Cr2FeSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CrSeS5 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(1)SeS5 octahedra, and edges with four equivalent Cr(2)Se2S4 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form CrSe2S4 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form FeSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form FeS4 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Fe(2) atom.
Cr2FeSeS3 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Se(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CrSeS5 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(1)SeS5 octahedra, and edges with four equivalent Cr(2)Se2S4 octahedra. The Cr(1)-Se(1) bond length is 2.52 Å. The Cr(1)-S(2) bond length is 2.42 Å. Both Cr(1)-S(1) bond lengths are 2.44 Å. Both Cr(1)-S(3) bond lengths are 2.44 Å. In the second Cr site, Cr(2) is bonded to two equivalent Se(1), one S(1), one S(3), and two equivalent S(2) atoms to form CrSe2S4 octahedra that share corners with three equivalent Fe(2)S4 tetrahedra, corners with three equivalent Fe(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. Both Cr(2)-Se(1) bond lengths are 2.53 Å. The Cr(2)-S(1) bond length is 2.43 Å. The Cr(2)-S(3) bond length is 2.42 Å. Both Cr(2)-S(2) bond lengths are 2.43 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form FeSe2S2 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Both Fe(1)-Se(1) bond lengths are 2.40 Å. Both Fe(1)-S(1) bond lengths are 2.29 Å. In the second Fe site, Fe(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form FeS4 tetrahedra that share corners with six equivalent Cr(2)Se2S4 octahedra and corners with six equivalent Cr(1)SeS5 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Both Fe(2)-S(2) bond lengths are 2.34 Å. Both Fe(2)-S(3) bond lengths are 2.36 Å. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(1) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Cr(2), two equivalent Cr(1), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Fe(2) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Fe(2) atom.