Materials Data on UBrO5 by Materials Project

Abstract

UO5Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two UO5Br sheets oriented in the (0, 0, 1) direction. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form distorted edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the third O2- site, O2- is bonded in a water-like geometry to two U5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two U5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a water-like geometry to two O2- atoms. In the second Br5+ site, Br5+ is bonded in a bent 120 degrees geometry to two O2- atoms.