DOI: 10.17188/1271455
title: Materials Data on KBS4(ClO3)4 by Materials Project

description: KBS4(O3Cl)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SClO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.92 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SClO3 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. The S–Cl bond length is 2.03 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There is two shorter (1.44 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.02 Å. In the third S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid and a cornercorner with one BO4 tetrahedra. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the fourth S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.