Materials Data on UTe3Pb2O11 by Materials Project

Abstract

UPb2Te3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.46 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.01 Å. There are three inequivalent Te4+ sites. In the first 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 1.92–2.92 Å. In the second 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 1.89–2.84 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Pb2+, and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb2+ atom.