Materials Data on K2CuCl3 by Materials Project
K2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with four equivalent KCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight KCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent KCl7 pentagonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with six KCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten KCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.16–3.27 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four KCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven KCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing ClK5Cu octahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.