Materials Data on Ag2As2O7 by Materials Project

Abstract

Ag2As2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.82 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.07–2.21 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.74–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ag2+ and two equivalent As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.