Materials Data on K3ReClF6 by Materials Project
K3ReClF6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both K–Cl bond lengths are 3.08 Å. There are a spread of K–F bond distances ranging from 2.88–3.05 Å. In the second K1+ site, K1+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form KCl2F4 octahedra that share corners with four equivalent ReF6 octahedra and corners with six equivalent KCl2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. Both K–Cl bond lengths are 3.05 Å. All K–F bond lengths are 3.14 Å. Re4+ is bonded to six F1- atoms to form ReF6 octahedra that share corners with four equivalent KCl2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. All Re–F bond lengths are 1.99 Å. Cl1- is bonded to six K1+ atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Re4+ atom.