Materials Data on KZn2BCl2O3 by Materials Project

Abstract

KZn2BO3Cl2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent ZnClO3 tetrahedra and edges with six equivalent KCl6 octahedra. All K–Cl bond lengths are 3.26 Å. Zn2+ is bonded to three equivalent O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent KCl6 octahedra and corners with three equivalent ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zn–O bond lengths are 1.97 Å. The Zn–Cl bond length is 2.28 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. Cl1- is bonded to three equivalent K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK3Zn tetrahedra.