Materials Data on Cs2P2H2O7 by Materials Project
Cs2H2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.45 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four 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 distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.