Materials Data on RbAg7S4 by Materials Project

Abstract

RbAg7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.60 Å) and four longer (3.68 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Rb–S bond lengths. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.67 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.66 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and five Ag1+ atoms.