Materials Data on Zr2Sn by Materials Project

Abstract

Zr2Sn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three 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 3.31 Å. There are two shorter (3.02 Å) and two longer (3.25 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. There are one shorter (3.15 Å) and one longer (3.20 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 2.99–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six equivalent Sn atoms to form a mixture of distorted edge and face-sharing ZrZr6Sn6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.25 Å) Zr–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to nine Zr atoms.