Materials Data on TlVTeO5 by Materials Project
TlTeVO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.43 Å. Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, two equivalent Tl1+, and one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Tl1+, and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, two equivalent Tl1+, and one Te4+ atom.