Materials Data on LuZr3 by Materials Project

Abstract

LuZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Zr atoms to form LuZr12 cuboctahedra that share corners with six equivalent LuZr12 cuboctahedra, corners with twelve equivalent ZrLu4Zr8 cuboctahedra, edges with eighteen equivalent ZrLu4Zr8 cuboctahedra, faces with eight equivalent LuZr12 cuboctahedra, and faces with twelve equivalent ZrLu4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.30 Å) Lu–Zr bond lengths. Zr is bonded to four equivalent Lu and eight equivalent Zr atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent LuZr12 cuboctahedra, corners with fourteen equivalent ZrLu4Zr8 cuboctahedra, edges with six equivalent LuZr12 cuboctahedra, edges with twelve equivalent ZrLu4Zr8 cuboctahedra, faces with four equivalent LuZr12 cuboctahedra, and faces with sixteen equivalent ZrLu4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.22–3.36 Å.