Materials Data on K3InF6 by Materials Project

Abstract

K3InF6 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.22 Å. In the second K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.22 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six InF6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are three shorter (2.60 Å) and three longer (2.61 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) K–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All In–F bond lengths are 2.12 Å. In the second In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All In–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom.