DOI: 10.17188/1271115
title: Materials Data on Sb2Te2O9 by Materials Project

description: 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 46–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 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 45–48°. 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 six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 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 1.93–2.43 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.95 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate 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 bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom.