalent SiNd4Ni8 cuboctahedra, edges with six equivalent NiNd4Si2Ni6 cuboctahedra, faces with four equivalent SiNd4Ni8 cuboctahedra, and faces with six equivalent NiNd4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.60 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent Nd and eight Ni atoms to form distorted SiNd4Ni8 cuboctahedra that share corners with eight equivalent NiNd4Si2Ni6 cuboctahedra, corners with eight equivalent SiNd4Ni8 cuboctahedra, edges with two equivalent SiNd4Ni8 cuboctahedra, edges with eight equivalent NiNd4Si2Ni6 cuboctahedra, faces with two equivalent SiNd4Ni8 cuboctahedra, and faces with eight equivalent NiNd4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf21Re25 by Materials Project

Hf21Re25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.88 Å) and two longer (2.94 Å) Hf–Re bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Hf and seven Re atoms. The Hf–Hf bond length is 3.10 Å. There are a spread of Hf–Re bond distances ranging from 2.90–3.07 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Re atoms. There are two shorter (3.19 Å) and one longer (3.22 Å) Hf–Hf bond lengths. There are a spread of Hf–Re bond distances ranging from 3.03–3.19 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Hf–Re bond distances ranging from 2.93–3.27 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Hf and six Re atoms to form ReHf6Re6 cuboctahedra that share corners with sixteen ReHf6Re6 cuboctahedra, edges with six ReHf7Re5 cuboctahedra, and faces with eighteen ReHf6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.74 Å. In the second Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of face, edge, and corner-sharing ReHf7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.65–2.70 Å. In the third Re site, Re is bonded to eight Hf and four Re atoms to form ReHf8Re4 cuboctahedra that share corners with eight ReHf7Re5 cuboctahedra, edges with two equivalent ReHf8Re4 cuboctahedra, and faces with fourteen ReHf7Re5 cuboctahedra. Both Re–Re bond lengths are 2.67 Å. In the fourth Re site, Re is bonded to seven Hf and five Re atoms to form ReHf7Re5 cuboctahedra that share corners with thirteen ReHf6Re6 cuboctahedra, edges with five ReHf7Re5 cuboctahedra, and faces with seventeen ReHf6Re6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.63 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to seven Hf and five Re atoms to form a mixture of distorted face, edge, and corner-sharing ReHf7Re5 cuboctahedra. The Re–Re bond length is 2.60 Å. In the sixth Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form ReHf6Re6 cuboctahedra that share corners with twelve equivalent ReHf7Re5 cuboctahedra, edges with six equivalent ReHf7Re5 cuboctahedra, and faces with twenty ReHf6Re6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr2 by Materials Project

Cr2Nb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Nb and ten Cr atoms. All Nb–Nb bond lengths are 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.70–3.04 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and eight Cr atoms. There are two shorter (3.03 Å) and two longer (3.16 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.65–2.85 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Nb and ten Cr atoms. There are a spread of Nb–Cr bond distances ranging from 2.70–2.95 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of distorted face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.76 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Nb and eight Cr atoms. There are a spread of Cr–Cr bond distances ranging from 2.54–2.75 Å. In the third Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.60–2.68 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to six Nb and six Cr atoms.

36 MATERIALS SCIENCE↗