Materials Data on KBCF6 by Materials Project

Abstract

KBCF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.35 Å. B3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All B–F bond lengths are 1.42 Å. C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ atom.