Materials Data on ZrSn3 by Materials Project

Abstract

ZrSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Sn atoms to form ZrSn12 cuboctahedra that share corners with four equivalent ZrSn12 cuboctahedra, edges with eight equivalent ZrSn12 cuboctahedra, edges with sixteen equivalent SnZr4Sn8 cuboctahedra, faces with four equivalent ZrSn12 cuboctahedra, and faces with eight equivalent SnZr4Sn8 cuboctahedra. There are four shorter (3.09 Å) and eight longer (3.36 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.36 Å. In the second Sn site, Sn is bonded to four equivalent Zr and eight Sn atoms to form distorted SnZr4Sn8 cuboctahedra that share corners with twelve equivalent SnZr4Sn8 cuboctahedra, edges with eight equivalent ZrSn12 cuboctahedra, edges with eight equivalent SnZr4Sn8 cuboctahedra, faces with four equivalent ZrSn12 cuboctahedra, and faces with ten equivalent SnZr4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.09 Å.