Materials Data on K3Fe6F19 by Materials Project

Abstract

K3Fe6F19 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to thirteen F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to fourteen F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.24 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.62–3.03 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.23 Å. There are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of Fe–F bond distances ranging from 1.99–2.16 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of Fe–F bond distances ranging from 1.99–2.14 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Fe–F bond distances ranging from 1.91–2.02 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of Fe–F bond distances ranging from 1.89–2.03 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two K1+ and two equivalent Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Fe+2.67+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Fe+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe+2.67+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe+2.67+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Fe+2.67+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Fe+2.67+ atoms. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Fe+2.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Fe+2.67+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Fe+2.67+ atoms.