Materials Data on Cs2PH5O6 by Materials Project

Abstract

Cs2PH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.11 Å) and one longer (3.14 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight H1+ and eight O2- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.31 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.64 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two H1+ atoms.