Materials Data on ZrSc2 by Materials Project

Abstract

Sc2Zr is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Sc and five equivalent Zr atoms to form ScZr5Sc7 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with five equivalent ZrZr3Sc9 cuboctahedra, edges with thirteen ScZr5Sc7 cuboctahedra, faces with eight equivalent ZrZr3Sc9 cuboctahedra, and faces with twelve ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.21–3.35 Å. There are a spread of Sc–Zr bond distances ranging from 3.16–3.28 Å. In the second Sc site, Sc is bonded to eight Sc and four equivalent Zr atoms to form ScZr4Sc8 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with nine ScZr5Sc7 cuboctahedra, edges with nine equivalent ZrZr3Sc9 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.09–3.32 Å. There are two shorter (3.19 Å) and two longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to nine Sc and three equivalent Zr atoms to form ZrZr3Sc9 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with four equivalent ZrZr3Sc9 cuboctahedra, edges with fourteen ScZr5Sc7 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.28 Å) Zr–Zr bond lengths.