Materials Data on Ti3TeO8 by Materials Project

Abstract

Ti3TeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.90 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Te4+ atom.