Materials Data on Rb4Al2S5 by Materials Project

Abstract

Rb4Al2S5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.80 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.67 Å. In the fourth Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, corners with five AlS4 tetrahedra, and edges with two AlS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.20–3.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.34 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms.