DOI: 10.17188/1268623
title: Materials Data on LiBS4(ClO3)4 by Materials Project

description: LiBS4(O3Cl)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiBS4(O3Cl)4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SClO3 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. 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 corners with two equivalent LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.02 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–Cl bond length is 2.03 Å. In the third S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with two equivalent LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. The S–Cl bond length is 2.02 Å. In the fourth S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. The S–Cl bond length is 2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a 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 distorted single-bond geometry to one S6+ atom.