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DOE OSTI2020

Materials Data on PuBr3 by Materials Project

PuBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuBr3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pu–Br bond distances ranging from 2.88–3.16 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PuBr2 by Materials Project

PuBr2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing PuBr6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.99 Å) and two longer (3.02 Å) Pu–Br bond lengths. Br is bonded in a distorted T-shaped geometry to three equivalent Pu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pu3Br by Materials Project

Pu3Br is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded in a square co-planar geometry to four equivalent Br atoms. All Pu–Br bond lengths are 3.38 Å. Br is bonded to twelve equivalent Pu atoms to form a mixture of corner and face-sharing BrPu12 cuboctahedra.

36 MATERIALS SCIENCE↗