Materials Data on AgTeO3 by Materials Project

Abstract

AgTeO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.68 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.88 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.41 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and two equivalent Te4+ atoms.