Materials Data on K2NaCrCl6 by Materials Project

Abstract

K2NaCrCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent CrCl6 octahedra. All K–Cl bond lengths are 3.60 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent CrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 Å. Cr3+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Cr3+ atom.