BaScCuS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ScS6 octahedra that share corners with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Sc(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Cu(1) atoms.
BaScCuS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both Ba(1)-S(2) bond lengths are 3.14 Å. There are four shorter (3.25 Å) and two longer (3.40 Å) Ba(1)-S(1) bond lengths. Sc(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ScS6 octahedra that share corners with two equivalent Sc(1)S6 octahedra, edges with two equivalent Sc(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Both Sc(1)-S(2) bond lengths are 2.60 Å. All Sc(1)-S(1) bond lengths are 2.64 Å. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Sc(1)S6 octahedra. Both Cu(1)-S(1) bond lengths are 2.30 Å. Both Cu(1)-S(2) bond lengths are 2.35 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), and two equivalent Cu(1) atoms.