Materials Data on Zr3Si by Materials Project

Abstract

Zr3Si is beta Cu3Ti-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 Si atoms to form distorted ZrZr8Si4 cuboctahedra that share corners with four equivalent SiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Si4 cuboctahedra, edges with six equivalent SiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Si4 cuboctahedra, faces with four equivalent SiZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Si4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.95–3.17 Å. There are two shorter (3.01 Å) and two longer (3.06 Å) Zr–Si bond lengths. Si is bonded to twelve equivalent Zr atoms to form SiZr12 cuboctahedra that share corners with six equivalent SiZr12 cuboctahedra, corners with twelve equivalent ZrZr8Si4 cuboctahedra, edges with eighteen equivalent ZrZr8Si4 cuboctahedra, faces with eight equivalent SiZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Si4 cuboctahedra.