Materials Data on RbSb2Au3S5 by Materials Project

Abstract

RbAu3Sb2S5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.89 Å. There are four inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.34 Å. In the third Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. In the fourth Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.98 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.61 Å) Sb–S bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Sb–S bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.47 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one Rb1+, two equivalent Au1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded to one Rb1+ and three Au1+ atoms to form corner-sharing SRbAu3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to three Au1+ and one Sb3+ atom to form corner-sharing SSbAu3 tetrahedra. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Au1+, and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Au1+ atoms.