Materials Data on Cu4I3Cl by Materials Project

Cu4I3Cl is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CuI6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.80 Å) and four longer (2.85 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- and two equivalent Cl1- atoms to form CuI4Cl2 octahedra that share corners with six equivalent CuI4Cl2 octahedra and edges with twelve CuI6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.80 Å) and two longer (2.84 Å) Cu–I bond lengths. Both Cu–Cl bond lengths are 2.78 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing CuI4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Cu–I bond lengths are 2.77 Å. Both Cu–Cl bond lengths are 2.80 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second I1- site, I1- is bonded to six Cu1+ atoms to form ICu6 octahedra that share corners with two equivalent ICu6 octahedra, corners with four equivalent ClCu6 octahedra, edges with two equivalent ClCu6 octahedra, and edges with ten ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent ICu6 octahedra, edges with two equivalent ClCu6 octahedra, and edges with ten ICu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.