Materials Data on ZnAg2P2O7 by Materials Project

Abstract

Ag2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.77 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.85 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom.