Materials Data on Zr6BI12 by Materials Project
Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.
36 MATERIALS SCIENCE↗