Materials Data on KSbF4 by Materials Project

Abstract

KSbF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.74–2.88 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.04 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.98–2.28 Å. In the second Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted corner-sharing SbF5 square pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.27 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FK3Sb tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sb3+ atoms.