Materials Data on CaPH4O5F by Materials Project

Abstract

CaPH4O5F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaPH4O5F sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 1-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.56 Å. There are a spread of Ca–O bond distances ranging from 1.89–2.93 Å. The Ca–F bond length is 2.40 Å. P5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.17–2.08 Å. The P–F bond length is 2.09 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one O2- atom. The H–O bond length is 1.12 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.11 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.29 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one P5+, and one F1- atom. The O–F bond length is 2.46 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and two H1+ atoms. F1- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one O2- atom.