Materials Data on Ag2(MoO4)3 by Materials Project

Abstract

Ag2(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.34 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share edges with two equivalent AgO6 octahedra and edges with two equivalent AgO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.29–2.56 Å. In the second Ag3+ site, Ag3+ is bonded to five O2- atoms to form edge-sharing AgO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.33–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ag3+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Ag3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Ag3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one Ag3+ atom.