Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent Br(1) atoms. Cu(1) is bonded to two equivalent S(1) and four equivalent Br(1) atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to five equivalent Ba(1) and one Cu(1) atom to form distorted SBa5Cu octahedra that share corners with five equivalent S(1)Ba5Cu octahedra, corners with twelve equivalent Br(1)Ba4Cu2 octahedra, edges with eight equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. Br(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form BrBa4Cu2 octahedra that share corners with two equivalent Br(1)Ba4Cu2 octahedra, corners with twelve equivalent S(1)Ba5Cu octahedra, edges with two equivalent Br(1)Ba4Cu2 octahedra, faces with four equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°.
Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent Br(1) atoms. There is one shorter (2.99 Å) and four longer (3.59 Å) Ba(1)-S(1) bond lengths. All Ba(1)-Br(1) bond lengths are 3.43 Å. Cu(1) is bonded to two equivalent S(1) and four equivalent Br(1) atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-S(1) bond lengths are 2.40 Å. All Cu(1)-Br(1) bond lengths are 2.54 Å. S(1) is bonded to five equivalent Ba(1) and one Cu(1) atom to form distorted SBa5Cu octahedra that share corners with five equivalent S(1)Ba5Cu octahedra, corners with twelve equivalent Br(1)Ba4Cu2 octahedra, edges with eight equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. Br(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form BrBa4Cu2 octahedra that share corners with two equivalent Br(1)Ba4Cu2 octahedra, corners with twelve equivalent S(1)Ba5Cu octahedra, edges with two equivalent Br(1)Ba4Cu2 octahedra, faces with four equivalent S(1)Ba5Cu octahedra, and faces with four equivalent Br(1)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°.