Materials Data on Fe7Se3 by Materials Project

Abstract

Fe7Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three Se atoms. There are a spread of Fe–Se bond distances ranging from 2.34–2.65 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Fe–Se bond distances ranging from 2.45–2.93 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Se atoms. Both Fe–Se bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Fe–Se bond distances ranging from 2.55–2.71 Å. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Fe–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Fe atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to seven Fe atoms.