Materials Data on K3Fe5F15 by Materials Project

Abstract

K3Fe5F15 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share faces with two equivalent KF12 cuboctahedra and faces with eight FeF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–2.90 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.09 Å. There are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Fe–F bond distances ranging from 1.93–2.02 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Fe–F bond distances ranging from 2.01–2.06 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Fe–F bond distances ranging from 2.01–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Fe+2.40+ atoms.