Materials Data on KBC4NF9 by Materials Project

Abstract

KC4NF9B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four boron molecules and one KC4NF9 framework. In the KC4NF9 framework, K1+ is bonded in a 10-coordinate geometry to one N3- and nine F1- atoms. The K–N bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.76–3.06 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. 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. In the third 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. N3- is bonded in a linear geometry to one K1+ and one C2+ atom. There are five 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 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.