Materials Data on Cs3PO4 by Materials Project
Cs3PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.57 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom.