Materials Data on Bi2Te4O11 by Materials Project

Abstract

Bi2Te4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.95 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.77 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 1.90–2.37 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.93 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 1.90–2.47 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.73 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ 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 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Bi3+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Te4+ atoms.