Materials Data on K3YF6 by Materials Project
K3YF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.17 Å. In the second K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of K–F bond distances ranging from 2.61–2.70 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Y–F bond distances ranging from 2.19–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom.