Materials Data on Zr4FeSe8 by Materials Project

Abstract

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 second Zr+3.50+ site, Zr+3.50+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four equivalent FeSe6 octahedra and edges with six ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Zr–Se bond distances ranging from 2.68–2.75 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve ZrSe6 octahedra and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.62 Å) and two longer (2.65 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.50+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Zr+3.50+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.50+ and one Fe2+ atom.