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 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.09 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Sn bond distances ranging from 2.92–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to seven Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.27 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms. There are one shorter (3.14 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Zr and eight Sn atoms.