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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UBrO2 by Materials Project

UO2Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UO2Br sheets oriented in the (0, 1, 0) direction. U5+ is bonded to five O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing UBr2O5 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.31 Å. Both U–Br bond lengths are 2.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U5+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBr4O9 by Materials Project

U(O2Br)3O2BrO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules; one BrO cluster; and two U(O2Br)3 ribbons oriented in the (1, 1, 0) direction. In the BrO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Br+3.50+ atoms. There are one shorter (1.73 Å) and one longer (2.39 Å) O–Br bond lengths. Br+3.50+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. In each U(O2Br)3 ribbon, U4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.79 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Br+3.50+ atom. The O–Br bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. There are three inequivalent Br+3.50+ sites. In the first Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the second Br+3.50+ site, Br+3.50+ is bonded in a single-bond geometry to one O2- atom. In the third Br+3.50+ site, Br+3.50+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBrO5 by Materials Project

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.

36 MATERIALS SCIENCE↗