Materials Data on Sr2Cu(SCl)2 by Materials Project
Sr2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Sr–S bond lengths are 3.06 Å. There are one shorter (2.97 Å) and four longer (3.42 Å) Sr–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.30 Å. Both Cu–Cl bond lengths are 3.05 Å. S2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing SSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.