Materials Data on AgAsO3 by Materials Project

Abstract

AgAsO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent AsO4 tetrahedra and edges with three equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.30–2.93 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with five AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.37–2.61 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with seven AgO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of As–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one As5+ atom.