BaCuS2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner, face, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.
BaCuS2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. All Ba(1)-S(1) bond lengths are 3.23 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. All Cu(1)-S(1) bond lengths are 2.37 Å. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of corner, face, and edge-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°.