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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.39 Å. Na1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Fe–Cl bond lengths are 2.51 Å. Cl1- is bonded to four equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4NaFe octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.

36 MATERIALS SCIENCE↗