Materials Data on Ag2Te3Mo3O16 by Materials Project

Abstract

Mo3Ag2Te3O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.28 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 1.77–2.26 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.60 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.93 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two Ag1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Ag1+ atom.