Materials Data on Rb2AgPS4 by Materials Project

Abstract

Rb2AgPS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Ag1+ and eight S2- atoms. The Rb–Ag bond length is 3.63 Å. There are a spread of Rb–S bond distances ranging from 3.41–3.99 Å. Ag1+ is bonded in a 4-coordinate geometry to one Rb1+ and four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.91 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Rb1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SRb4P square pyramids. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Ag1+, and one P5+ atom.