Materials Data on Fe2SeS by Materials Project
Fe2SSe is Caswellsilverite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are one shorter (2.49 Å) and two longer (2.50 Å) Fe–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Fe–S bond lengths. Se2- is bonded to six equivalent Fe2+ atoms to form distorted edge-sharing SeFe6 pentagonal pyramids. S2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.
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