Materials Data on Zr2Sn by Materials Project

Abstract

Zr2Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. Both Zr–Zr bond lengths are 3.17 Å. All Zr–Sn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form ZrZr6Sn6 cuboctahedra that share corners with twelve equivalent SnZr9 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent SnZr9 cuboctahedra, and faces with two equivalent ZrZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.26 Å. Sn is bonded to nine Zr atoms to form distorted SnZr9 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with fifteen equivalent SnZr9 cuboctahedra, edges with three equivalent ZrZr6Sn6 cuboctahedra, and faces with five equivalent SnZr9 cuboctahedra.