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DOE OSTI2020

Materials Data on Ti21Mn25 by Materials Project

Ti21Mn25 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 Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ti and four Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.85–2.93 Å. There are two shorter (2.62 Å) and two longer (2.67 Å) Ti–Mn bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and seven Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.78–3.22 Å. There are a spread of Ti–Mn bond distances ranging from 2.64–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Mn atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.73–2.88 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and eight Mn atoms. There are one shorter (2.67 Å) and one longer (2.79 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.65–2.94 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve MnTi6Mn6 cuboctahedra, edges with four equivalent MnTi7Mn5 cuboctahedra, and faces with sixteen MnTi6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.34–2.47 Å. In the second Mn site, Mn is bonded to seven Ti and five Mn atoms to form a mixture of edge, face, and corner-sharing MnTi7Mn5 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.44 Å. In the third Mn site, Mn is bonded to eight Ti and four Mn atoms to form MnTi8Mn4 cuboctahedra that share corners with eight MnTi7Mn5 cuboctahedra, edges with two equivalent MnTi8Mn4 cuboctahedra, and faces with eight MnTi7Mn5 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. In the fourth Mn site, Mn is bonded to seven Ti and five Mn atoms to form distorted MnTi7Mn5 cuboctahedra that share corners with eleven MnTi6Mn6 cuboctahedra, edges with three MnTi7Mn5 cuboctahedra, and faces with thirteen MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.35 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to seven Ti and five Mn atoms. The Mn–Mn bond length is 2.37 Å. In the sixth Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share edges with six equivalent MnTi7Mn5 cuboctahedra and faces with twenty MnTi6Mn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CrCo3 by Materials Project

Zr2CrCo3 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 Cr, and nine equivalent Co atoms. There are one shorter (2.94 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.94 Å. There are three shorter (2.81 Å) and six longer (2.92 Å) Zr–Co bond lengths. Cr is bonded to six equivalent Zr and six equivalent Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with six equivalent CrZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Cr2Co4 cuboctahedra. All Cr–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CoZr6Cr2Co4 cuboctahedra, faces with six equivalent CrZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Cr2Co4 cuboctahedra. All Co–Co bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuMnAl by Materials Project

PuMnAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. There are a spread of Pu–Pu bond distances ranging from 3.28–3.44 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (2.89 Å) and two longer (3.34 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the third Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (3.28 Å) and two longer (3.34 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. Both Pu–Pu bond lengths are 3.34 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. The Pu–Pu bond length is 3.44 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the sixth Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (2.89 Å) and one longer (3.28 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the seventh Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Pu and six Al atoms to form MnPu6Al6 cuboctahedra that share corners with four equivalent AlPu6Mn4Al2 cuboctahedra, corners with fourteen MnPu6Al6 cuboctahedra, edges with six MnPu6Al6 cuboctahedra, faces with four equivalent MnPu6Mn4Al2 cuboctahedra, and faces with fourteen AlPu6Mn4Al2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded to six Pu, four Mn, and two equivalent Al atoms to form MnPu6Mn4Al2 cuboctahedra that share corners with eight MnPu6Al6 cuboctahedra, corners with ten AlPu6Mn4Al2 cuboctahedra, edges with two equivalent MnPu6Mn4Al2 cuboctahedra, edges with four equivalent AlPu6Mn2Al4 cuboctahedra, faces with eight AlPu6Mn4Al2 cuboctahedra, and faces with ten MnPu6Al6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. Both Mn–Al bond lengths are 2.62 Å. In the third Mn site, Mn is bonded to six Pu, four equivalent Mn, and two equivalent Al atoms to form MnPu6Mn4Al2 cuboctahedra that share corners with six MnPu6Al6 cuboctahedra, corners with twelve AlPu6Mn4Al2 cuboctahedra, edges with six MnPu6Al6 cuboctahedra, faces with eight equivalent MnPu6Mn4Al2 cuboctahedra, and faces with ten AlPu6Mn4Al2 cuboctahedra. Both Mn–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Pu, four Mn, and two equivalent Al atoms to form AlPu6Mn4Al2 cuboctahedra that share corners with four equivalent AlPu6Mn2Al4 cuboctahedra, corners with eight MnPu6Al6 cuboctahedra, edges with six equivalent AlPu6Mn4Al2 cuboctahedra, faces with eight AlPu6Mn4Al2 cuboctahedra, and faces with twelve MnPu6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Pu, two equivalent Mn, and four Al atoms to form AlPu6Mn2Al4 cuboctahedra that share corners with eight AlPu6Mn4Al2 cuboctahedra, corners with ten MnPu6Mn4Al2 cuboctahedra, edges with two equivalent AlPu6Mn2Al4 cuboctahedra, edges with four equivalent MnPu6Mn4Al2 cuboctahedra, faces with eight MnPu6Al6 cuboctahedra, and faces with ten AlPu6Mn4Al2 cuboctahedra. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlVCo by Materials Project

VCoAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Co and six Al atoms. There are a spread of V–Co bond distances ranging from 2.25–2.40 Å. There are a spread of V–Al bond distances ranging from 2.74–2.83 Å. In the second V site, V is bonded in a 12-coordinate geometry to four V, two equivalent Co, and six Al atoms. There are a spread of V–V bond distances ranging from 2.29–2.52 Å. Both V–Co bond lengths are 2.48 Å. There are a spread of V–Al bond distances ranging from 2.81–2.93 Å. In the third V site, V is bonded in a 12-coordinate geometry to four V, two equivalent Co, and six Al atoms. There are one shorter (2.28 Å) and one longer (2.36 Å) V–V bond lengths. Both V–Co bond lengths are 2.47 Å. There are a spread of V–Al bond distances ranging from 2.82–2.93 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to four V, two equivalent Co, and six Al atoms. Both V–Co bond lengths are 2.48 Å. There are two shorter (2.88 Å) and four longer (2.95 Å) V–Al bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four V, two Co, and six Al atoms to form distorted CoAl6V4Co2 cuboctahedra that share corners with four CoAl6V2Co4 cuboctahedra, edges with six equivalent CoAl6V4Co2 cuboctahedra, and faces with eight CoAl6V4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Co–Co bond lengths. There are a spread of Co–Al bond distances ranging from 2.65–2.82 Å. In the second Co site, Co is bonded to two equivalent V, four Co, and six Al atoms to form distorted CoAl6V2Co4 cuboctahedra that share corners with eight CoAl6V4Co2 cuboctahedra, edges with two equivalent CoAl6V2Co4 cuboctahedra, and faces with ten CoAl6V4Co2 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.51 Å) Co–Co bond lengths. There are a spread of Co–Al bond distances ranging from 2.63–2.82 Å. In the third Co site, Co is bonded to two equivalent V, four Co, and six Al atoms to form distorted CoAl6V2Co4 cuboctahedra that share corners with eight CoAl6V4Co2 cuboctahedra, edges with two equivalent CoAl6V2Co4 cuboctahedra, and faces with ten CoAl6V4Co2 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.64–2.83 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to five V, seven Co, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.93 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to seven V, five Co, and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga 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 Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Mn3V by Materials Project

Mn3Ti2V is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.92–3.11 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.89 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.92 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, two equivalent V, and ten Mn atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ti–Ti bond lengths. Both Ti–V bond lengths are 2.86 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent V, and eight Mn atoms. The Ti–Ti bond length is 3.11 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Ti–V bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.74–2.88 Å. V is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with four equivalent VTi6Mn4V2 cuboctahedra, corners with fourteen MnTi6Mn6 cuboctahedra, edges with two equivalent VTi6Mn4V2 cuboctahedra, edges with four equivalent MnTi6Mn6 cuboctahedra, faces with four equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn2V4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.44 Å) V–V bond lengths. There are a spread of V–Mn bond distances ranging from 2.35–2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti, four equivalent V, and two equivalent Mn atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with eighteen MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight equivalent VTi6Mn4V2 cuboctahedra, and faces with ten MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.47 Å. In the second Mn site, Mn is bonded to six Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with six equivalent VTi6Mn4V2 cuboctahedra, corners with twelve MnTi6Mn2V4 cuboctahedra, edges with two equivalent MnTi6Mn6 cuboctahedra, edges with four equivalent VTi6Mn4V2 cuboctahedra, faces with two equivalent VTi6Mn4V2 cuboctahedra, and faces with sixteen MnTi6Mn2V4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with eight equivalent VTi6Mn4V2 cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with four equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.39 Å. In the fourth Mn site, Mn is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with four equivalent VTi6Mn4V2 cuboctahedra, corners with eight MnTi6Mn2V4 cuboctahedra, edges with six equivalent MnTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn4V2 cuboctahedra, and faces with fourteen MnTi6Mn2V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCrFe by Materials Project

UCrFe is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to two equivalent U, six equivalent Cr, and six equivalent Fe atoms. Both U–U bond lengths are 2.78 Å. There are four shorter (2.94 Å) and two longer (3.13 Å) U–Cr bond lengths. There are four shorter (2.77 Å) and two longer (3.02 Å) U–Fe bond lengths. Cr is bonded to six equivalent U, two equivalent Cr, and four equivalent Fe atoms to form distorted CrU6Cr2Fe4 cuboctahedra that share corners with eight equivalent FeU6Cr4Fe2 cuboctahedra, corners with ten equivalent CrU6Cr2Fe4 cuboctahedra, edges with six equivalent CrU6Cr2Fe4 cuboctahedra, faces with six equivalent CrU6Cr2Fe4 cuboctahedra, and faces with twelve equivalent FeU6Cr4Fe2 cuboctahedra. Both Cr–Cr bond lengths are 2.22 Å. All Cr–Fe bond lengths are 2.54 Å. Fe is bonded to six equivalent U, four equivalent Cr, and two equivalent Fe atoms to form FeU6Cr4Fe2 cuboctahedra that share corners with eight equivalent CrU6Cr2Fe4 cuboctahedra, corners with ten equivalent FeU6Cr4Fe2 cuboctahedra, edges with six equivalent FeU6Cr4Fe2 cuboctahedra, faces with six equivalent FeU6Cr4Fe2 cuboctahedra, and faces with twelve equivalent CrU6Cr2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBe3 by Materials Project

Be3Ti is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to seven Be and five Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi5Be7 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.26 Å. There are a spread of Be–Ti bond distances ranging from 2.59–2.83 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to six equivalent Be and three equivalent Ti atoms. All Be–Ti bond lengths are 2.59 Å. In the third Be site, Be is bonded to six equivalent Be and six equivalent Ti atoms to form BeTi6Be6 cuboctahedra that share corners with twelve equivalent BeTi5Be7 cuboctahedra, edges with six equivalent BeTi6Be6 cuboctahedra, and faces with eighteen equivalent BeTi5Be7 cuboctahedra. All Be–Ti bond lengths are 2.64 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Be and four Ti atoms. There are three shorter (2.79 Å) and one longer (3.02 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to eighteen Be and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCo by Materials Project

ZrCrCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. There are one shorter (2.99 Å) and three longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are two shorter (3.05 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. In the fourth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Cr, and five Co atoms. There are a spread of Zr–Zr bond distances ranging from 2.99–3.15 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.98 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Co atoms. Both Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–2.99 Å. There are a spread of Zr–Co bond distances ranging from 2.81–2.94 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with four equivalent CoZr6Cr4Co2 cuboctahedra, corners with fourteen CrZr6Co6 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with four equivalent CrZr6Cr4Co2 cuboctahedra, and faces with fourteen CoZr6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with eight CrZr6Co6 cuboctahedra, corners with ten CoZr6Cr4Co2 cuboctahedra, edges with two equivalent CrZr6Cr4Co2 cuboctahedra, edges with four equivalent CoZr6Cr2Co4 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with ten CrZr6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.52 Å. Both Cr–Co bond lengths are 2.57 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Co atoms to form CrZr6Cr4Co2 cuboctahedra that share corners with six CrZr6Co6 cuboctahedra, corners with twelve CoZr6Cr4Co2 cuboctahedra, edges with six CrZr6Co6 cuboctahedra, faces with eight equivalent CrZr6Cr4Co2 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.59 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Zr, four Cr, and two equivalent Co atoms to form distorted CoZr6Cr4Co2 cuboctahedra that share corners with four equivalent CoZr6Cr2Co4 cuboctahedra, corners with eight CrZr6Co6 cuboctahedra, edges with six equivalent CoZr6Cr4Co2 cuboctahedra, faces with eight CoZr6Cr4Co2 cuboctahedra, and faces with twelve CrZr6Co6 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to six Zr, two equivalent Cr, and four Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with eight CoZr6Cr4Co2 cuboctahedra, corners with ten CrZr6Cr4Co2 cuboctahedra, edges with two equivalent CoZr6Cr2Co4 cuboctahedra, edges with four equivalent CrZr6Cr4Co2 cuboctahedra, faces with eight CrZr6Co6 cuboctahedra, and faces with ten CoZr6Cr4Co2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb19Fe20 by Materials Project

Nb19Fe20 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.65–3.13 Å. All Nb–Fe bond lengths are 2.71 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.65–3.14 Å. All Nb–Fe bond lengths are 2.71 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 (2.77 Å) and six longer (3.15 Å) Nb–Nb bond lengths. All Nb–Fe bond lengths are 2.69 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Fe atoms. All Nb–Nb bond lengths are 2.85 Å. There are three shorter (2.78 Å) and three longer (2.81 Å) Nb–Fe bond lengths. In the fifth Nb site, Nb is bonded in a 9-coordinate geometry to nine Nb and six equivalent Fe atoms. All Nb–Nb bond lengths are 2.85 Å. All Nb–Fe bond lengths are 2.84 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 (2.81 Å) and three longer (2.82 Å) Nb–Fe bond lengths. In the seventh Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Fe atoms. All Nb–Nb bond lengths are 2.94 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.96 Å. In the eighth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Fe atoms. There are a spread of Nb–Fe bond distances ranging from 2.78–2.97 Å. In the ninth Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and nine equivalent Fe atoms. There are three shorter (2.88 Å) and three longer (2.97 Å) Nb–Nb bond lengths. There are three shorter (2.91 Å) and six longer (3.00 Å) Nb–Fe bond lengths. In the tenth 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 2.58 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb7Fe5 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with eighteen FeNb7Fe5 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. 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 FeNb8Fe4 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 seven Nb and five Fe atoms to form FeNb7Fe5 cuboctahedra that share corners with fifteen FeNb6Fe6 cuboctahedra, edges with five FeNb7Fe5 cuboctahedra, and faces with thirteen FeNb6Fe6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to seven Nb and five Fe atoms to form FeNb7Fe5 cuboctahedra that share corners with fifteen FeNb6Fe6 cuboctahedra, edges with five FeNb8Fe4 cuboctahedra, and faces with thirteen FeNb6Fe6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Cd32Cu by Materials Project

Ca6CuCd32 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.37–3.82 Å. Cu is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cu–Cd bond lengths are 2.90 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four equivalent Ca and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca and six Cd atoms. There are three shorter (3.02 Å) and three longer (3.03 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted face-sharing CdCa2Cd10 cuboctahedra. All Cd–Cd bond lengths are 3.34 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca, one Cu, and eight Cd atoms. There are one shorter (2.91 Å) and four longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2AlCo3 by Materials Project

Sc2Co3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to four equivalent Sc, nine equivalent Co, and three equivalent Al atoms. There are one shorter (2.90 Å) and three longer (3.08 Å) Sc–Sc bond lengths. There are three shorter (2.77 Å) and six longer (2.93 Å) Sc–Co bond lengths. All Sc–Al bond lengths are 2.98 Å. Co is bonded to six equivalent Sc, four equivalent Co, and two equivalent Al atoms to form distorted CoSc6Al2Co4 cuboctahedra that share corners with four equivalent AlSc6Co6 cuboctahedra, corners with fourteen equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent CoSc6Al2Co4 cuboctahedra, faces with six equivalent AlSc6Co6 cuboctahedra, and faces with twelve equivalent CoSc6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å. Both Co–Al bond lengths are 2.40 Å. Al is bonded to six equivalent Sc and six equivalent Co atoms to form distorted AlSc6Co6 cuboctahedra that share corners with six equivalent AlSc6Co6 cuboctahedra, corners with twelve equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent AlSc6Co6 cuboctahedra, and faces with eighteen equivalent CoSc6Al2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Co7 by Materials Project

Co7Hf2 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.72–2.87 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.76 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.78 Å. In the fourth Co site, Co is bonded to four Hf and eight Co atoms to form a mixture of corner, edge, and face-sharing CoHf4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta24Al19 by Materials Project

Ta24Al19 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.64–3.43 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.93 Å. In the second Ta site, Ta is bonded in a 10-coordinate geometry to seven Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.79–3.30 Å. There are a spread of Ta–Al bond distances ranging from 2.79–3.07 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.65–3.21 Å. There are a spread of Ta–Al bond distances ranging from 2.80–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.87–3.27 Å. There are a spread of Ta–Al bond distances ranging from 2.84–2.89 Å. In the fifth Ta site, Ta is bonded in a 1-coordinate geometry to three Ta and nine Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–3.11 Å. There are a spread of Ta–Al bond distances ranging from 2.70–3.20 Å. In the sixth Ta site, Ta is bonded in a 1-coordinate geometry to five Ta and seven Al atoms. There are one shorter (2.73 Å) and one longer (3.33 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.65–3.05 Å. In the seventh Ta site, Ta is bonded in a 1-coordinate geometry to four Ta and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.83–3.04 Å. There are a spread of Ta–Al bond distances ranging from 2.68–3.09 Å. In the eighth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. There are one shorter (2.67 Å) and one longer (3.12 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.70–2.86 Å. In the ninth Ta site, Ta is bonded in a 7-coordinate geometry to six Ta and five Al atoms. The Ta–Ta bond length is 3.23 Å. There are a spread of Ta–Al bond distances ranging from 2.72–2.93 Å. In the tenth Ta site, Ta is bonded in a 2-coordinate geometry to nine Ta and five Al atoms. There are one shorter (3.25 Å) and one longer (3.37 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.73–2.93 Å. In the eleventh Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and nine Al atoms. There are a spread of Ta–Al bond distances ranging from 2.78–3.20 Å. In the twelfth Ta site, Ta is bonded in a 1-coordinate geometry to six Ta and eight Al atoms. There are a spread of Ta–Al bond distances ranging from 2.77–3.14 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.50–3.00 Å. In the second Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with eight AlTa12 cuboctahedra, an edgeedge with one AlTa7Al5 cuboctahedra, and faces with eight AlTa7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–2.75 Å. In the third Al site, Al is bonded to eight Ta and four Al atoms to form AlTa8Al4 cuboctahedra that share corners with ten AlTa12 cuboctahedra, edges with two equivalent AlTa7Al5 cuboctahedra, and faces with seven AlTa7Al5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ta and four Al atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to twelve Ta atoms to form AlTa12 cuboctahedra that share corners with sixteen AlTa9Al3 cuboctahedra and faces with six AlTa7Al5 cuboctahedra. In the sixth Al site, Al is bonded to seven Ta and five Al atoms to form distorted AlTa7Al5 cuboctahedra that share corners with eight AlTa7Al5 cuboctahedra, edges with two AlTa9Al3 cuboctahedra, and faces with seven AlTa12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to nine Ta and three Al atoms to form AlTa9Al3 cuboctahedra that share corners with seven AlTa7Al5 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with six AlTa12 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.61 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to seven Ta and five Al atoms to form AlTa7Al5 cuboctahedra that share corners with nine AlTa12 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with six AlTa7Al5 cuboctahedra. The Al–Al bond length is 2.60 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Ta and three Al atoms. In the tenth Al site, Al is bonded to nine Ta and three Al atoms to form distorted AlTa9Al3 cuboctahedra that share corners with eight AlTa12 cuboctahedra, edges with three AlTa7Al5 cuboctahedra, and faces with seven AlTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnCo2 by Materials Project

CeCo2Zn 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 Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Co, and six Zn atoms. All Ce–Co bond lengths are 3.26 Å. All Ce–Zn bond lengths are 2.99 Å. Co is bonded to five Ce, four equivalent Co, and three Zn atoms to form distorted CoCe5Zn3Co4 cuboctahedra that share corners with two equivalent ZnCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Zn3Co4 cuboctahedra, edges with eight equivalent CoCe5Zn3Co4 cuboctahedra, faces with three equivalent ZnCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.61 Å) Co–Co bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Co atoms to form distorted ZnCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Zn3Co4 cuboctahedra, edges with six equivalent ZnCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Zn3Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo by Materials Project

CoTa 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 10-coordinate geometry to seven Ta and nine equivalent Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.74–2.92 Å. There are three shorter (2.81 Å) and six longer (3.03 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.77 Å) and three longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.63–3.03 Å. In the third Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. The Ta–Ta bond length is 2.67 Å. All Ta–Co bond lengths are 2.65 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to two Ta and six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.68 Å) and three longer (2.79 Å) Ta–Co bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Co atoms. There are three shorter (2.68 Å) and three longer (2.74 Å) Ta–Co bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Co atoms to form distorted TaTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa8Co4 cuboctahedra, edges with six equivalent TaTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa8Co4 cuboctahedra. All Ta–Co bond lengths are 2.55 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to seven Ta and five Co atoms to form distorted CoTa7Co5 cuboctahedra that share corners with fifteen CoTa7Co5 cuboctahedra, edges with five CoTa7Co5 cuboctahedra, and faces with thirteen CoTa6Co6 cuboctahedra. There are three shorter (2.43 Å) and two longer (2.49 Å) Co–Co bond lengths. In the second Co site, Co is bonded to eight Ta and four equivalent Co atoms to form distorted CoTa8Co4 cuboctahedra that share corners with two equivalent TaTa6Co6 cuboctahedra, corners with thirteen CoTa7Co5 cuboctahedra, edges with five CoTa7Co5 cuboctahedra, faces with three equivalent TaTa6Co6 cuboctahedra, and faces with ten equivalent CoTa8Co4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.52 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa7Co5 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa7Co5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMo by Materials Project

CoMo 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 Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four Mo and twelve Co atoms. There are one shorter (2.65 Å) and three longer (2.85 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.70–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Mo and nine equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.69–2.85 Å. There are three shorter (2.75 Å) and six longer (2.91 Å) Mo–Co bond lengths. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.52–3.04 Å. All Mo–Co bond lengths are 2.60 Å. In the fourth Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. There are three shorter (3.02 Å) and three longer (3.05 Å) Mo–Mo bond lengths. All Mo–Co bond lengths are 2.60 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo and six Co atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo and six Co atoms. There are three shorter (2.65 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the seventh Mo site, Mo is bonded to six equivalent Mo and six equivalent Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo4Mo8 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo4Mo8 cuboctahedra. All Mo–Co bond lengths are 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to eight Mo and four equivalent Co atoms to form distorted CoCo4Mo8 cuboctahedra that share corners with two equivalent MoCo6Mo6 cuboctahedra, corners with thirteen CoCo4Mo8 cuboctahedra, edges with five CoCo4Mo8 cuboctahedra, faces with three equivalent MoCo6Mo6 cuboctahedra, and faces with ten equivalent CoCo4Mo8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.43 Å) Co–Co bond lengths. In the second Co site, Co is bonded to seven Mo and five Co atoms to form CoCo5Mo7 cuboctahedra that share corners with fifteen CoCo4Mo8 cuboctahedra, edges with five CoCo5Mo7 cuboctahedra, and faces with thirteen CoCo5Mo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.41 Å. In the third Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo5Mo7 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo5Mo7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnNi2 by Materials Project

LaNi2Zn 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 La sites. In the first La site, La is bonded in a 6-coordinate geometry to two La, twelve equivalent Ni, and six Zn atoms. Both La–La bond lengths are 3.36 Å. All La–Ni bond lengths are 3.32 Å. All La–Zn bond lengths are 3.06 Å. In the second La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. The La–La bond length is 3.36 Å. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. Ni is bonded to five La, four equivalent Ni, and three Zn atoms to form distorted NiLa5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnLa6Ni6 cuboctahedra, corners with fifteen equivalent NiLa5Zn3Ni4 cuboctahedra, edges with eight equivalent NiLa5Zn3Ni4 cuboctahedra, faces with three equivalent ZnLa6Ni6 cuboctahedra, and faces with eleven equivalent NiLa5Zn3Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.51–2.57 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six La and six equivalent Ni atoms to form ZnLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Zn3Ni4 cuboctahedra, edges with six equivalent ZnLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗