Materials Data on KBC4NF9 by Materials Project

Abstract

K(CF3)3BCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four 2-azonia-3-bora-1-propyne molecules and one K(CF3)3 framework. In the K(CF3)3 framework, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.07 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second 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 five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a 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 distorted single-bond geometry to one K1+ and one C2+ atom.