DOI: 10.17188/1283271
title: Materials Data on RbPHO3F by Materials Project

description: RbPHO3F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one H1+, seven O2-, and two F1- atoms. The Rb–H bond length is 3.08 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.60 Å. There are one shorter (2.88 Å) and one longer (3.25 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.89–3.06 Å. The Rb–F bond length is 2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, seven O2-, and two F1- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.46 Å. There are one shorter (3.08 Å) and one longer (3.33 Å) Rb–F bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, seven O2-, and two F1- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.88–3.47 Å. There are one shorter (3.13 Å) and one longer (3.33 Å) Rb–F bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. The P–F bond length is 1.67 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. The P–F bond length is 1.61 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. The P–F bond length is 1.62 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. The P–F bond length is 1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom.