Materials Data on CsPH3O3F by Materials Project
CsPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CsPH3O3F sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Cs–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.30 Å. The H–F bond length is 1.07 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.33+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one H+0.33+ atom.