Materials Data on Te5PbO11 by Materials Project

Abstract

PbTe5O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.14 Å. There are five 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 1.91–2.16 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 1.87–2.49 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (1.99 Å) Te–O bond length. In the fourth 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 1.89–2.19 Å. In the fifth 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 1.88–2.79 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and three Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Te4+ atoms.