Materials Data on TeSO5 by Materials Project

Abstract

TeSO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.86 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.18 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.18 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.72 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom.