Cr2CoSeS3 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 Co(2)S4 tetrahedra, corners with three equivalent Co(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 Co(2)S4 tetrahedra, corners with three equivalent Co(1)Se2S2 tetrahedra, edges with two equivalent Cr(2)Se2S4 octahedra, and edges with four equivalent Cr(1)SeS5 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CoSe2S2 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 53-65°. In the second Co site, Co(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CoS4 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 53-56°. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Co(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 Co(1) atom to form a mixture of distorted corner and edge-sharing SCr3Co tetrahedra. 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 Co(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Co(2) atom.
Cr2CoSeS3 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 Co(2)S4 tetrahedra, corners with three equivalent Co(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 2.38 Å. Both Cr(1)-S(1) bond lengths are 2.40 Å. Both Cr(1)-S(3) bond lengths are 2.40 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 Co(2)S4 tetrahedra, corners with three equivalent Co(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 2.41 Å. The Cr(2)-S(3) bond length is 2.39 Å. Both Cr(2)-S(2) bond lengths are 2.37 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Se(1) and two equivalent S(1) atoms to form CoSe2S2 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 53-65°. Both Co(1)-Se(1) bond lengths are 2.30 Å. Both Co(1)-S(1) bond lengths are 2.17 Å. In the second Co site, Co(2) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form CoS4 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 53-56°. Both Co(2)-S(2) bond lengths are 2.21 Å. Both Co(2)-S(3) bond lengths are 2.23 Å. Se(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(2), and one Co(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 Co(1) atom to form a mixture of distorted corner and edge-sharing SCr3Co tetrahedra. 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 Co(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one Co(2) atom.