Materials Data on ZrSn by Materials Project

Abstract

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.28 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.14–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.69 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are two shorter (3.10 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to nine Zr and one Sn atom.