Materials Data on K2Cu(ClF)2 by Materials Project

Abstract

K2Cu(ClF)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (3.21 Å) and one longer (3.29 Å) K–Cl bond lengths. All K–F bond lengths are 2.92 Å. Cu2+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form corner-sharing CuCl2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Cl bond lengths are 2.33 Å. There are two shorter (1.92 Å) and two longer (2.56 Å) Cu–F bond lengths. Cl1- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Cu2+ atom. F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.