Materials Data on CsBS3O11 by Materials Project

Abstract

CsBS3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.64 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.57 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ 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 bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a distorted 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 Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and 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 single-bond geometry to one Cs1+ and one S6+ atom.