Materials Data on Ca2Cu(SCl)2 by Materials Project
Ca2Cu(SCl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to four S2- and two equivalent Cl1- atoms to form CaS4Cl2 octahedra that share corners with six equivalent CaS4Cl2 octahedra, edges with four equivalent CaS4Cl2 octahedra, and edges with four equivalent CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.80 Å. Both Ca–Cl bond lengths are 2.65 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form CuS2Cl4 octahedra that share corners with six equivalent CuS2Cl4 octahedra and edges with eight equivalent CaS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.65 Å. All Cu–Cl bond lengths are 2.80 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form corner-sharing SCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms.