Materials Data on KCu3S2ClO9 by Materials Project

Abstract

KCu3S2O9Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.66 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- and one Cl1- atom to form CuClO5 octahedra that share corners with four SO4 tetrahedra and edges with three CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. The Cu–Cl bond length is 2.34 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- and one Cl1- atom to form distorted CuClO5 octahedra that share corners with four SO4 tetrahedra and edges with three CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. The Cu–Cl bond length is 2.39 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with four CuClO5 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 28–67°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Cu2+ atoms.