Ba2CoNiS4 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. Co(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. Ni(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Co(1) atom to form SBa5Co octahedra that share corners with four equivalent S(1)Ba5Co octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S site, S(2) is bonded to one Ba(2), four equivalent Ba(1), and one Ni(1) atom to form SBa5Ni octahedra that share corners with four equivalent S(2)Ba5Ni octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 14°. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Ni(1) atoms.
Ba2CoNiS4 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(2) atoms. The Ba(1)-S(1) bond length is 3.21 Å. All Ba(1)-S(2) bond lengths are 3.14 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. The Ba(2)-S(2) bond length is 3.17 Å. All Ba(2)-S(1) bond lengths are 3.13 Å. Co(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent S(3) atoms. The Co(1)-S(1) bond length is 2.26 Å. All Co(1)-S(3) bond lengths are 2.33 Å. Ni(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(3) atoms. The Ni(1)-S(2) bond length is 2.31 Å. All Ni(1)-S(3) bond lengths are 2.34 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), four equivalent Ba(2), and one Co(1) atom to form SBa5Co octahedra that share corners with four equivalent S(1)Ba5Co octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 13°. In the second S site, S(2) is bonded to one Ba(2), four equivalent Ba(1), and one Ni(1) atom to form SBa5Ni octahedra that share corners with four equivalent S(2)Ba5Ni octahedra, edges with four equivalent S(1)Ba5Co octahedra, and edges with four equivalent S(2)Ba5Ni octahedra. The corner-sharing octahedral tilt angles are 14°. In the third S site, S(3) is bonded in a 4-coordinate geometry to two equivalent Co(1) and two equivalent Ni(1) atoms.