Materials Data on Te3SeO8 by Materials Project

Abstract

Te3SeO8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3SeO8 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.50 Å. In the second Te6+ site, Te6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.21 Å. In the third Te6+ site, Te6+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.27 Å. Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Te6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te6+ and one Se2- atom.