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DOE OSTI2020

Materials Data on Gd3Al7Ag2 by Materials Project

Gd3Ag2Al7 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.19–3.29 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Gd–Ag bond lengths are 3.22 Å. All Gd–Al bond lengths are 3.56 Å. Ag is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. There are three shorter (2.71 Å) and three longer (2.78 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to five Gd, two equivalent Ag, and five Al atoms. There are three shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six equivalent Gd and six equivalent Al atoms to form edge-sharing AlGd6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlFe2 by Materials Project

TbFe2Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Tb–Fe bond lengths are 3.11 Å. There are three shorter (3.12 Å) and six longer (3.15 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.11 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Al atoms. There are six shorter (3.06 Å) and six longer (3.24 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.36 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Fe, and three equivalent Al atoms. All Fe–Fe bond lengths are 2.39 Å. All Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to six equivalent Tb and six equivalent Al atoms to form FeTb6Al6 cuboctahedra that share corners with twelve equivalent AlTb5Al4Fe3 cuboctahedra, edges with six equivalent FeTb6Al6 cuboctahedra, and faces with eighteen equivalent AlTb5Al4Fe3 cuboctahedra. All Fe–Al bond lengths are 2.67 Å. In the fifth Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with six equivalent AlTb5Al4Fe3 cuboctahedra, corners with eleven FeTb6Fe6 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, a faceface with one AlTb5Al4Fe3 cuboctahedra, and faces with thirteen FeTb6Fe6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. Al is bonded to five Tb, three Fe, and four equivalent Al atoms to form distorted AlTb5Al4Fe3 cuboctahedra that share corners with eight FeTb6Al6 cuboctahedra, corners with nine equivalent AlTb5Al4Fe3 cuboctahedra, edges with four equivalent FeTb5Fe7 cuboctahedra, edges with four equivalent AlTb5Al4Fe3 cuboctahedra, faces with four FeTb6Al6 cuboctahedra, and faces with ten equivalent AlTb5Al4Fe3 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.69 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Co8Si by Materials Project

Ce3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce and eighteen Co atoms. There are six shorter (2.92 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form distorted CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Co6Si cuboctahedra, edges with eight equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.53 Å. The Co–Si bond length is 2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. Si is bonded to six Ce and six equivalent Co atoms to form SiCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co6Si cuboctahedra, edges with six equivalent SiCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Mo9 by Materials Project

Mo9Fe13 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are three shorter (2.85 Å) and one longer (2.91 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.73–2.78 Å. In the second Mo site, Mo is bonded in a 1-coordinate geometry to seven Mo and eight Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.72–3.01 Å. There are a spread of Mo–Fe bond distances ranging from 2.59–2.83 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.68 Å) and one longer (2.83 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.65–2.85 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and twelve Fe atoms. There are one shorter (2.86 Å) and two longer (2.91 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.71–2.83 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and ten Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.69–3.17 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.84 Å. In the sixth Mo site, Mo is bonded in a 7-coordinate geometry to six Mo and six Fe atoms. There are a spread of Mo–Mo bond distances ranging from 2.47–2.99 Å. There are four shorter (2.58 Å) and two longer (2.61 Å) Mo–Fe bond lengths. In the seventh Mo site, Mo is bonded in a 7-coordinate geometry to eight Mo and six Fe atoms. The Mo–Mo bond length is 2.49 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.64 Å. In the eighth Mo site, Mo is bonded in a 10-coordinate geometry to four Mo and ten Fe atoms. Both Mo–Mo bond lengths are 2.80 Å. There are a spread of Mo–Fe bond distances ranging from 2.71–2.78 Å. In the ninth Mo site, Mo is bonded in a 8-coordinate geometry to seven Mo and eight Fe atoms. The Mo–Mo bond length is 2.74 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.75 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with eleven FeFe5Mo7 cuboctahedra, edges with four equivalent FeFe6Mo6 cuboctahedra, and faces with eighteen FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.41 Å. In the second Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.36 Å. In the third Fe site, Fe is bonded to six Mo and six Fe atoms to form a mixture of corner, edge, and face-sharing FeFe6Mo6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.24–2.45 Å. In the fourth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with four FeFe6Mo6 cuboctahedra, and faces with seventeen FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.45 Å. In the fifth Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.29–2.43 Å. In the sixth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with six FeFe5Mo7 cuboctahedra, and faces with eighteen FeFe6Mo6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.37 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to seven Mo and five Fe atoms to form FeFe5Mo7 cuboctahedra that share corners with eleven FeFe6Mo6 cuboctahedra, edges with three equivalent FeFe5Mo7 cuboctahedra, and faces with fifteen FeFe6Mo6 cuboctahedra. In the eighth Fe site, Fe is bonded to six Mo and six Fe atoms to form a mixture of corner, edge, and face-sharing FeFe6Mo6 cuboctahedra. The Fe–Fe bond length is 2.39 Å. In the ninth Fe site, Fe is bonded to seven Mo and five Fe atoms to form a mixture of corner, edge, and face-sharing FeFe5Mo7 cuboctahedra. In the tenth Fe site, Fe is bonded to six Mo and six Fe atoms to form FeFe6Mo6 cuboctahedra that share corners with fourteen FeFe5Mo7 cuboctahedra, edges with four FeFe6Mo6 cuboctahedra, and faces with eighteen FeFe6Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySiNi4 by Materials Project

DyNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.11 Å. All Dy–Si bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy, five Ni, and two equivalent Si atoms. There are four shorter (2.46 Å) and one longer (2.57 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 Dy, six Ni, and two equivalent Si atoms to form NiDy4Si2Ni6 cuboctahedra that share corners with four equivalent SiDy4Ni8 cuboctahedra, corners with twelve equivalent NiDy4Si2Ni6 cuboctahedra, edges with four equivalent SiDy4Ni8 cuboctahedra, edges with six equivalent NiDy4Si2Ni6 cuboctahedra, faces with four equivalent SiDy4Ni8 cuboctahedra, and faces with six equivalent NiDy4Si2Ni6 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 Dy and eight Ni atoms to form distorted SiDy4Ni8 cuboctahedra that share corners with eight equivalent NiDy4Si2Ni6 cuboctahedra, corners with eight equivalent SiDy4Ni8 cuboctahedra, edges with two equivalent SiDy4Ni8 cuboctahedra, edges with eight equivalent NiDy4Si2Ni6 cuboctahedra, faces with two equivalent SiDy4Ni8 cuboctahedra, and faces with eight equivalent NiDy4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnNi2 by Materials Project

CeNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Ni, and six Zn atoms. All Ce–Ni bond lengths are 3.33 Å. All Ce–Zn bond lengths are 3.04 Å. Ni is bonded to five Ce, four equivalent Ni, and three Zn atoms to form distorted NiCe5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnCe6Ni6 cuboctahedra, corners with fifteen equivalent NiCe5Zn3Ni4 cuboctahedra, edges with eight equivalent NiCe5Zn3Ni4 cuboctahedra, faces with three equivalent ZnCe6Ni6 cuboctahedra, and faces with eleven equivalent NiCe5Zn3Ni4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.53–2.56 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Ni atoms to form ZnCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Zn3Ni4 cuboctahedra, edges with six equivalent ZnCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU3Re8 by Materials Project

U3ThRe8 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. The U–U bond length is 2.94 Å. There are one shorter (3.23 Å) and two longer (3.52 Å) U–Th bond lengths. There are a spread of U–Re bond distances ranging from 2.94–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one Th, and twelve Re atoms. The U–U bond length is 3.08 Å. The U–Th bond length is 3.19 Å. There are a spread of U–Re bond distances ranging from 3.03–3.35 Å. In the third U site, U is bonded in a 8-coordinate geometry to two U and twelve Re atoms. There are a spread of U–Re bond distances ranging from 3.00–3.33 Å. Th is bonded in a 8-coordinate geometry to four U and twelve Re atoms. There are a spread of Th–Re bond distances ranging from 3.05–3.35 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form distorted ReTh3U3Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.79 Å. In the second Re site, Re is bonded to six U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh3U3Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.70 Å. In the third Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to five U, one Th, and six Re atoms to form ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form distorted ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReThU5Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to five U, one Th, and six Re atoms to form distorted ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSmFe4Co13 by Materials Project

SmNdFe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.08 Å) and three longer (3.28 Å) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.02–3.20 Å. Nd is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Nd–Fe bond lengths are 3.24 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sm, one Nd, one Fe, and nine Co atoms to form distorted FeNdSmFeCo9 cuboctahedra that share corners with four equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with six CoNdSm2Fe3Co6 cuboctahedra, faces with four equivalent FeNdSmFeCo9 cuboctahedra, and faces with six CoNdSm2Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are a spread of Fe–Co bond distances ranging from 2.39–2.55 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 2.31–2.66 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, one 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 two equivalent Sm, one Nd, three Fe, and six Co atoms to form CoNdSm2Fe3Co6 cuboctahedra that share corners with five equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with three equivalent FeNdSmFeCo9 cuboctahedra, edges with five CoNdSm2Fe3Co6 cuboctahedra, faces with three equivalent FeNdSmFeCo9 cuboctahedra, and faces with seven CoNdSm2Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the third Co site, Co is bonded to one Sm, two equivalent Nd, two equivalent Fe, and seven Co atoms to form CoNd2SmFe2Co7 cuboctahedra that share corners with five equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with three equivalent FeNdSmFeCo9 cuboctahedra, edges with five CoNdSm2Fe3Co6 cuboctahedra, faces with three equivalent FeNdSmFeCo9 cuboctahedra, and faces with seven CoNdSm2Fe3Co6 cuboctahedra. The Co–Co bond length is 2.63 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 PuAlFe by Materials Project

PuFeAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Fe, and seven Al atoms. There are a spread of Pu–Pu bond distances ranging from 3.09–3.52 Å. There are a spread of Pu–Fe bond distances ranging from 2.94–3.24 Å. There are a spread of Pu–Al bond distances ranging from 3.09–3.18 Å. In the second Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, seven Fe, and five Al atoms. There are one shorter (2.92 Å) and two longer (3.32 Å) Pu–Pu bond lengths. There are a spread of Pu–Fe bond distances ranging from 2.96–3.23 Å. There are a spread of Pu–Al bond distances ranging from 3.03–3.18 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, seven Fe, and five Al atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Pu–Pu bond lengths. There are a spread of Pu–Fe bond distances ranging from 2.96–3.23 Å. There are a spread of Pu–Al bond distances ranging from 3.03–3.18 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Fe, and seven Al atoms. There are one shorter (3.09 Å) and one longer (3.52 Å) Pu–Pu bond lengths. There are a spread of Pu–Fe bond distances ranging from 2.94–3.24 Å. There are a spread of Pu–Al bond distances ranging from 3.09–3.18 Å. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, seven Fe, and five Al atoms. The Pu–Pu bond length is 2.92 Å. There are a spread of Pu–Fe bond distances ranging from 2.96–3.23 Å. There are a spread of Pu–Al bond distances ranging from 3.03–3.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Pu and six Al atoms to form distorted FePu6Al6 cuboctahedra that share corners with four equivalent AlPu6Al2Fe4 cuboctahedra, corners with fourteen FePu6Al6 cuboctahedra, edges with six FePu6Al6 cuboctahedra, faces with four equivalent FePu6Al2Fe4 cuboctahedra, and faces with fourteen AlPu6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.66 Å. In the second Fe site, Fe is bonded to six Pu, four Fe, and two equivalent Al atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with eight FePu6Al6 cuboctahedra, corners with ten AlPu6Al2Fe4 cuboctahedra, edges with two equivalent FePu6Al2Fe4 cuboctahedra, edges with four equivalent AlPu6Al4Fe2 cuboctahedra, faces with eight AlPu6Al2Fe4 cuboctahedra, and faces with ten FePu6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. Both Fe–Al bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six Pu, four equivalent Fe, and two equivalent Al atoms to form distorted FePu6Al2Fe4 cuboctahedra that share corners with six FePu6Al6 cuboctahedra, corners with twelve AlPu6Al2Fe4 cuboctahedra, edges with six FePu6Al6 cuboctahedra, faces with eight equivalent FePu6Al2Fe4 cuboctahedra, and faces with ten AlPu6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Pu, four Fe, and two equivalent Al atoms to form distorted AlPu6Al2Fe4 cuboctahedra that share corners with four equivalent AlPu6Al4Fe2 cuboctahedra, corners with eight FePu6Al6 cuboctahedra, edges with six equivalent AlPu6Al2Fe4 cuboctahedra, faces with eight AlPu6Al2Fe4 cuboctahedra, and faces with twelve FePu6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Pu, two equivalent Fe, and four Al atoms to form distorted AlPu6Al4Fe2 cuboctahedra that share corners with eight AlPu6Al2Fe4 cuboctahedra, corners with ten FePu6Al2Fe4 cuboctahedra, edges with two equivalent AlPu6Al4Fe2 cuboctahedra, edges with four equivalent FePu6Al2Fe4 cuboctahedra, faces with eight FePu6Al6 cuboctahedra, and faces with ten AlPu6Al2Fe4 cuboctahedra. There are one shorter (2.67 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZrCo6 by Materials Project

YZrCo6 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y and twelve Co atoms. All Y–Y bond lengths are 3.11 Å. There are a spread of Y–Co bond distances ranging from 2.83–3.12 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.39 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.82–3.05 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, one Zr, and twelve Co atoms. The Y–Zr bond length is 3.38 Å. There are a spread of Y–Co bond distances ranging from 2.82–3.14 Å. There are three 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 2.77–3.14 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.12 Å. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoY3Zr3Co6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoY6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Y and six Co atoms to form CoY6Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the fourth 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 CoZr3Co6 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.44 Å. In the sixth Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.43 Å. In the seventh Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the eighth Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYZr4Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the ninth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra. In the tenth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2AlFe3 by Materials Project

Ce2Fe3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (2.94 Å) and three longer (3.27 Å) Ce–Ce bond lengths. There are six shorter (3.02 Å) and three longer (3.08 Å) Ce–Fe bond lengths. All Ce–Al bond lengths are 3.10 Å. Fe is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Al atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent AlCe6Fe6 cuboctahedra, corners with fourteen equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent FeCe6Al2Fe4 cuboctahedra, faces with six equivalent AlCe6Fe6 cuboctahedra, and faces with twelve equivalent FeCe6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. Both Fe–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Ce and six equivalent Fe atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent AlCe6Fe6 cuboctahedra, corners with twelve equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent AlCe6Fe6 cuboctahedra, and faces with eighteen equivalent FeCe6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMnAl by Materials Project

UMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four U, five Mn, and seven Al atoms. There are a spread of U–U bond distances ranging from 3.18–3.37 Å. There are a spread of U–Mn bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.09–3.14 Å. In the second U site, U is bonded in a 11-coordinate geometry to four U, seven Mn, and five Al atoms. There are one shorter (2.66 Å) and one longer (3.37 Å) U–U bond lengths. There are a spread of U–Mn bond distances ranging from 2.94–3.11 Å. There are a spread of U–Al bond distances ranging from 3.08–3.17 Å. In the third U site, U is bonded in a 11-coordinate geometry to four U, seven Mn, and five Al atoms. There are two shorter (3.24 Å) and one longer (3.37 Å) U–U bond lengths. There are a spread of U–Mn bond distances ranging from 2.94–3.11 Å. There are a spread of U–Al bond distances ranging from 3.08–3.17 Å. In the fourth U site, U is bonded in a 12-coordinate geometry to four U, five Mn, and seven Al atoms. There are a spread of U–Mn bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.09–3.14 Å. In the fifth U site, U is bonded in a 12-coordinate geometry to four U, five Mn, and seven Al atoms. The U–U bond length is 3.18 Å. There are a spread of U–Mn bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.09–3.14 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six U and six Al atoms to form MnU6Al6 cuboctahedra that share corners with four equivalent AlU6Mn4Al2 cuboctahedra, corners with fourteen MnU6Al6 cuboctahedra, edges with six MnU6Al6 cuboctahedra, faces with four equivalent MnU6Mn4Al2 cuboctahedra, and faces with fourteen AlU6Mn4Al2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.60–2.74 Å. In the second Mn site, Mn is bonded to six U, four Mn, and two equivalent Al atoms to form distorted MnU6Mn4Al2 cuboctahedra that share corners with eight MnU6Al6 cuboctahedra, corners with ten AlU6Mn4Al2 cuboctahedra, edges with two equivalent MnU6Mn4Al2 cuboctahedra, edges with four equivalent AlU6Mn2Al4 cuboctahedra, faces with eight AlU6Mn4Al2 cuboctahedra, and faces with ten MnU6Al6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.54–2.74 Å. Both Mn–Al bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to six U, four equivalent Mn, and two equivalent Al atoms to form distorted MnU6Mn4Al2 cuboctahedra that share corners with six MnU6Al6 cuboctahedra, corners with twelve AlU6Mn4Al2 cuboctahedra, edges with six MnU6Al6 cuboctahedra, faces with eight equivalent MnU6Mn4Al2 cuboctahedra, and faces with ten AlU6Mn4Al2 cuboctahedra. Both Mn–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six U, four Mn, and two equivalent Al atoms to form distorted AlU6Mn4Al2 cuboctahedra that share corners with four equivalent AlU6Mn2Al4 cuboctahedra, corners with eight MnU6Al6 cuboctahedra, edges with six equivalent AlU6Mn4Al2 cuboctahedra, faces with eight AlU6Mn4Al2 cuboctahedra, and faces with twelve MnU6Al6 cuboctahedra. Both Al–Al bond lengths are 2.64 Å. In the second Al site, Al is bonded to six U, two equivalent Mn, and four Al atoms to form AlU6Mn2Al4 cuboctahedra that share corners with eight AlU6Mn4Al2 cuboctahedra, corners with ten MnU6Mn4Al2 cuboctahedra, edges with two equivalent AlU6Mn2Al4 cuboctahedra, edges with four equivalent MnU6Mn4Al2 cuboctahedra, faces with eight MnU6Al6 cuboctahedra, and faces with ten AlU6Mn4Al2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.70 Å) Al–Al 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 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 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 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↗