Materials Data on Zr3Sc by Materials Project

Abstract

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.