Materials Data on KB6F6 by Materials Project

Abstract

KB6F6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two KB6F6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.70–2.93 Å. In the second K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.69–3.21 Å. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fifth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the sixth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two K and one B atom. In the second F site, F is bonded in a single-bond geometry to one K and one B atom. In the third F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one K and one B atom.