Materials Data on Zr3Sb by Materials Project

Abstract

Zr3Sb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Sb atoms to form distorted ZrZr8Sb4 cuboctahedra that share corners with four equivalent SbZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sb4 cuboctahedra, edges with six equivalent SbZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sb4 cuboctahedra, faces with four equivalent SbZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sb4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.17 Å. There are two shorter (3.15 Å) and two longer (3.18 Å) Zr–Sb bond lengths. Sb is bonded to twelve equivalent Zr atoms to form SbZr12 cuboctahedra that share corners with six equivalent SbZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sb4 cuboctahedra, edges with eighteen equivalent ZrZr8Sb4 cuboctahedra, faces with eight equivalent SbZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sb4 cuboctahedra.