Materials Data on KBC3N3F by Materials Project
KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 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 1.17 Å. In the second 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 third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom.