Materials Data on K2TeClF5 by Materials Project

Abstract

K2TeClF5 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 8-coordinate geometry to three equivalent Cl1- and five F1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.26 Å. There are a spread of K–F bond distances ranging from 2.67–3.11 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) K–Cl bond lengths. There are a spread of K–F bond distances ranging from 2.79–3.29 Å. Te4+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. Cl1- is bonded in a 5-coordinate geometry to five K1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three K1+ and one Te4+ atom.