Materials Data on ZrSn by Materials Project

Abstract

ZrSn 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 to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent ZrZr6Sn6 cuboctahedra, corners with sixteen SnZr7Sn5 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.15–3.25 Å. In the second Zr site, Zr is bonded to five Zr and seven Sn atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with eight ZrZr5Sn7 cuboctahedra, corners with ten SnZr7Sn5 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with nine ZrZr6Sn6 cuboctahedra, and faces with eleven SnZr7Sn5 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are a spread of Zr–Sn bond distances ranging from 3.18–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with eight equivalent SnZr6Sn6 cuboctahedra, corners with ten ZrZr6Sn6 cuboctahedra, edges with six ZrZr5Sn7 cuboctahedra, edges with twelve SnZr7Sn5 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.22 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to seven Zr and five Sn atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with eight SnZr7Sn5 cuboctahedra, corners with ten ZrZr5Sn7 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr7Sn5 cuboctahedra, faces with nine SnZr7Sn5 cuboctahedra, and faces with eleven ZrZr6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.09–3.27 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six SnZr7Sn5 cuboctahedra, corners with twelve ZrZr6Sn6 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.21 Å.