Materials Data on K3NaFeCl6 by Materials Project

Abstract

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.