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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 monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share faces with two equivalent FeCl6 octahedra. There are four shorter (2.84 Å) and two longer (2.98 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both K–Cl bond lengths are 2.97 Å. Na1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Na–Cl bond lengths are 2.46 Å. Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share faces with two equivalent KCl6 octahedra. There are four shorter (2.39 Å) and two longer (2.71 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Fe2+ atom.

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↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Cl1- atoms to form distorted KCl5 trigonal bipyramids that share corners with two equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with two equivalent KCl5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–83°. There are a spread of K–Cl bond distances ranging from 2.90–3.51 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share corners with four equivalent KCl5 trigonal bipyramids, edges with two equivalent KCl6 octahedra, and edges with four equivalent KCl5 trigonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.03–3.37 Å. Na1+ is bonded in a distorted rectangular see-saw-like geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.64–3.50 Å. Fe2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four K1+ atoms. In the second Cl1- site, Cl1- is bonded to three K1+ and two equivalent Na1+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK3Na2 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.20 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.29 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.29 Å. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 octahedra that share faces with two FeCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.79–2.92 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. There are four shorter (2.50 Å) and two longer (2.53 Å) Fe–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the second Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the third Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fourth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the fifth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids. In the sixth Cl1- site, Cl1- is bonded to three K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner and face-sharing ClK3NaFe square pyramids.

36 MATERIALS SCIENCE↗