Materials Data on CsPHO3F by Materials Project

Abstract

CsPHO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to two equivalent H1+, eight O2-, and two equivalent F1- atoms. There are one shorter (3.28 Å) and one longer (3.36 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.03–3.56 Å. There are one shorter (3.46 Å) and one longer (3.62 Å) Cs–F bond lengths. 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 1.49–1.58 Å. The P–F bond length is 1.62 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to three equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.