Fe2SSe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. Fe(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing FeSe3S3 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Se(1) is bonded to six equivalent Fe(1) atoms to form distorted edge-sharing SeFe6 pentagonal pyramids. S(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms.
Fe2SSe is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. Fe(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form a mixture of corner, edge, and face-sharing FeSe3S3 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. All Fe(1)-Se(1) bond lengths are 2.49 Å. All Fe(1)-S(1) bond lengths are 2.36 Å. Se(1) is bonded to six equivalent Fe(1) atoms to form distorted edge-sharing SeFe6 pentagonal pyramids. S(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms.