Materials Data on Zr5AlSn3 by Materials Project
Zr5AlSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.09 Å. In the second Zr site, Zr is bonded to two equivalent Al and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sn5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
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