Materials Data on Ag3P3HO9 by Materials Project

Abstract

Ag3P3HO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–3.07 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded to one H1- and four O2- atoms to form distorted AgHO4 trigonal bipyramids that share corners with four PO4 tetrahedra and edges with two equivalent AgHO4 trigonal bipyramids. The Ag–H bond length is 1.79 Å. There are a spread of Ag–O bond distances ranging from 2.34–2.70 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three equivalent AgHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AgHO4 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. H1- is bonded in a bent 120 degrees geometry to two equivalent Ag+1.33+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag+1.33+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag+1.33+ and one P5+ atom.