Materials Data on Zr4FeSe8 by Materials Project

Kristin Persson
Zr4FeSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent FeSe6 octahedra, edges with six ZrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–Se bond distances ranging from 2.69–2.76 Å. In the...
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