Materials Data on Ba2Cu(SCl)2 by Materials Project

Abstract

Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Cl1- atoms. There are one shorter (3.06 Å) and four longer (3.44 Å) Ba–S bond lengths. All Ba–Cl bond lengths are 3.31 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.41 Å. All Cu–Cl bond lengths are 2.43 Å. S2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted SBa5Cu octahedra that share corners with five equivalent SBa5Cu octahedra, corners with twelve equivalent ClBa4Cu2 octahedra, edges with eight equivalent SBa5Cu octahedra, and faces with four equivalent ClBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. Cl1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted ClBa4Cu2 octahedra that share corners with two equivalent ClBa4Cu2 octahedra, corners with twelve equivalent SBa5Cu octahedra, edges with two equivalent ClBa4Cu2 octahedra, faces with four equivalent SBa5Cu octahedra, and faces with four equivalent ClBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.