Materials Data on Cs2PO3F by Materials Project

Abstract

Cs2PO3F 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 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.18 Å. There are one shorter (3.26 Å) and two longer (3.62 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.27–3.67 Å. The Cs–F bond length is 3.19 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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. F1- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.