Materials Data on Zn6Sb5 by Materials Project
Zn6Sb5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zn2+ is bonded in a 2-coordinate geometry to one Zn2+ and five Sb+2.40- atoms. The Zn–Zn bond length is 2.54 Å. There are a spread of Zn–Sb bond distances ranging from 2.67–3.13 Å. There are two inequivalent Sb+2.40- sites. In the first Sb+2.40- site, Sb+2.40- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second Sb+2.40- site, Sb+2.40- is bonded in a 8-coordinate geometry to six equivalent Zn2+ and two equivalent Sb+2.40- atoms. There are one shorter (3.20 Å) and one longer (3.22 Å) Sb–Sb bond lengths.
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