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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrSc by Materials Project

ScZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Zr atoms to form ScZr6Sc6 cuboctahedra that share corners with eighteen equivalent ScZr6Sc6 cuboctahedra, edges with six equivalent ScZr6Sc6 cuboctahedra, edges with twelve equivalent ZrZr6Sc6 cuboctahedra, faces with eight equivalent ScZr6Sc6 cuboctahedra, and faces with twelve equivalent ZrZr6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.27 Å. All Sc–Zr bond lengths are 3.19 Å. Zr is bonded to six equivalent Sc and six equivalent Zr atoms to form ZrZr6Sc6 cuboctahedra that share corners with eighteen equivalent ZrZr6Sc6 cuboctahedra, edges with six equivalent ZrZr6Sc6 cuboctahedra, edges with twelve equivalent ScZr6Sc6 cuboctahedra, faces with eight equivalent ZrZr6Sc6 cuboctahedra, and faces with twelve equivalent ScZr6Sc6 cuboctahedra. All Zr–Zr bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSc(NiSn)2 by Materials Project

ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.

36 MATERIALS SCIENCE↗