Materials Data on Ag3P3O10 by Materials Project

Abstract

Ag3P3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag+1.67+ sites. In the first Ag+1.67+ site, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with four PO4 tetrahedra and edges with two equivalent AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.04–2.83 Å. In the second Ag+1.67+ site, Ag+1.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.51 Å) Ag–O bond lengths. 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 AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 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 AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag+1.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ag+1.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.67+ and one P5+ atom.