Materials Data on KB(CF3)4 by Materials Project

Abstract

K(CF3)4B crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four boron molecules and one K(CF3)4 framework. In the K(CF3)4 framework, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) C–F bond length. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ 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 one K1+ and one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.