DOE OSTI2020
Tl2Te3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.38 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.23 Å. 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 1.87–1.94 Å. In the third 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 1.86–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Te4+ atom.