Materials Data on ZrSn by Materials Project

Abstract

ZrSn crystallizes in the orthorhombic Amm2 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 five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.44 Å. There are a spread of Zr–Sn bond distances ranging from 2.99–3.41 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are two shorter (2.99 Å) and two longer (3.36 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.07–3.24 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are one shorter (3.08 Å) and four longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded to ten Zr and two equivalent Sn atoms to form a mixture of distorted edge and face-sharing SnZr10Sn2 cuboctahedra.