Materials Data on K3DyCl6 by Materials Project

Abstract

K3DyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All K–Cl bond lengths are 3.97 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to five K1+ and one Dy3+ atom.