Materials Data on Sb2Te2O9 by Materials Project

Abstract

Sb2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fourth Sb5+ site, Sb5+ is bonded to five O2- atoms to form corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent Te4+ sites. In the first 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 1.83–2.18 Å. In the second 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 1.93–2.51 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 1.90–2.74 Å. In the fourth Te4+ site, Te4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.89 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sb5+ and two equivalent Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms.