Materials Data on Ag6Te4W3O20 by Materials Project

Abstract

W3Ag6Te4O20 is Brookite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. In the second W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.65 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.96 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.57 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+, one Ag1+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, two equivalent Ag1+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, two Ag1+, and one Te4+ atom.