Materials Data on RbPH3O4F by Materials Project
RbPH3O4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, six O2-, and three equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.97–3.32 Å. There are a spread of Rb–F bond distances ranging from 2.85–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one H1+ atom.