Materials Data on HfZr3 by Materials Project

Abstract

HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Zr atoms to form HfZr12 cuboctahedra that share corners with six equivalent HfZr12 cuboctahedra, corners with twelve equivalent ZrHf4Zr8 cuboctahedra, edges with eighteen equivalent ZrHf4Zr8 cuboctahedra, faces with eight equivalent HfZr12 cuboctahedra, and faces with twelve equivalent ZrHf4Zr8 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.23 Å) Hf–Zr bond lengths. Zr is bonded to four equivalent Hf and eight equivalent Zr atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent HfZr12 cuboctahedra, corners with fourteen equivalent ZrHf4Zr8 cuboctahedra, edges with six equivalent HfZr12 cuboctahedra, edges with twelve equivalent ZrHf4Zr8 cuboctahedra, faces with four equivalent HfZr12 cuboctahedra, and faces with sixteen equivalent ZrHf4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.19–3.23 Å.