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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↗
DOE OSTI2020

Materials Data on Zr2Re by Materials Project

Zr2Re is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three Zr and six Re atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Zr–Zr bond lengths. There are two shorter (3.20 Å) and four longer (3.23 Å) Zr–Re bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Zr and four equivalent Re atoms. The Zr–Zr bond length is 2.75 Å. There are a spread of Zr–Re bond distances ranging from 2.99–3.12 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Re atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Zr–Zr bond lengths. There are a spread of Zr–Re bond distances ranging from 2.99–3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four equivalent Re atoms to form ReZr8Re4 cuboctahedra that share corners with sixteen equivalent ReZr10Re2 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with four equivalent ReZr10Re2 cuboctahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded to ten Zr and two Re atoms to form ReZr10Re2 cuboctahedra that share corners with eleven ReZr8Re4 cuboctahedra, edges with three equivalent ReZr10Re2 cuboctahedra, and faces with seven ReZr8Re4 cuboctahedra. The Re–Re bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMg5 by Materials Project

Mg5Eu is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg atoms. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Eu atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. All Mg–Eu bond lengths are 3.73 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu4Mg8 cuboctahedra. There are two shorter (2.98 Å) and four longer (3.23 Å) Mg–Mg bond lengths. All Mg–Eu bond lengths are 3.91 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Eu bond lengths are 3.73 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Eu atoms. There are one shorter (3.47 Å) and two longer (3.53 Å) Mg–Mg bond lengths. There are two shorter (3.72 Å) and one longer (3.74 Å) Mg–Eu bond lengths. Eu is bonded in a 10-coordinate geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi by Materials Project

TaNi 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 9-coordinate geometry to seven Ta and nine equivalent Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–2.89 Å. There are three shorter (2.77 Å) and six longer (3.01 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Ta–Ta bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.73–2.98 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are one shorter (2.61 Å) and six longer (3.12 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.67 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Ni atoms. All Ta–Ta bond lengths are 3.10 Å. All Ta–Ni bond lengths are 2.68 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.77 Å) and three longer (2.78 Å) Ta–Ni bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Ta–Ni bond lengths. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ta and six equivalent Ni atoms. All Ta–Ni bond lengths are 2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to seven Ta and five Ni atoms to form NiTa7Ni5 cuboctahedra that share corners with fifteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with thirteen NiTa7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the second Ni site, Ni is bonded to eight Ta and four equivalent Ni atoms to form distorted NiTa8Ni4 cuboctahedra that share corners with thirteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with ten equivalent NiTa8Ni4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Ta and six equivalent Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa7Ni5 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa7Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGa by Materials Project

NbCrGa is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.95–3.13 Å. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. The Nb–Nb bond length is 3.20 Å. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are two shorter (3.05 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to four Nb, five Cr, and seven Ga atoms. There are two shorter (3.05 Å) and one longer (3.20 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–3.14 Å. There are a spread of Nb–Ga bond distances ranging from 2.79–3.04 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb, seven Cr, and five Ga atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.88–3.01 Å. There are a spread of Nb–Ga bond distances ranging from 2.90–2.92 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Nb, two equivalent Cr, and four Ga atoms. Both Cr–Cr bond lengths are 2.34 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.61 Å. In the second Cr site, Cr is bonded to six Nb, four Cr, and two equivalent Ga atoms to form distorted CrNb6Cr4Ga2 cuboctahedra that share corners with four equivalent CrNb6Cr4Ga2 cuboctahedra, corners with ten GaNb6Cr2Ga4 cuboctahedra, edges with two equivalent CrNb6Cr4Ga2 cuboctahedra, edges with four equivalent GaNb6Cr2Ga4 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight GaNb6Cr6 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.61 Å) Cr–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cr atoms to form GaNb6Cr6 cuboctahedra that share corners with fourteen GaNb6Cr6 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent GaNb6Cr2Ga4 cuboctahedra, and faces with eight equivalent CrNb6Cr4Ga2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cr, and four Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six equivalent CrNb6Cr4Ga2 cuboctahedra, corners with eight GaNb6Cr6 cuboctahedra, edges with two equivalent GaNb6Cr2Ga4 cuboctahedra, edges with four equivalent CrNb6Cr4Ga2 cuboctahedra, faces with two equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with ten GaNb6Cr6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.48–2.60 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cr, and four equivalent Ga atoms to form GaNb6Cr2Ga4 cuboctahedra that share corners with six GaNb6Cr6 cuboctahedra, corners with eight equivalent CrNb6Cr4Ga2 cuboctahedra, edges with six GaNb6Cr6 cuboctahedra, faces with four equivalent CrNb6Cr4Ga2 cuboctahedra, and faces with eight equivalent GaNb6Cr2Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrScVNi3 by Materials Project

ScZrVNi3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are one shorter (3.05 Å) and three longer (3.06 Å) Sc–Zr bond lengths. All Sc–V bond lengths are 2.97 Å. There are three shorter (2.82 Å) and six longer (2.95 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent V, and nine equivalent Ni atoms. All Zr–V bond lengths are 2.96 Å. There are three shorter (2.80 Å) and six longer (2.97 Å) Zr–Ni bond lengths. V is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted VZr3Sc3Ni6 cuboctahedra that share corners with six equivalent VZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) V–Ni bond lengths. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent V, and four equivalent Ni atoms to form distorted NiZr3Sc3V2Ni4 cuboctahedra that share corners with four equivalent VZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3V2Ni4 cuboctahedra, faces with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSiNi4 by Materials Project

LaNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.16 Å. All La–Si bond lengths are 3.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Si atoms to form NiLa4Si2Ni6 cuboctahedra that share corners with four equivalent SiLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Si2Ni6 cuboctahedra, edges with four equivalent SiLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Si2Ni6 cuboctahedra, faces with four equivalent SiLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent La and eight Ni atoms to form distorted SiLa4Ni8 cuboctahedra that share corners with eight equivalent NiLa4Si2Ni6 cuboctahedra, corners with eight equivalent SiLa4Ni8 cuboctahedra, edges with two equivalent SiLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Si2Ni6 cuboctahedra, faces with two equivalent SiLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ir3 by Materials Project

Mg2Ir3 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.14 Å. There are a spread of Mg–Ir bond distances ranging from 2.85–3.24 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.95–3.08 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and twelve Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.92–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.78–2.82 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–3.04 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.58–2.71 Å. In the second Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.63 Å. In the third Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with ten IrMg7Ir5 cuboctahedra, edges with two equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to six Mg and six Ir atoms to form IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with six equivalent IrMg6Ir6 cuboctahedra, and faces with nineteen IrMg7Ir5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.71 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with four equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. Both Ir–Ir bond lengths are 2.68 Å. In the sixth Ir site, Ir is bonded to six Mg and six Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg6Ir6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.79 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCo4Si by Materials Project

PrCo4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Si atoms. There are a spread of Pr–Co bond distances ranging from 2.85–3.14 Å. All Pr–Si bond lengths are 3.24 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr, five Co, and two equivalent Si atoms. There are four shorter (2.47 Å) and one longer (2.65 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Si atoms to form CoPr4Co6Si2 cuboctahedra that share corners with four equivalent SiPr4Co8 cuboctahedra, corners with twelve equivalent CoPr4Co6Si2 cuboctahedra, edges with four equivalent SiPr4Co8 cuboctahedra, edges with six equivalent CoPr4Co6Si2 cuboctahedra, faces with four equivalent SiPr4Co8 cuboctahedra, and faces with six equivalent CoPr4Co6Si2 cuboctahedra. Both Co–Co bond lengths are 2.57 Å. Both Co–Si bond lengths are 2.45 Å. Si is bonded to four equivalent Pr and eight Co atoms to form distorted SiPr4Co8 cuboctahedra that share corners with eight equivalent CoPr4Co6Si2 cuboctahedra, corners with eight equivalent SiPr4Co8 cuboctahedra, edges with two equivalent SiPr4Co8 cuboctahedra, edges with eight equivalent CoPr4Co6Si2 cuboctahedra, faces with two equivalent SiPr4Co8 cuboctahedra, and faces with eight equivalent CoPr4Co6Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo4Si by Materials Project

TaCo4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 7-coordinate geometry to twelve Co and one Si atom. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. The Ta–Si bond length is 2.67 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Si3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Si6 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the second Co site, Co is bonded to six equivalent Co and six equivalent Si atoms to form CoCo6Si6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Si3 cuboctahedra, edges with six equivalent CoCo6Si6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.28 Å. All Co–Si bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Si atoms to form distorted CoTa3Co6Si3 cuboctahedra that share corners with eighteen CoTa6Co6 cuboctahedra, edges with six equivalent CoTa3Co6Si3 cuboctahedra, and faces with eighteen CoTa6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Co–Co bond lengths. There are one shorter (2.55 Å) and two longer (2.78 Å) Co–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Ta, twelve Co, and three equivalent Si atoms. All Si–Si bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiNi4 by Materials Project

CeNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.77–3.13 Å. All Ce–Si bond lengths are 3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, seven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.91 Å. Both Ni–Si bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Si atoms to form NiCe4Si2Ni6 cuboctahedra that share corners with four equivalent SiCe4Ni8 cuboctahedra, corners with twelve equivalent NiCe4Si2Ni6 cuboctahedra, edges with four equivalent SiCe4Ni8 cuboctahedra, edges with six equivalent NiCe4Si2Ni6 cuboctahedra, faces with four equivalent SiCe4Ni8 cuboctahedra, and faces with six equivalent NiCe4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to four equivalent Ce and eight Ni atoms to form distorted SiCe4Ni8 cuboctahedra that share corners with eight equivalent NiCe4Si2Ni6 cuboctahedra, corners with eight equivalent SiCe4Ni8 cuboctahedra, edges with two equivalent SiCe4Ni8 cuboctahedra, edges with eight equivalent NiCe4Si2Ni6 cuboctahedra, faces with two equivalent SiCe4Ni8 cuboctahedra, and faces with eight equivalent NiCe4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSiNi4 by Materials Project

SmNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of Sm–Ni bond distances ranging from 2.84–3.14 Å. All Sm–Si bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm, five Ni, and two equivalent Si atoms. There are four shorter (2.48 Å) and one longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to four equivalent Sm, six Ni, and two equivalent Si atoms to form NiSm4Si2Ni6 cuboctahedra that share corners with four equivalent SiSm4Ni8 cuboctahedra, corners with twelve equivalent NiSm4Si2Ni6 cuboctahedra, edges with four equivalent SiSm4Ni8 cuboctahedra, edges with six equivalent NiSm4Si2Ni6 cuboctahedra, faces with four equivalent SiSm4Ni8 cuboctahedra, and faces with six equivalent NiSm4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to four equivalent Sm and eight Ni atoms to form distorted SiSm4Ni8 cuboctahedra that share corners with eight equivalent NiSm4Si2Ni6 cuboctahedra, corners with eight equivalent SiSm4Ni8 cuboctahedra, edges with two equivalent SiSm4Ni8 cuboctahedra, edges with eight equivalent NiSm4Si2Ni6 cuboctahedra, faces with two equivalent SiSm4Ni8 cuboctahedra, and faces with eight equivalent NiSm4Si2Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAlFe by Materials Project

UFeAl is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to four U, seven Fe, and five Al atoms. There are a spread of U–U bond distances ranging from 2.80–3.22 Å. There are a spread of U–Fe bond distances ranging from 2.90–3.08 Å. There are a spread of U–Al bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 5-coordinate geometry to three equivalent U, five Fe, and seven Al atoms. There are a spread of U–Fe bond distances ranging from 2.74–3.02 Å. There are a spread of U–Al bond distances ranging from 2.96–3.24 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six U, two equivalent Fe, and four Al atoms to form distorted FeU6Al4Fe2 cuboctahedra that share corners with four equivalent FeU6Al2Fe4 cuboctahedra, corners with eight AlU6Fe6 cuboctahedra, edges with six equivalent FeU6Al4Fe2 cuboctahedra, faces with eight FeU6Al4Fe2 cuboctahedra, and faces with twelve AlU6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.67 Å. There are a spread of Fe–Al bond distances ranging from 2.49–2.58 Å. In the second Fe site, Fe is bonded to six U, four Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with eight FeU6Al4Fe2 cuboctahedra, corners with ten AlU6Al4Fe2 cuboctahedra, edges with two equivalent FeU6Al2Fe4 cuboctahedra, edges with four equivalent AlU6Al4Fe2 cuboctahedra, faces with eight AlU6Fe6 cuboctahedra, and faces with ten FeU6Al4Fe2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.64 Å) Fe–Fe bond lengths. There are one shorter (2.49 Å) and one longer (2.58 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six U and six Fe atoms to form distorted AlU6Fe6 cuboctahedra that share corners with four equivalent FeU6Al4Fe2 cuboctahedra, corners with fourteen AlU6Fe6 cuboctahedra, edges with six AlU6Fe6 cuboctahedra, faces with four equivalent AlU6Al4Fe2 cuboctahedra, and faces with fourteen FeU6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six U, two equivalent Fe, and four Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with eight AlU6Fe6 cuboctahedra, corners with ten FeU6Al4Fe2 cuboctahedra, edges with two equivalent AlU6Al4Fe2 cuboctahedra, edges with four equivalent FeU6Al2Fe4 cuboctahedra, faces with eight FeU6Al4Fe2 cuboctahedra, and faces with ten AlU6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.65 Å. In the third Al site, Al is bonded to six U, two equivalent Fe, and four equivalent Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with six AlU6Fe6 cuboctahedra, corners with twelve FeU6Al4Fe2 cuboctahedra, edges with six AlU6Fe6 cuboctahedra, faces with eight equivalent AlU6Al4Fe2 cuboctahedra, and faces with ten FeU6Al4Fe2 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 Imma space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent U, six equivalent Mn, and six equivalent Al atoms. Both U–U bond lengths are 2.86 Å. There are two shorter (2.74 Å) and four longer (3.13 Å) U–Mn bond lengths. There are four shorter (3.11 Å) and two longer (3.15 Å) U–Al bond lengths. Mn is bonded to six equivalent U, two equivalent Mn, and four equivalent Al atoms to form distorted MnU6Mn2Al4 cuboctahedra that share corners with eight equivalent AlU6Mn4Al2 cuboctahedra, corners with ten equivalent MnU6Mn2Al4 cuboctahedra, edges with six equivalent MnU6Mn2Al4 cuboctahedra, faces with six equivalent MnU6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlU6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.76 Å. All Mn–Al bond lengths are 2.57 Å. Al is bonded to six equivalent U, four equivalent Mn, and two equivalent Al atoms to form AlU6Mn4Al2 cuboctahedra that share corners with eight equivalent MnU6Mn2Al4 cuboctahedra, corners with ten equivalent AlU6Mn4Al2 cuboctahedra, edges with six equivalent AlU6Mn4Al2 cuboctahedra, faces with six equivalent AlU6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnU6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rapid Phase Transitions of Thermotropic Glycolipid Quasicrystal and Frank‐Kasper Mesophases: A Mechanistic Rosetta Stone

Abstract Experimental results are presented that serve to lower the barrier for developing the science and technology of non‐classical thermotropic glycolipid mesophases, which now include dodecagonal quasicrystal (DDQC) and Frank–Kasper (FK) A15 and σ mesophases that can be produced under mild conditions from a versatile class of sugar‐polyolefin conjugates. By employing “alloys” comprised of mono‐ and disaccharide‐polyolefin conjugates, and optionally with vitamin E as a small molecule phase modulator, we report the spontaneous formation of stable A15 mesophases at ambient temperature. We further document a rich thermotropic phase map that includes DDQC, A15, and σ mesophases of tunable periodicity that are connected through rapid thermotropic phase transitions as a function of increasing temperature in the order: liquid‐like packing (LLP)→DDQC → A15→σ→ disorder. This first direct observation of a rapid thermotropic A15→σ phase transition provides support for a diffusionless martensitic process proceeding through strain‐induced introduction of planar defects into the A15 lattice.

36 MATERIALS SCIENCE↗