Materials Data on Zr3Sn by Materials Project

Abstract

Zr3Sn 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 Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Zr–Sn bond lengths. Sn is bonded to twelve equivalent Zr atoms to form SnZr12 cuboctahedra that share corners with six equivalent SnZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sn4 cuboctahedra, edges with eighteen equivalent ZrZr8Sn4 cuboctahedra, faces with eight equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra.