Materials Data on PuMoBrO5 by Materials Project

Abstract

PuMoO5Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu5+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pu–O bond distances ranging from 1.81–2.35 Å. There are one shorter (2.95 Å) and one longer (3.03 Å) Pu–Br bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pu5+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.26 Å) and one longer (3.49 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Br1- atom. The O–Br bond length is 3.03 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pu5+ and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.04–3.59 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Pu5+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent Pu5+ and six O2- atoms.