Materials Data on Rb2PO3F by Materials Project

Abstract

Rb2PO3F 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 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 3.14–3.23 Å. The Rb–F bond length is 2.91 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.88–3.07 Å. The Rb–F bond length is 3.01 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 distorted single-bond geometry to five Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom.