Materials Data on Rb4B2S4O17 by Materials Project

Abstract

Rb4B2S4O17 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- atoms to form RbO7 pentagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with six SO4 tetrahedra, and edges with two equivalent RbO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.91–3.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.14 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, a cornercorner with one BO4 tetrahedra, and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid and corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO7 pentagonal bipyramids and a cornercorner with one BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.61 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom.