Fe2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Sn(1) atom.
Fe2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with six equivalent Fe(2)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-66°. Both Fe(1)-S(1) bond lengths are 2.14 Å. Both Fe(1)-S(2) bond lengths are 2.22 Å. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Both Fe(2)-S(1) bond lengths are 2.34 Å. All Fe(2)-S(2) bond lengths are 2.36 Å. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Fe(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. Both Sn(1)-S(2) bond lengths are 2.59 Å. All Sn(1)-S(1) bond lengths are 2.59 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Sn(1) atom.