Materials Data on TlAgTeO3 by Materials Project

Abstract

AgTlTeO3 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–3.10 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.62–3.16 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Tl1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ag1+, one Tl1+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ag1+, three equivalent Tl1+, and one Te4+ atom.