Materials Data on K5In3F14 by Materials Project

Abstract

K5In3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.63–3.22 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.98 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.09 Å) and two longer (2.15 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to six F1- atoms to form corner-sharing InF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.09 Å) and four longer (2.12 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two In3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one In3+ atom.