Materials Data on Pu2Te4Cl2O11 by Materials Project

Abstract

Pu2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pu7+ sites. In the first Pu7+ site, Pu7+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing PuO7 pentagonal bipyramids. There are a spread of Pu–O bond distances ranging from 2.17–2.47 Å. In the second Pu7+ site, Pu7+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing PuO7 pentagonal bipyramids. There are a spread of Pu–O bond distances ranging from 2.13–2.45 Å. There are four inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.13 Å. In the second Te+2.50+ site, Te+2.50+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.87–1.96 Å. The Te–Cl bond length is 2.79 Å. In the third Te+2.50+ site, Te+2.50+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.87–1.97 Å. The Te–Cl bond length is 2.96 Å. In the fourth Te+2.50+ site, Te+2.50+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.15 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu7+ and one Te+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu7+ and one Te+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu7+ and one Te+2.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pu7+ and one Te+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pu7+ and two Te+2.50+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Pu7+ and one Te+2.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pu7+ and two Te+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu7+ and one Te+2.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te+2.50+ atoms.