Materials Data on KBCNF3 by Materials Project

Abstract

KBCNF3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to three equivalent N3- and seven F1- atoms. There are a spread of K–N bond distances ranging from 2.99–3.45 Å. There are a spread of K–F bond distances ranging from 2.79–3.16 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 single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one B3+ 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 three equivalent K1+ and one B3+ atom.