Materials Data on Rb3PS4 by Materials Project
Rb3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.57 Å. In the second 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 3.32–3.58 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one P5+ atom to form edge-sharing SRb5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one P5+ atom.