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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 Zr3Sc by Materials Project

ScZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Zr atoms to form ScZr12 cuboctahedra that share corners with six equivalent ScZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sc4 cuboctahedra, edges with eighteen equivalent ZrZr8Sc4 cuboctahedra, faces with eight equivalent ScZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sc4 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to four equivalent Sc and eight equivalent Zr atoms to form ZrZr8Sc4 cuboctahedra that share corners with four equivalent ScZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sc4 cuboctahedra, edges with six equivalent ScZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sc4 cuboctahedra, faces with four equivalent ScZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sc4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.26 Å.

36 MATERIALS SCIENCE↗