Materials Data on KB6S4(Cl3O4)2 by Materials Project

Abstract

KB3S4O8Cl3(BCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve chloroborane molecules and two KB3S4O8Cl3 ribbons oriented in the (0, 0, 1) direction. In each KB3S4O8Cl3 ribbon, K1+ is bonded in a 6-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.43–3.57 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.81 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. In the third B3+ site, B3+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.80 Å. There are four inequivalent S+0.75+ sites. In the first S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S+0.75+ site, S+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one S+0.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+0.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+0.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S+0.75+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one B3+ atom.