Materials Data on Zr5Sn3S by Materials Project
Zr5Sn3S 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 3.03 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent S atoms. There are three shorter (3.00 Å) and two longer (3.26 Å) Zr–Sn bond lengths. Both Zr–S bond lengths are 2.64 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. S is bonded to six equivalent Zr atoms to form face-sharing SZr6 octahedra.
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