Materials Data on Zr5Sn3B by Materials Project
Zr5BSn3 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 3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Sn atoms. Both Zr–B bond lengths are 2.45 Å. There are a spread of Zr–Sn bond distances ranging from 2.97–3.26 Å. B is bonded to six equivalent Zr atoms to form face-sharing BZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
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