DOI: 10.17188/1704078
title: Materials Data on KB6H4(OF3)2 by Materials Project

description: KB4H4(OF2)2(FB1)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boron monofluoride molecules and two KB4H4(OF2)2 clusters. In one of the KB4H4(OF2)2 clusters, K is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. There are a spread of K–F bond distances ranging from 2.69–3.02 Å. There are four 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 1.40 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 1.39 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and two H atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one K and one B atom. In the second F site, F is bonded in a distorted 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 single-bond geometry to one K and one B atom. In one of the KB4H4(OF2)2 clusters, K is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. There are a spread of K–F bond distances ranging from 2.82–3.19 Å. There are four 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 1.40 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 1.41 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. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent K and two H atoms. In the second O site, O is bonded in a water-like geometry to one K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one 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 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.