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DOE OSTI2020

Materials Data on Au3Br by Materials Project

Au3Br crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 3.07 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Au–Br bond lengths are 2.97 Å. Br1- is bonded to twelve Au+0.33+ atoms to form a mixture of corner, edge, and face-sharing BrAu12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Au3Br by Materials Project

Au3Br crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33+ is bonded in a 2-coordinate geometry to four equivalent Au+0.33+ and four equivalent Br1- atoms. All Au–Au bond lengths are 2.82 Å. There are two shorter (3.14 Å) and two longer (3.39 Å) Au–Br bond lengths. Br1- is bonded in a 12-coordinate geometry to twelve equivalent Au+0.33+ atoms.

36 MATERIALS SCIENCE↗